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howto:gpu_namd

NAMD

This page describes how to use NAMD 2.9 on the GPU nodes of sun.chpc.ac.za.

Basic Usage

To use NAMD add the following lines to your PBS job script:

source /etc/profile.d/modules.sh
module add /opt/gridware/applications/gpu/modules/namd/2.9

Test Case

In this section we describe how to run a simple NAMD job. Run this test case to verify the installation is working correctly.

Download the test case

Retrieve the files from the installation directory:

cp -r /opt/gridware/applications/gpu/namd/2.9/chpc/test .
cd test

PBS job script

Below is the PBS job script for executing the job on two of the six available GPU nodes:

namd.pbs
#!/bin/bash
#PBS -N test_namd
#PBS -l select=2:ncpus=24:mpiprocs=24
#PBS -l walltime=12:00:00
#PBS -j oe
#PBS -q kepla_k20
 
source /etc/profile.d/modules.sh
module add /opt/gridware/applications/gpu/modules/namd/2.9
 
cd $PBS_O_WORKDIR
 
mpirun namd2 +idlepoll apoa1.namd

Submit the job

Submit the job using the following command:

qsub namd.pbs

Expected output

Your output should look similar to the following:

expected.out
Charm++> Running on MPI version: 2.1
Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE)
Charm++> Running on non-SMP mode
Converse/Charm++ Commit ID: v6.4.0-beta1-0-g5776d21
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 2 unique compute nodes (24-way SMP).
Charm++> cpu topology info is gathered in 0.044 seconds.
Info: NAMD 2.9 for Linux-x86_64-MPI-CUDA
Info: 
Info: Please visit http://www.ks.uiuc.edu/Research/namd/
Info: for updates, documentation, and support information.
Info: 
Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005)
Info: in all publications reporting results obtained with NAMD.
Info: 
Info: Based on Charm++/Converse 60400 for mpi-linux-x86_64
Info: Built Fri Mar 7 16:40:59 SAST 2014 by swyngaard on cnode-9-31
Info: 1 NAMD  2.9  Linux-x86_64-MPI-CUDA  48    cnode-9-31  swyngaard
Info: Running on 48 processors, 48 nodes, 2 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 0.0543489 s
Pe 42 physical rank 18 will use CUDA device of pe 32
Pe 38 physical rank 14 will use CUDA device of pe 32
Pe 24 physical rank 0 will use CUDA device of pe 32
Pe 30 physical rank 6 will use CUDA device of pe 32
Pe 34 physical rank 10 will use CUDA device of pe 32
Pe 44 physical rank 20 will use CUDA device of pe 32
Pe 43 physical rank 19 will use CUDA device of pe 32
Pe 29 physical rank 5 will use CUDA device of pe 32
Pe 26 physical rank 2 will use CUDA device of pe 32
Pe 27 physical rank 3 will use CUDA device of pe 32
Pe 28 physical rank 4 will use CUDA device of pe 32
Pe 33 physical rank 9 will use CUDA device of pe 32
Pe 39 physical rank 15 will use CUDA device of pe 32
Pe 41 physical rank 17 will use CUDA device of pe 32
Pe 46 physical rank 22 will use CUDA device of pe 32
Pe 47 physical rank 23 will use CUDA device of pe 32
Pe 35 physical rank 11 will use CUDA device of pe 32
Pe 36 physical rank 12 will use CUDA device of pe 32
Pe 45 physical rank 21 will use CUDA device of pe 32
Pe 25 physical rank 1 will use CUDA device of pe 32
Pe 40 physical rank 16 will use CUDA device of pe 32
Pe 31 physical rank 7 will use CUDA device of pe 32
Pe 32 physical rank 8 binding to CUDA device 0 on cnode-9-32: 'Tesla K20m'  Mem: 4799MB  Rev: 3.5
Pe 37 physical rank 13 will use CUDA device of pe 32
Did not find +devices i,j,k,... argument, using all
Pe 4 physical rank 4 will use CUDA device of pe 16
Pe 1 physical rank 1 will use CUDA device of pe 16
Pe 0 physical rank 0 will use CUDA device of pe 16
Pe 16 physical rank 16 binding to CUDA device 0 on cnode-9-31: 'Tesla K20m'  Mem: 4799MB  Rev: 3.5
Pe 8 physical rank 8 will use CUDA device of pe 16
Pe 9 physical rank 9 will use CUDA device of pe 16
Pe 10 physical rank 10 will use CUDA device of pe 16
Pe 15 physical rank 15 will use CUDA device of pe 16
Info: 36.6992 MB of memory in use based on /proc/self/stat
Info: Configuration file is apoa1.namd
Info: Working in the current directory /opt/gridware/applications/gpu/namd/2.9/chpc/test
Pe 17 physical rank 17 will use CUDA device of pe 16
Pe 20 physical rank 20 will use CUDA device of pe 16
Pe 3 physical rank 3 will use CUDA device of pe 16
Pe 14 physical rank 14 will use CUDA device of pe 16
Pe 23 physical rank 23 will use CUDA device of pe 16
Pe 18 physical rank 18 will use CUDA device of pe 16
Pe 19 physical rank 19 will use CUDA device of pe 16
Pe 22 physical rank 22 will use CUDA device of pe 16
Pe 7 physical rank 7 will use CUDA device of pe 16
Pe 13 physical rank 13 will use CUDA device of pe 16
TCL: Suspending until startup complete.
Pe 5 physical rank 5 will use CUDA device of pe 16
Pe 6 physical rank 6 will use CUDA device of pe 16
Pe 12 physical rank 12 will use CUDA device of pe 16
Pe 2 physical rank 2 will use CUDA device of pe 16
Pe 21 physical rank 21 will use CUDA device of pe 16
Pe 11 physical rank 11 will use CUDA device of pe 16
Info: SIMULATION PARAMETERS:
Info: TIMESTEP               1
Info: NUMBER OF STEPS        500
Info: STEPS PER CYCLE        20
Info: PERIODIC CELL BASIS 1  108.861 0 0
Info: PERIODIC CELL BASIS 2  0 108.861 0
Info: PERIODIC CELL BASIS 3  0 0 77.758
Info: PERIODIC CELL CENTER   0 0 0
Info: LOAD BALANCER  Centralized
Info: LOAD BALANCING STRATEGY  New Load Balancers -- DEFAULT
Info: LDB PERIOD             4000 steps
Info: FIRST LDB TIMESTEP     100
Info: LAST LDB TIMESTEP     -1
Info: LDB BACKGROUND SCALING 1
Info: HOM BACKGROUND SCALING 1
Info: PME BACKGROUND SCALING 1
Info: MIN ATOMS PER PATCH    40
Info: INITIAL TEMPERATURE    300
Info: CENTER OF MASS MOVING INITIALLY? NO
Info: DIELECTRIC             1
Info: EXCLUDE                SCALED ONE-FOUR
Info: 1-4 ELECTROSTATICS SCALED BY 1
Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED
Info: NO DCD TRAJECTORY OUTPUT
Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT
Info: NO VELOCITY DCD OUTPUT
Info: NO FORCE DCD OUTPUT
Info: OUTPUT FILENAME        /usr/tmp/apoa1-out
Info: BINARY OUTPUT FILES WILL BE USED
Info: NO RESTART FILE
Info: SWITCHING ACTIVE
Info: SWITCHING ON           10
Info: SWITCHING OFF          12
Info: PAIRLIST DISTANCE      13.5
Info: PAIRLIST SHRINK RATE   0.01
Info: PAIRLIST GROW RATE     0.01
Info: PAIRLIST TRIGGER       0.3
Info: PAIRLISTS PER CYCLE    2
Info: PAIRLISTS ENABLED
Info: MARGIN                 0
Info: HYDROGEN GROUP CUTOFF  2.5
Info: PATCH DIMENSION        16
Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL
Info: TIMING OUTPUT STEPS    20
Info: PARTICLE MESH EWALD (PME) ACTIVE
Info: PME TOLERANCE               1e-06
Info: PME EWALD COEFFICIENT       0.257952
Info: PME INTERPOLATION ORDER     4
Info: PME GRID DIMENSIONS         108 108 80
Info: PME MAXIMUM GRID SPACING    1.5
Info: Attempting to read FFTW data from FFTW_NAMD_2.9_Linux-x86_64-MPI-CUDA.txt
Info: Optimizing 6 FFT steps.  1... 2... 3... 4... 5... 6...   Done.
Info: Writing FFTW data to FFTW_NAMD_2.9_Linux-x86_64-MPI-CUDA.txt
Info: FULL ELECTROSTATIC EVALUATION FREQUENCY      4
Info: USING VERLET I (r-RESPA) MTS SCHEME.
Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS
Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS
Info: RANDOM NUMBER SEED     74269
Info: USE HYDROGEN BONDS?    NO
Info: COORDINATE PDB         apoa1.pdb
Info: STRUCTURE FILE         apoa1.psf
Info: PARAMETER file: XPLOR format! (default) 
Info: PARAMETERS             par_all22_prot_lipid.xplor
Info: PARAMETERS             par_all22_popc.xplor
Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS
Info: SUMMARY OF PARAMETERS:
Info: 177 BONDS
Info: 435 ANGLES
Info: 446 DIHEDRAL
Info: 45 IMPROPER
Info: 0 CROSSTERM
Info: 83 VDW
Info: 6 VDW_PAIRS
Info: 0 NBTHOLE_PAIRS
Info: TIME FOR READING PSF FILE: 1.64075
Info: TIME FOR READING PDB FILE: 0.341024
Info: 
Info: ****************************
Info: STRUCTURE SUMMARY:
Info: 92224 ATOMS
Info: 70660 BONDS
Info: 74136 ANGLES
Info: 74130 DIHEDRALS
Info: 1402 IMPROPERS
Info: 0 CROSSTERMS
Info: 0 EXCLUSIONS
Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE)
Info: 276669 DEGREES OF FREEDOM
Info: 32992 HYDROGEN GROUPS
Info: 4 ATOMS IN LARGEST HYDROGEN GROUP
Info: 32992 MIGRATION GROUPS
Info: 4 ATOMS IN LARGEST MIGRATION GROUP
Info: TOTAL MASS = 553785 amu
Info: TOTAL CHARGE = -14 e
Info: MASS DENSITY = 0.997951 g/cm^3
Info: ATOM DENSITY = 0.100081 atoms/A^3
Info: *****************************
Info: 
Info: Entering startup at 4.19928 s, 76.8594 MB of memory in use
Info: Startup phase 0 took 0.000693083 s, 76.9141 MB of memory in use
Info: Startup phase 1 took 0.479969 s, 96.543 MB of memory in use
Info: Startup phase 2 took 0.00201201 s, 97.3164 MB of memory in use
Info: Startup phase 3 took 0.000560999 s, 97.3242 MB of memory in use
Info: PATCH GRID IS 6 (PERIODIC) BY 6 (PERIODIC) BY 4 (PERIODIC)
Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY
Info: REMOVING COM VELOCITY 0.00117959 0.0289175 0.0202933
Info: LARGEST PATCH (56) HAS 718 ATOMS
Info: Startup phase 4 took 0.0467761 s, 110.809 MB of memory in use
Info: PME using 36 and 36 processors for FFT and reciprocal sum.
Info: PME USING 36 GRID NODES AND 36 TRANS NODES
Info: PME GRID LOCATIONS: 1 2 3 5 6 7 9 10 11 13 ...
Info: PME TRANS LOCATIONS: 1 2 3 4 5 6 8 9 10 12 ...
Info: Startup phase 5 took 0.00777197 s, 110.988 MB of memory in use
Info: Startup phase 6 took 0.0422399 s, 117.512 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 7 took 0.041312 s, 117.586 MB of memory in use
Info: CREATING 3264 COMPUTE OBJECTS
Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625
Info: NONBONDED TABLE SIZE: 769 POINTS
Pe 16 hosts 3 local and 93 remote patches for pe 16
Pe 32 hosts 3 local and 93 remote patches for pe 32
Info: Startup phase 8 took 2.10888 s, 116.957 MB of memory in use
Info: Startup phase 9 took 0.000379801 s, 116.957 MB of memory in use
Info: Startup phase 10 took 0.000149012 s, 116.969 MB of memory in use
Info: Finished startup at 6.93003 s, 116.969 MB of memory in use
 
Info: useSync: 1 useProxySync: 0
Pe 16 has 3 local and 93 remote patches and 81 local and 1863 remote computes.
Pe 32 has 3 local and 93 remote patches and 81 local and 1863 remote computes.
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:       0     12352.4560     14603.1480      4549.0710        48.1064        -362073.7715     24230.2047         0.0000         0.0000     82752.2738        -223538.5117       301.0300   -306290.7854   -223524.1844       301.0300          -2568.3462     -3581.9308    921491.4634     -2568.3462     -3581.9308
 
ENERGY:       1     18844.4140     15785.9129      4571.2456        53.5350        -361670.7065     24320.0732         0.0000         0.0000     75223.8499        -222871.6759       273.6437   -298095.5257   -223477.4130       273.6437          -3192.0764     -3496.9819    921491.4634     -3192.0764     -3496.9819
 
ENERGY:       2     29488.6244     18758.6018      4637.0922        69.5539        -360338.6618     24512.6818         0.0000         0.0000     61082.0519        -221790.0558       222.1997   -282872.1077   -223475.4873       222.1997          -4269.3184     -3353.8469    921491.4634     -4269.3184     -3353.8469
 
ENERGY:       3     29918.6899     22271.8870      4734.9574        94.3383        -358090.3826     24690.5658         0.0000         0.0000     54714.9791        -221664.9652       199.0381   -276379.9443   -223476.7141       199.0381          -4381.5373     -3200.4068    921491.4634     -4381.5373     -3200.4068
 
ENERGY:       4     19827.4632     25006.8866      4848.8883       125.1326        -355303.9458     24850.2466         0.0000         0.0000     58070.8612        -222574.4674       211.2458   -280645.3286   -223446.4480       211.2458          -3363.8448     -3047.8106    921491.4634     -3363.8448     -3047.8106
 
ENERGY:       5     13036.3464     26178.7955      4962.9626       158.6498        -352372.2942     25089.2933         0.0000         0.0000     59867.7673        -223078.4793       217.7825   -282946.2466   -223360.0863       217.7825          -2382.8757     -2851.2858    921491.4634     -2382.8757     -2851.2858
 
ENERGY:       6     18385.4889     25630.3464      5063.5879       191.5051        -349783.2140     25460.2908         0.0000         0.0000     52507.9801        -222544.0147       191.0096   -275051.9948   -223356.0654       191.0096          -2314.5201     -2605.6952    921491.4634     -2314.5201     -2605.6952
 
ENERGY:       7     27980.5922     23734.7917      5141.9526       220.6179        -347598.1289     25888.3108         0.0000         0.0000     42953.1163        -221678.7475       156.2516   -264631.8638   -223352.3348       156.2516          -2593.5068     -2341.3409    921491.4634     -2593.5068     -2341.3409
 
ENERGY:       8     28660.3939     21173.3711      5194.4399       243.5492        -345793.3414     26266.6630         0.0000         0.0000     42465.0552        -221789.8690       154.4762   -264254.9241   -223295.8499       154.4762          -2188.6063     -2106.8871    921491.4634     -2188.6063     -2106.8871
 
ENERGY:       9     20060.8534     18806.4016      5223.1938       258.7497        -344110.1232     26592.3728         0.0000         0.0000     50541.7996        -222626.7522       183.8572   -273168.5519   -223230.3610       183.8572          -1150.7878     -1886.7173    921491.4634     -1150.7878     -1886.7173
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      10     14350.7513     17395.0187      5234.2194       265.4606        -342745.3859     26964.2982         0.0000         0.0000     55373.6225        -223162.0152       201.4340   -278535.6377   -223231.4880       201.4340           -586.5848     -1656.3779    921491.4634      -586.5848     -1656.3779
 
ENERGY:      11     18841.9146     17384.8973      5236.2376       263.7888        -341713.2298     27435.7269         0.0000         0.0000     49899.6767        -222650.9879       181.5213   -272550.6646   -223230.9542       181.5213          -1087.4638     -1400.8749    921491.4634     -1087.4638     -1400.8749
 
ENERGY:      12     26285.2484     18611.6972      5237.4073       254.5717        -340969.2247     27946.4473         0.0000         0.0000     40727.6771        -221906.1756       148.1561   -262633.8527   -223171.9507       148.1561          -1886.8853     -1155.0010    921491.4634     -1886.8853     -1155.0010
 
ENERGY:      13     25810.1500     20340.2303      5243.3632       239.3557        -340247.4913     28409.1095         0.0000         0.0000     38364.4936        -221840.7889       139.5595   -260205.2826   -223110.2782       139.5595          -1878.3190      -948.0373    921491.4634     -1878.3190      -948.0373
 
ENERGY:      14     18229.5243     21618.1921      5255.0116       219.9345        -339811.4137     28840.9899         0.0000         0.0000     43120.5440        -222527.2173       156.8607   -265647.7614   -223112.0894       156.8607          -1024.4216      -789.5926    921491.4634     -1024.4216      -789.5926
 
ENERGY:      15     14141.3197     21914.0307      5270.4560       198.4604        -339999.8322     29330.8157         0.0000         0.0000     46274.3599        -222870.3897       168.3334   -269144.7497   -223113.5203       168.3334           -275.7691      -653.6790    921491.4634      -275.7691      -653.6790
 
ENERGY:      16     18533.5911     21379.4911      5286.3851       177.1318        -341073.6773     29909.7335         0.0000         0.0000     43310.7598        -222476.5851       157.5526   -265787.3448   -223107.0176       157.5526           -215.6334      -533.8888    921491.4634      -215.6334      -533.8888
 
ENERGY:      17     24285.5783     20685.3896      5300.2788       158.0484        -342718.3875     30498.5434         0.0000         0.0000     39857.6355        -221932.9135       144.9911   -261790.5490   -223067.2821       144.9911           -418.1575      -445.5661    921491.4634      -418.1575      -445.5661
 
ENERGY:      18     23242.4136     20468.5404      5310.2669       142.6287        -344641.7259     31004.6178         0.0000         0.0000     42308.9770        -222164.2816       153.9084   -264473.2586   -223068.2906       153.9084           -264.3945      -408.2168    921491.4634      -264.3945      -408.2168
 
ENERGY:      19     18143.9447     20989.5382      5316.6986       131.8195        -346529.5404     31435.0147         0.0000         0.0000     47714.2716        -222798.2531       173.5714   -270512.5246   -223070.7925       173.5714             42.2342      -391.9269    921491.4634        42.2342      -391.9269
 
LDB: ============= START OF LOAD BALANCING ============== 8.00874
LDB: ============== END OF LOAD BALANCING =============== 8.00901
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 8.0117
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 20  CPU: 3.27973, 0.0383299/step  Wall: 3.27973, 0.03833/step, 0.00511066 hours remaining, 120.074219 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      20     17965.5082     22055.0022      5321.8166       125.9641        -348206.0837     31863.1916         0.0000         0.0000     47960.4060        -222914.1949       174.4668   -270874.6009   -223082.1275       174.4668           -133.5160      -346.2461    921491.4634      -133.5160      -346.2461
 
ENERGY:      21     24039.1477     23261.1526      5329.8144       124.9655        -349366.7733     32292.2070         0.0000         0.0000     42039.3691        -222280.1170       152.9277   -264319.4861   -223062.7750       152.9277           -740.1238      -247.3452    921491.4634      -740.1238      -247.3452
 
ENERGY:      22     27739.0534     24128.7778      5344.8274       128.0345        -349763.5503     32626.3943         0.0000         0.0000     37948.0796        -221848.3833       138.0447   -259796.4629   -223061.7478       138.0447           -900.9727      -130.7294    921491.4634      -900.9727      -130.7294
 
ENERGY:      23     23247.6218     24272.5001      5370.4261       134.1644        -349332.7446     32798.5889         0.0000         0.0000     41280.9263        -222228.5170       150.1687   -263509.4433   -223062.9597       150.1687           -121.3424       -27.5409    921491.4634      -121.3424       -27.5409
 
ENERGY:      24     16511.7989     23459.6002      5407.7253       142.1781        -348420.1953     32881.1379         0.0000         0.0000     47144.4504        -222873.3045       171.4986   -270017.7550   -223056.2265       171.4986            942.8174        70.7321    921491.4634       942.8174        70.7321
 
ENERGY:      25     16917.9729     21778.2499      5454.8979       151.0024        -347594.2118     32990.1534         0.0000         0.0000     47486.3002        -222815.6350       172.7421   -270301.9352   -223052.6411       172.7421           1272.3316       195.8020    921491.4634      1272.3316       195.8020
 
ENERGY:      26     23581.2495     19675.3781      5506.8483       159.5879        -347249.8822     33136.8767         0.0000         0.0000     43029.5317        -222160.4102       156.5296   -265189.9418   -223051.0711       156.5296            769.6920       319.4586    921491.4634       769.6920       319.4586
 
ENERGY:      27     26456.6571     17946.7171      5557.4976       167.2902        -347403.7726     33225.8792         0.0000         0.0000     42147.2265        -221902.5049       153.3200   -264049.7314   -223050.6149       153.3200            220.9600       393.4553    921491.4634       220.9600       393.4553
 
ENERGY:      28     21041.4530     17329.1445      5601.2349       173.7565        -347813.1648     33197.6938         0.0000         0.0000     47975.5975        -222494.2846       174.5220   -270469.8821   -223000.9579       174.5220             79.3647       400.0035    921491.4634        79.3647       400.0035
 
ENERGY:      29     15396.3285     18061.9569      5634.3622       178.8635        -348340.7587     33114.5289         0.0000         0.0000     52817.3161        -223137.4025       192.1349   -275954.7187   -223013.1712       192.1349           -116.5729       392.4740    921491.4634      -116.5729       392.4740
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      30     18751.3233     19660.0000      5655.0720       182.5488        -348790.1893     33061.3829         0.0000         0.0000     48617.0498        -222862.8126       176.8555   -271479.8624   -223013.8748       176.8555           -820.4624       415.5580    921491.4634      -820.4624       415.5580
 
ENERGY:      31     27694.6083     21259.1917      5664.2777       184.9292        -348929.6387     33008.7564         0.0000         0.0000     39136.7289        -221981.1465       142.3687   -261117.8754   -223012.2790       142.3687          -1451.7233       461.1597    921491.4634     -1451.7233       461.1597
 
ENERGY:      32     30068.3006     22087.7566      5665.1946       186.2527        -348469.0394     32843.9504         0.0000         0.0000     35956.7900        -221660.7945       130.8009   -257617.5845   -222878.9950       130.8009           -898.5895       477.3065    921491.4634      -898.5895       477.3065
 
ENERGY:      33     21814.4528     21866.1332      5662.7061       186.8470        -347503.6760     32534.1268         0.0000         0.0000     43073.5189        -222365.8911       156.6896   -265439.4100   -222874.5455       156.6896            944.6131       440.0553    921491.4634       944.6131       440.0553
 
ENERGY:      34     13147.3111     20822.2892      5661.3979       187.1340        -346393.7924     32190.8168         0.0000         0.0000     51261.5215        -223123.3218       186.4753   -274384.8433   -222872.9540       186.4753           2726.5839       368.7840    921491.4634      2726.5839       368.7840
 
ENERGY:      35     14939.6509     19533.2499      5664.6030       187.4822        -345707.7103     31927.1441         0.0000         0.0000     50536.7352        -222918.8451       183.8388   -273455.5803   -222870.0381       183.8388           3009.4235       277.4479    921491.4634      3009.4235       277.4479
 
ENERGY:      36     23992.3974     18619.5074      5673.2496       188.1408        -345737.3333     31728.1236         0.0000         0.0000     43465.0746        -222070.8399       158.1140   -265535.9145   -222792.0321       158.1140           1784.5684       140.3744    921491.4634      1784.5684       140.3744
 
ENERGY:      37     27662.2255     18556.0066      5686.0147       189.1732        -346400.0816     31489.8273         0.0000         0.0000     41035.8375        -221780.9967       149.2771   -262816.8342   -222775.5045       149.2771            190.1735       -80.6858    921491.4634       190.1735       -80.6858
 
ENERGY:      38     21417.9378     19485.8105      5699.4377       190.5893        -347297.7157     31169.8357         0.0000         0.0000     46867.9079        -222466.1968       170.4926   -269334.1047   -222782.0619       170.4926          -1003.5968      -364.5298    921491.4634     -1003.5968      -364.5298
 
ENERGY:      39     14905.2237     21194.3386      5709.6099       192.2155        -348062.7113     30839.3052         0.0000         0.0000     52072.4399        -223149.5785       189.4252   -275222.0184   -222787.0213       189.4252          -2066.1461      -632.8167    921491.4634     -2066.1461      -632.8167
 
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 40  CPU: 4.0765, 0.0398383/step  Wall: 4.0765, 0.0398383/step, 0.00509045 hours remaining, 120.410156 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      40     18175.3599     23091.9569      5712.9358       193.7348        -348398.2155     30569.6509         0.0000         0.0000     47793.1520        -222861.4252       173.8584   -270654.5773   -222793.8182       173.8584          -3285.7415      -815.2540    921491.4634     -3285.7415      -815.2540
 
ENERGY:      41     27454.8870     24388.3918      5707.1918       194.7030        -347995.8602     30320.0437         0.0000         0.0000     37998.5020        -221932.1410       138.2281   -259930.6430   -222754.4020       138.2281          -3958.1843      -910.3647    921491.4634     -3958.1843      -910.3647
 
ENERGY:      42     30245.9539     24360.9860      5691.6425       194.6820        -346664.4306     29990.5975         0.0000         0.0000     34554.7342        -221625.8346       125.7006   -256180.5689   -222751.2001       125.7006          -2975.8349      -957.4882    921491.4634     -2975.8349      -957.4882
 
ENERGY:      43     22419.9722     22840.1880      5668.3973       193.3181        -344560.9858     29566.0259         0.0000         0.0000     41572.6687        -222300.4156       151.2299   -263873.0843   -222748.7791       151.2299           -409.1582      -982.6141    921491.4634      -409.1582      -982.6141
 
ENERGY:      44     13688.4020     20366.2330      5642.0657       190.5055        -342301.4398     29148.0680         0.0000         0.0000     50206.1905        -223059.9750       182.6363   -273266.1655   -222788.4721       182.6363           2147.8114      -988.6272    921491.4634      2147.8114      -988.6272
 
ENERGY:      45     14321.3927     17966.5928      5618.8528       186.4747        -340529.5399     28826.8312         0.0000         0.0000     50723.4321        -222885.9636       184.5179   -273609.3957   -222752.0267       184.5179           3022.0402      -984.5709    921491.4634      3022.0402      -984.5709
 
ENERGY:      46     21810.6437     16543.1808      5604.0198       181.6744        -339670.8883     28585.2997         0.0000         0.0000     44777.2678        -222168.8020       162.8874   -266946.0698   -222750.8048       162.8874           1990.1838     -1018.3110    921491.4634      1990.1838     -1018.3110
 
ENERGY:      47     25437.8273     16504.7543      5601.0143       176.7219        -339657.7582     28339.3583         0.0000         0.0000     41682.3665        -221915.7156       151.6290   -263598.0821   -222754.3235       151.6290             55.0317     -1124.3023    921491.4634        55.0317     -1124.3023
 
ENERGY:      48     21357.4978     17642.4327      5610.4024       172.2808        -340166.7785     28053.5971         0.0000         0.0000     44880.0615        -222450.5063       163.2613   -267330.5678   -222747.1714       163.2613          -1888.3389     -1283.5569    921491.4634     -1888.3389     -1283.5569
 
ENERGY:      49     16985.3479     19390.6192      5630.3268       169.0118        -340783.9821     27774.3518         0.0000         0.0000     47923.0368        -222911.2879       174.3308   -270834.3247   -222724.7486       174.3308          -3676.8408     -1432.9577    921491.4634     -3676.8408     -1432.9577
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      50     19512.3343     21075.3242      5656.6872       167.3303        -341202.6462     27545.1474         0.0000         0.0000     44585.1350        -222660.6878       162.1885   -267245.8228   -222725.7394       162.1885          -5131.3110     -1515.3680    921491.4634     -5131.3110     -1515.3680
 
ENERGY:      51     25615.9650     22157.8900      5684.9265       167.4742        -341125.8171     27329.2436         0.0000         0.0000     38129.3451        -222040.9728       138.7041   -260170.3178   -222723.9713       138.7041          -5492.7203     -1521.7016    921491.4634     -5492.7203     -1521.7016
 
ENERGY:      52     26599.6030     22300.8196      5710.5518       169.4110        -340421.4942     27055.9664         0.0000         0.0000     36644.3537        -221940.7887       133.3021   -258585.1425   -222663.7855       133.3021          -4033.1283     -1479.2041    921491.4634     -4033.1283     -1479.2041
 
ENERGY:      53     20876.6502     21508.4694      5730.1461       172.8898        -339217.1638     26725.3355         0.0000         0.0000     41780.5360        -222423.1369       151.9861   -264203.6728   -222626.2494       151.9861          -1166.1140     -1403.4245    921491.4634     -1166.1140     -1403.4245
 
ENERGY:      54     15863.6197     20168.3376      5741.5285       177.3851        -338073.2940     26418.0579         0.0000         0.0000     46874.2851        -222830.0801       170.5158   -269704.3652   -222621.7844       170.5158           1612.3388     -1309.4532    921491.4634      1612.3388     -1309.4532
 
ENERGY:      55     17325.1366     18996.7426      5745.1663       182.3519        -337578.8241     26195.0885         0.0000         0.0000     46522.3908        -222611.9473       169.2357   -269134.3381   -222617.3840       169.2357           2924.2813     -1225.6686    921491.4634      2924.2813     -1225.6686
 
ENERGY:      56     21834.6870     18663.5717      5743.6576       187.2685        -338017.1077     26036.4457         0.0000         0.0000     43350.8916        -222200.5856       157.6986   -265551.4772   -222593.7256       157.6986           2523.3229     -1193.7080    921491.4634      2523.3229     -1193.7080
 
ENERGY:      57     22701.7274     19414.2306      5740.7557       191.7051        -339107.3263     25883.0074         0.0000         0.0000     42990.4643        -222185.4359       156.3875   -265175.9002   -222571.0850       156.3875            977.9740     -1232.4572    921491.4634       977.9740     -1232.4572
 
ENERGY:      58     19883.4021     20861.6902      5739.1612       195.2448        -340404.0218     25718.3659         0.0000         0.0000     45412.5790        -222593.5787       165.1985   -268006.1577   -222577.2753       165.1985          -1125.4564     -1313.3454    921491.4634     -1125.4564     -1313.3454
 
ENERGY:      59     19374.3701     22284.0505      5740.2014       197.5678        -341451.5800     25574.4083         0.0000         0.0000     45544.2891        -222736.6928       165.6776   -268280.9820   -222582.1505       165.6776          -3410.9817     -1378.8055    921491.4634     -3410.9817     -1378.8055
 
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 60  CPU: 4.8839, 0.0403702/step  Wall: 4.8839, 0.0403702/step, 0.00493414 hours remaining, 120.636719 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      60     23449.5595     23017.7112      5743.3629       198.4359        -341914.9267     25462.5810         0.0000         0.0000     41666.6188        -222376.6574       151.5717   -264043.2762   -222570.0192       151.5717          -5199.9724     -1391.4481    921491.4634     -5199.9724     -1391.4481
 
ENERGY:      61     26674.8021     22795.7117      5746.9970       197.7621        -341506.9750     25336.4942         0.0000         0.0000     38754.3422        -222000.8656       140.9776   -260755.2079   -222553.7328       140.9776          -5512.0448     -1343.4927    921491.4634     -5512.0448     -1343.4927
 
ENERGY:      62     23713.4170     21736.9340      5748.3979       195.5099        -340178.0894     25149.1782         0.0000         0.0000     41422.2964        -222212.3561       150.6829   -263634.6525   -222551.4846       150.6829          -3887.2296     -1256.4698    921491.4634     -3887.2296     -1256.4698
 
ENERGY:      63     17514.2964     20290.2611      5745.1982       191.8566        -338254.3899     24925.7550         0.0000         0.0000     46858.5927        -222728.4299       170.4587   -269587.0226   -222547.1089       170.4587          -1126.0415     -1146.1496    921491.4634     -1126.0415     -1146.1496
 
ENERGY:      64     15617.7507     18981.2967      5735.7976       187.1745        -336395.5985     24738.9852         0.0000         0.0000     48293.1948        -222841.3990       175.6774   -271134.5938   -222560.8598       175.6774           1265.7229     -1044.0574    921491.4634      1265.7229     -1044.0574
 
ENERGY:      65     19705.6115     18234.5288      5720.3362       182.0596        -335286.1143     24621.8902         0.0000         0.0000     44429.9728        -222391.7153       161.6240   -266821.6881   -222558.9378       161.6240           2327.9114      -981.0885    921491.4634      2327.9114      -981.0885
 
ENERGY:      66     23379.2988     18178.9049      5700.6402       177.0884        -335166.9231     24541.2309         0.0000         0.0000     41150.1948        -222039.5652       149.6931   -263189.7600   -222559.0130       149.6931           2144.1010     -1012.7129    921491.4634      2144.1010     -1012.7129
 
ENERGY:      67     21519.5721     18700.7381      5680.7491       172.8626        -335834.9522     24451.4114         0.0000         0.0000     43013.1218        -222296.4971       156.4699   -265309.6189   -222563.3656       156.4699           1146.6370     -1149.1152    921491.4634      1146.6370     -1149.1152
 
ENERGY:      68     17680.6080     19473.4310      5665.6106       169.8447        -336816.3582     24355.2648         0.0000         0.0000     46695.1255        -222776.4736       169.8640   -269471.5991   -222562.5993       169.8640           -532.9821     -1350.1127    921491.4634      -532.9821     -1350.1127
 
ENERGY:      69     18842.4736     20094.5753      5659.7323       168.3401        -337777.1415     24286.7481         0.0000         0.0000     45946.9956        -222778.2765       167.1425   -268725.2721   -222563.2472       167.1425          -2779.4166     -1554.5114    921491.4634     -2779.4166     -1554.5114
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      70     24924.5934     20195.1426      5665.1971       168.3683        -338344.0654     24244.3716         0.0000         0.0000     40895.8412        -222250.5511       148.7678   -263146.3923   -222565.2150       148.7678          -4812.3212     -1724.2805    921491.4634     -4812.3212     -1724.2805
 
ENERGY:      71     28189.8500     19687.1034      5681.7647       169.8516        -338280.0410     24174.1007         0.0000         0.0000     38448.3337        -221929.0370       139.8645   -260377.3707   -222565.5901       139.8645          -5473.4325     -1853.0611    921491.4634     -5473.4325     -1853.0611
 
ENERGY:      72     23727.6785     18857.6967      5706.8655       172.6041        -337527.7921     24038.5436         0.0000         0.0000     42738.3583        -222286.0454       155.4704   -265024.4036   -222525.2237       155.4704          -4315.1963     -1947.3587    921491.4634     -4315.1963     -1947.3587
 
ENERGY:      73     16493.2878     18282.5501      5736.5760       176.3705        -336410.2571     23875.2860         0.0000         0.0000     48993.3126        -222852.8742       178.2242   -271846.1867   -222500.6336       178.2242          -2196.0054     -1993.2653    921491.4634     -2196.0054     -1993.2653
 
ENERGY:      74     14920.3046     18445.6066      5765.7954       180.7327        -335458.6918     23755.1150         0.0000         0.0000     49505.8696        -222885.2679       180.0887   -272391.1376   -222495.6635       180.0887           -494.9736     -2003.0158    921491.4634      -494.9736     -2003.0158
 
ENERGY:      75     19899.6108     19448.4497      5789.8050       185.2406        -335173.4685     23698.8911         0.0000         0.0000     43811.0747        -222340.3966       159.3726   -266151.4714   -222491.6376       159.3726            105.5035     -2013.0554    921491.4634       105.5035     -2013.0554
 
ENERGY:      76     24088.0547     20909.6187      5804.9689       189.4307        -335690.2484     23665.7200         0.0000         0.0000     39066.0075        -221966.4480       142.1114   -261032.4555   -222445.1522       142.1114            -89.1054     -2070.8080    921491.4634       -89.1054     -2070.8080
 
ENERGY:      77     22199.2432     22223.0747      5809.9311       192.8995        -336701.1341     23614.1154         0.0000         0.0000     40464.3000        -222197.5702       147.1980   -262661.8702   -222416.6508       147.1980           -599.6532     -2168.9562    921491.4634      -599.6532     -2168.9562
 
ENERGY:      78     17885.9837     22851.3770      5805.4275       195.2660        -337740.7744     23553.5225         0.0000         0.0000     44753.0672        -222696.1305       162.7994   -267449.1977   -222420.4565       162.7994          -1412.3421     -2278.7548    921491.4634     -1412.3421     -2278.7548
 
ENERGY:      79     18108.1366     22595.1308      5794.6669       196.2475        -338412.5460     23516.4472         0.0000         0.0000     45459.4246        -222742.4922       165.3689   -268201.9169   -222423.2819       165.3689          -2660.0045     -2353.3404    921491.4634     -2660.0045     -2353.3404
 
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 80  CPU: 5.67325, 0.0394675/step  Wall: 5.67325, 0.0394675/step, 0.00460455 hours remaining, 120.796875 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      80     23193.1786     21560.0927      5781.8881       195.6588        -338485.6469     23496.2616         0.0000         0.0000     41930.4223        -222328.1449       152.5314   -264258.5672   -222420.9757       152.5314          -3928.1156     -2381.9864    921491.4634     -3928.1156     -2381.9864
 
ENERGY:      81     26423.0875     20084.9770      5771.1009       193.5004        -337763.4770     23440.8569         0.0000         0.0000     39839.6629        -222010.2913       144.9257   -261849.9543   -222383.9916       144.9257          -4377.5662     -2356.0859    921491.4634     -4377.5662     -2356.0859
 
ENERGY:      82     23281.9579     18596.8172      5764.2384       189.9458        -336324.7514     23318.7948         0.0000         0.0000     42895.4794        -222277.5180       156.0420   -265172.9973   -222382.8711       156.0420          -3616.7023     -2297.4923    921491.4634     -3616.7023     -2297.4923
 
ENERGY:      83     17463.4100     17611.4005      5761.4787       185.4552        -334548.1279     23165.6489         0.0000         0.0000     47631.5249        -222729.2098       173.2704   -270360.7347   -222380.2170       173.2704          -2245.4976     -2209.7932    921491.4634     -2245.4976     -2209.7932
 
ENERGY:      84     15691.9925     17521.7768      5761.2946       180.7097        -333070.1609     23043.4653         0.0000         0.0000     48072.9492        -222797.9727       174.8762   -270870.9220   -222420.3115       174.8762          -1264.5155     -2119.0511    921491.4634     -1264.5155     -2119.0511
 
ENERGY:      85     19034.4417     18377.7212      5761.3304       176.5392        -332349.6844     22972.3261         0.0000         0.0000     43641.9682        -222385.3575       158.7575   -266027.3257   -222395.6957       158.7575          -1101.3756     -2031.7314    921491.4634     -1101.3756     -2031.7314
 
ENERGY:      86     22361.2742     19720.3335      5758.5572       173.6087        -332514.4584     22921.6151         0.0000         0.0000     39480.2486        -222098.8212       143.6183   -261579.0698   -222395.9984       143.6183          -1408.3762     -1992.0186    921491.4634     -1408.3762     -1992.0186
 
ENERGY:      87     21898.5680     20858.8219      5750.7765       172.4428        -333298.9931     22859.8245         0.0000         0.0000     39513.3131        -222245.2462       143.7386   -261758.5593   -222397.7855       143.7386          -1739.1561     -2002.5682    921491.4634     -1739.1561     -2002.5682
 
ENERGY:      88     19807.1936     21236.1316      5737.2288       173.3186        -334312.8769     22793.1692         0.0000         0.0000     42007.3557        -222558.4793       152.8112   -264565.8351   -222408.2721       152.8112          -2036.2770     -2043.7841    921491.4634     -2036.2770     -2043.7841
 
ENERGY:      89     20138.2826     20745.5600      5719.3125       176.3158        -335202.6361     22743.7837         0.0000         0.0000     43113.7773        -222565.6042       156.8361   -265679.3815   -222388.6979       156.8361          -2409.7142     -2071.0491    921491.4634     -2409.7142     -2071.0491
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:      90     22711.6155     19691.0746      5699.8913       181.1110        -335711.7666     22705.3563         0.0000         0.0000     42377.6958        -222345.0219       154.1584   -264722.7177   -222388.7448       154.1584          -2670.8740     -2080.4483    921491.4634     -2670.8740     -2080.4483
 
ENERGY:      91     23737.6247     18627.1248      5683.0569       187.2276        -335677.9939     22643.6688         0.0000         0.0000     42539.3911        -222259.8999       154.7466   -264799.2910   -222387.8074       154.7466          -2498.9954     -2078.6816    921491.4634     -2498.9954     -2078.6816
 
ENERGY:      92     21523.8413     18060.4676      5672.6731       194.0386        -335128.5871     22543.7868         0.0000         0.0000     44665.3128        -222468.4669       162.4801   -267133.7796   -222389.0031       162.4801          -1910.8948     -2078.8111    921491.4634     -1910.8948     -2078.8111
 
ENERGY:      93     18788.3543     18281.6169      5671.3710       200.9118        -334318.7866     22433.8599         0.0000         0.0000     46311.8975        -222630.7753       168.4700   -268942.6728   -222367.2846       168.4700          -1385.0774     -2068.1523    921491.4634     -1385.0774     -2068.1523
 
ENERGY:      94     18530.9011     19243.0115      5679.4411       207.1111        -333692.6779     22351.2735         0.0000         0.0000     45144.9410        -222535.9987       164.2249   -267680.9397   -222366.3806       164.2249          -1347.1431     -2063.3499    921491.4634     -1347.1431     -2063.3499
 
ENERGY:      95     20040.4172     20654.3656      5695.3520       212.0379        -333603.1782     22302.3215         0.0000         0.0000     42387.7193        -222310.9646       154.1949   -264698.6839   -222366.8818       154.1949          -1793.6139     -2083.5677    921491.4634     -1793.6139     -2083.5677
 
ENERGY:      96     20584.0686     22050.4021      5716.0476       215.1942        -334091.3738     22265.7935         0.0000         0.0000     40970.7206        -222289.1472       149.0402   -263259.8678   -222355.7825       149.0402          -2389.5783     -2142.7330    921491.4634     -2389.5783     -2142.7330
 
ENERGY:      97     19809.1014     22949.2254      5737.7469       216.2274        -334886.2973     22225.8886         0.0000         0.0000     41505.2562        -222442.8514       150.9847   -263948.1075   -222345.8495       150.9847          -2891.8734     -2214.1258    921491.4634     -2891.8734     -2214.1258
 
ENERGY:      98     19979.7342     22958.8594      5756.3110       214.8676        -335616.1037     22188.2689         0.0000         0.0000     41993.4489        -222524.6137       152.7606   -264518.0626   -222346.8154       152.7606          -3206.4770     -2272.2777    921491.4634     -3206.4770     -2272.2777
 
ENERGY:      99     22029.8884     22024.1026      5768.5770       211.0966        -336008.9989     22159.5250         0.0000         0.0000     41425.2075        -222390.6018       150.6935   -263815.8094   -222347.1459       150.6935          -3235.7301     -2296.6808    921491.4634     -3235.7301     -2296.6808
 
LDB: ============= START OF LOAD BALANCING ============== 11.2427
LDB: Largest compute 2888 load 0.059402 is 9.8% of average load 0.606762
LDB: Average compute 0.006474 is 1.1% of average load 0.606762
LDB: Partitioning computes with target load 0.060676
LDB: Increased migratable compute count from 864 to 864
LDB: Largest unpartitionable compute is 0.059402
LDB: ============== END OF LOAD BALANCING =============== 11.2463
LDB: =============== DONE WITH MIGRATION ================ 11.2517
Info: useSync: 1 useProxySync: 0
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
Info: Initial time: 48 CPUs 0.0400223 s/step 0.463222 days/ns 121.086 MB memory
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 100  CPU: 6.52748, 0.0427115/step  Wall: 6.52748, 0.0427115/step, 0.00474572 hours remaining, 121.085938 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     100     23587.3146     20475.3940      5773.0368       205.1504        -335895.9151     22125.8503         0.0000         0.0000     41455.8345        -222273.3345       150.8049   -263729.1690   -222325.5123       150.8049          -2788.3180     -2294.2931    921491.4634     -2788.3180     -2294.2931
 
ENERGY:     101     22287.3251     18933.8699      5770.3892       197.5195        -335237.6856     22065.4557         0.0000         0.0000     43590.3208        -222392.8054       158.5696   -265983.1261   -222318.7898       158.5696          -1880.1974     -2262.5890    921491.4634     -1880.1974     -2262.5890
 
ENERGY:     102     19420.3524     17951.6759      5762.8052       188.8886        -334087.8946     21980.8422         0.0000         0.0000     46153.7437        -222629.5867       167.8946   -268783.3304   -222316.9585       167.8946           -924.5274     -2215.1533    921491.4634      -924.5274     -2215.1533
 
ENERGY:     103     18429.6558     17794.2716      5753.4995       180.0830        -332765.0552     21899.0189         0.0000         0.0000     46061.6119        -222646.9146       167.5595   -268708.5265   -222314.5430       167.5595           -521.8759     -2162.0828    921491.4634      -521.8759     -2162.0828
 
ENERGY:     104     20135.4908     18313.1404      5745.4358       171.9702        -331716.0499     21838.7183         0.0000         0.0000     43114.8409        -222396.4536       156.8399   -265511.2945   -222299.4130       156.8399           -904.6452     -2132.4775    921491.4634      -904.6452     -2132.4775
 
ENERGY:     105     21674.7768     19112.5334      5740.5766       165.3636        -331353.0835     21791.8965         0.0000         0.0000     40663.3218        -222204.6148       147.9220   -262867.9366   -222296.7483       147.9220          -1780.9561     -2140.0390    921491.4634     -1780.9561     -2140.0390
 
ENERGY:     106     20688.3117     19760.1809      5739.0348       160.9480        -331684.1432     21743.5030         0.0000         0.0000     41270.8926        -222321.2721       150.1322   -263592.1647   -222299.2545       150.1322          -2687.8219     -2192.8554    921491.4634     -2687.8219     -2192.8554
 
ENERGY:     107     18828.1468     20041.3846      5739.7929       159.1631        -332485.7494     21693.8884         0.0000         0.0000     43452.4235        -222570.9501       158.0680   -266023.3737   -222301.5699       158.0680          -3435.3376     -2264.9295    921491.4634     -3435.3376     -2264.9295
 
ENERGY:     108     19374.7235     19955.6491      5740.9967       160.1493        -333435.3080     21654.4859         0.0000         0.0000     43952.1787        -222597.1248       159.8859   -266549.3036   -222304.4188       159.8859          -3989.4417     -2325.6097    921491.4634     -3989.4417     -2325.6097
 
ENERGY:     109     22394.0431     19651.8666      5740.7052       163.7568        -334323.1057     21623.9285         0.0000         0.0000     42380.9114        -222367.8942       154.1701   -264748.8057   -222288.6611       154.1701          -4162.1250     -2354.3430    921491.4634     -4162.1250     -2354.3430
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     110     24310.7431     19315.3259      5736.8733       169.5646        -334906.5807     21583.6910         0.0000         0.0000     41568.0433        -222222.3396       151.2131   -263790.3829   -222287.7584       151.2131          -3608.0737     -2356.0440    921491.4634     -3608.0737     -2356.0440
 
ENERGY:     111     22660.6126     19186.3904      5728.6085       176.9888        -335028.2235     21518.8707         0.0000         0.0000     43385.4060        -222371.3463       157.8242   -265756.7523   -222286.2561       157.8242          -2331.3189     -2338.1430    921491.4634     -2331.3189     -2338.1430
 
ENERGY:     112     19381.8276     19463.5203      5716.4069       185.3627        -334677.0466     21440.9620         0.0000         0.0000     45860.8274        -222628.1397       166.8291   -268488.9671   -222301.8338       166.8291           -894.1661     -2309.1083    921491.4634      -894.1661     -2309.1083
 
ENERGY:     113     18216.1451     20180.8134      5702.4488       194.0327        -334045.8826     21376.2471         0.0000         0.0000     45761.5953        -222614.6003       166.4681   -268376.1956   -222273.1103       166.4681            -55.5142     -2273.7259    921491.4634       -55.5142     -2273.7259
 
ENERGY:     114     19843.9693     21062.4182      5689.3791       202.2949        -333471.9231     21337.7722         0.0000         0.0000     42964.6961        -222371.3933       156.2938   -265336.0895   -222271.7411       156.2938           -128.4300     -2261.5008    921491.4634      -128.4300     -2261.5008
 
ENERGY:     115     21448.4160     21679.6694      5680.2429       209.5311        -333239.2176     21316.4548         0.0000         0.0000     40710.1045        -222194.7989       148.0922   -262904.9034   -222271.9676       148.0922           -905.0844     -2296.3454    921491.4634      -905.0844     -2296.3454
 
ENERGY:     116     20838.2244     21694.4369      5677.2615       215.2239        -333428.3725     21301.5072         0.0000         0.0000     41385.0853        -222316.6334       150.5476   -263701.7187   -222275.8754       150.5476          -2000.4079     -2380.0563    921491.4634     -2000.4079     -2380.0563
 
ENERGY:     117     19309.6991     21105.1911      5681.4215       219.0426        -333857.4705     21295.0813         0.0000         0.0000     43732.9956        -222514.0394       159.0886   -266247.0350   -222253.9574       159.0886          -3196.9654     -2479.5454    921491.4634     -3196.9654     -2479.5454
 
ENERGY:     118     19488.7220     20180.1920      5691.5867       220.7068        -334305.2250     21303.7007         0.0000         0.0000     44852.5235        -222567.7934       163.1612   -267420.3169   -222256.9701       163.1612          -4287.8404     -2560.8592    921491.4634     -4287.8404     -2560.8592
 
ENERGY:     119     21608.8055     19327.4569      5705.7183       220.1521        -334581.9441     21318.6496         0.0000         0.0000     43971.5567        -222429.6050       159.9564   -266401.1617   -222258.0650       159.9564          -4948.0696     -2603.4273    921491.4634     -4948.0696     -2603.4273
 
LDB: ============= START OF LOAD BALANCING ============== 12.0848
LDB: ============== END OF LOAD BALANCING =============== 12.085
LDB: =============== DONE WITH MIGRATION ================ 12.0875
Info: useSync: 1 useProxySync: 0
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 120  CPU: 7.36153, 0.0417022/step  Wall: 7.36153, 0.0417022/step, 0.0044019 hours remaining, 121.156250 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     120     23278.7580     18843.5187      5721.1110       217.5087        -334558.6720     21317.9015         0.0000         0.0000     42838.0157        -222341.8584       155.8329   -265179.8740   -222260.2770       155.8329          -4802.3252     -2609.7395    921491.4634     -4802.3252     -2609.7395
 
ENERGY:     121     22753.8512     18833.9988      5735.1153       213.1880        -334108.8659     21287.1580         0.0000         0.0000     42902.9174        -222382.6371       156.0690   -265285.5545   -222238.2862       156.0690          -3789.6992     -2572.9673    921491.4634     -3789.6992     -2572.9673
 
ENERGY:     122     20911.3309     19183.8027      5744.9147       207.6388        -333245.5337     21235.0838         0.0000         0.0000     43471.2883        -222491.4745       158.1366   -265962.7628   -222235.6101       158.1366          -2259.2172     -2503.9057    921491.4634     -2259.2172     -2503.9057
 
ENERGY:     123     19716.6401     19702.2353      5748.9491       201.5068        -332195.2069     21181.3135         0.0000         0.0000     43159.1839        -222485.3782       157.0012   -265644.5621   -222232.8185       157.0012           -827.7584     -2423.1472    921491.4634      -827.7584     -2423.1472
 
ENERGY:     124     19701.6944     20151.8583      5747.1962       195.4805        -331340.3361     21138.0370         0.0000         0.0000     42008.6914        -222397.3782       152.8161   -264406.0696   -222234.2063       152.8161              8.4381     -2371.2189    921491.4634         8.4381     -2371.2189
 
ENERGY:     125     19961.8066     20319.7124      5741.5015       190.2900        -331001.9128     21106.9457         0.0000         0.0000     41347.6420        -222334.0145       150.4114   -263681.6565   -222218.0874       150.4114             16.1735     -2370.4986    921491.4634        16.1735     -2370.4986
 
ENERGY:     126     19913.8395     20060.3826      5734.4099       186.3231        -331256.5075     21089.4799         0.0000         0.0000     41888.6204        -222383.4520       152.3793   -264272.0725   -222219.2384       152.3793           -757.2452     -2430.8299    921491.4634      -757.2452     -2430.8299
 
ENERGY:     127     20034.0878     19457.5610      5728.8730       183.8507        -331984.7844     21088.4804         0.0000         0.0000     43047.2893        -222444.6422       156.5942   -265491.9315   -222222.7979       156.5942          -2122.4666     -2533.3090    921491.4634     -2122.4666     -2533.3090
 
ENERGY:     128     20681.8933     18818.3171      5727.0311       182.9170        -332976.6107     21101.0258         0.0000         0.0000     44006.3392        -222459.0873       160.0830   -266465.4265   -222231.9131       160.0830          -3698.8688     -2655.1147    921491.4634     -3698.8688     -2655.1147
 
ENERGY:     129     21368.2763     18554.8074      5729.8510       183.4684        -333997.1251     21115.0225         0.0000         0.0000     44607.1119        -222438.5876       162.2684   -267045.6995   -222214.5641       162.2684          -4993.9347     -2763.8649    921491.4634     -4993.9347     -2763.8649
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     130     21553.6221     18898.7868      5736.4516       185.0191        -334775.3431     21118.0145         0.0000         0.0000     44811.1575        -222472.2916       163.0107   -267283.4491   -222215.8624       163.0107          -5536.0367     -2842.2685    921491.4634     -5536.0367     -2842.2685
 
ENERGY:     131     21531.0196     19804.6747      5745.0882       187.0956        -335082.6014     21105.6784         0.0000         0.0000     44221.5058        -222487.5390       160.8657   -266709.0448   -222214.5153       160.8657          -5164.7837     -2872.9216    921491.4634     -5164.7837     -2872.9216
 
ENERGY:     132     21696.5279     20951.9928      5753.4460       189.2232        -334841.0997     21081.3603         0.0000         0.0000     42732.1245        -222436.4251       155.4477   -265168.5496   -222222.1815       155.4477          -4015.5960     -2856.4856    921491.4634     -4015.5960     -2856.4856
 
ENERGY:     133     21569.6840     21939.4430      5759.4068       191.1377        -334186.9106     21049.8230         0.0000         0.0000     41346.5734        -222330.8427       150.4075   -263677.4161   -222208.2499       150.4075          -2436.5540     -2806.1613    921491.4634     -2436.5540     -2806.1613
 
ENERGY:     134     20380.1342     22407.7546      5761.0466       192.4923        -333420.0229     21018.0613         0.0000         0.0000     41320.1573        -222340.3765       150.3114   -263660.5338   -222205.2761       150.3114           -846.9229     -2759.3854    921491.4634      -846.9229     -2759.3854
 
ENERGY:     135     18735.1028     22221.9537      5757.7086       193.2253        -332859.4572     20999.0132         0.0000         0.0000     42497.1132        -222455.3406       154.5928   -264952.4538   -222203.6755       154.5928            192.0419     -2745.0353    921491.4634       192.0419     -2745.0353
 
ENERGY:     136     18381.4082     21453.0947      5750.0886       193.4039        -332655.0150     21006.3068         0.0000         0.0000     43348.3317        -222522.3810       157.6893   -265870.7127   -222210.4093       157.6893            198.2992     -2776.2743    921491.4634       198.2992     -2776.2743
 
ENERGY:     137     19975.5401     20347.8485      5740.3118       193.2574        -332831.7999     21040.0748         0.0000         0.0000     43092.4207        -222442.3466       156.7584   -265534.7673   -222209.1732       156.7584           -927.1083     -2840.9540    921491.4634      -927.1083     -2840.9540
 
ENERGY:     138     21874.8420     19195.4981      5730.8569       192.8768        -333202.8425     21083.4958         0.0000         0.0000     42784.9339        -222340.3390       155.6398   -265125.2729   -222212.6478       155.6398          -2704.6090     -2927.2622    921491.4634     -2704.6090     -2927.2622
 
ENERGY:     139     22116.0389     18330.1296      5724.2524       192.4681        -333574.6812     21115.6032         0.0000         0.0000     43705.6475        -222390.5413       158.9891   -266096.1889   -222216.7279       158.9891          -4443.3546     -3015.0795    921491.4634     -4443.3546     -3015.0795
 
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 140  CPU: 8.20103, 0.0419752/step  Wall: 8.20103, 0.0419752/step, 0.00419752 hours remaining, 121.214844 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     140     20992.6165     17997.1722      5722.1758       192.2142        -333726.2016     21127.3692         0.0000         0.0000     45144.2234        -222550.4303       164.2223   -267694.6537   -222223.3239       164.2223          -5617.7161     -3080.2843    921491.4634     -5617.7161     -3080.2843
 
ENERGY:     141     20605.2290     18251.9291      5725.3099       192.2645        -333524.5035     21120.2753         0.0000         0.0000     45039.8641        -222589.6317       163.8426   -267629.4958   -222214.7912       163.8426          -6017.5140     -3086.9788    921491.4634     -6017.5140     -3086.9788
 
ENERGY:     142     21702.7385     18860.4345      5732.9242       192.6005        -332878.3387     21093.2307         0.0000         0.0000     42868.0523        -222428.3580       155.9422   -265296.4103   -222212.7546       155.9422          -5532.0144     -3029.5079    921491.4634     -5532.0144     -3029.5079
 
ENERGY:     143     22457.5935     19468.7648      5743.5754       193.1829        -331956.9319     21039.9933         0.0000         0.0000     40797.9864        -222255.8356       148.4119   -263053.8220   -222209.0364       148.4119          -4179.8106     -2928.4907    921491.4634     -4179.8106     -2928.4907
 
ENERGY:     144     21007.2896     19787.0053      5755.2178       193.9152        -331097.1167     20965.1723         0.0000         0.0000     41087.3056        -222301.2110       149.4643   -263388.5166   -222193.4693       149.4643          -2265.1481     -2825.2803    921491.4634     -2265.1481     -2825.2803
 
ENERGY:     145     18390.7068     19760.7606      5765.7590       194.6437        -330691.5483     20892.8819         0.0000         0.0000     43191.0813        -222495.7150       157.1173   -265686.7963   -222180.4093       157.1173           -495.4243     -2742.4789    921491.4634      -495.4243     -2742.4789
 
ENERGY:     146     17494.3426     19517.1000      5773.0777       195.1975        -330882.7637     20850.6838         0.0000         0.0000     44468.0665        -222584.2956       161.7626   -267052.3621   -222179.4875       161.7626            380.7507     -2698.2358    921491.4634       380.7507     -2698.2358
 
ENERGY:     147     19349.0551     19284.4136      5776.1314       195.3841        -331632.5758     20843.7498         0.0000         0.0000     43729.9315        -222453.9104       159.0775   -266183.8419   -222180.1433       159.0775             12.5171     -2697.5691    921491.4634        12.5171     -2697.5691
 
ENERGY:     148     21731.1606     19240.1587      5775.1379       195.0155        -332747.6586     20852.0042         0.0000         0.0000     42647.1399        -222307.0417       155.1386   -264954.1816   -222173.2495       155.1386          -1313.4549     -2742.1603    921491.4634     -1313.4549     -2742.1603
 
ENERGY:     149     22154.1140     19476.6408      5771.6424       193.9270        -333952.2096     20853.4898         0.0000         0.0000     43165.2566        -222337.1390       157.0233   -265502.3955   -222149.0629       157.0233          -2998.4192     -2814.1446    921491.4634     -2998.4192     -2814.1446
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     150     21015.9153     19956.4034      5767.3114       192.0922        -334898.7059     20845.5234         0.0000         0.0000     44606.5893        -222514.8710       162.2665   -267121.4603   -222152.6138       162.2665          -4472.8844     -2881.8403    921491.4634     -4472.8844     -2881.8403
 
ENERGY:     151     20656.1158     20586.9479      5763.7558       189.5628        -335302.8100     20835.6639         0.0000         0.0000     44710.6428        -222560.1210       162.6450   -267270.7638   -222154.5416       162.6450          -5407.7805     -2907.5442    921491.4634     -5407.7805     -2907.5442
 
ENERGY:     152     21757.0150     21203.4393      5761.8086       186.4835        -335071.4190     20820.6833         0.0000         0.0000     42914.6769        -222427.3124       156.1118   -265341.9893   -222174.4072       156.1118          -5551.9884     -2878.0322    921491.4634     -5551.9884     -2878.0322
 
ENERGY:     153     22396.4343     21618.6184      5761.5722       183.0544        -334307.0378     20787.0982         0.0000         0.0000     41296.2839        -222263.9763       150.2245   -263560.2602   -222151.4344       150.2245          -4765.4640     -2800.3980    921491.4634     -4765.4640     -2800.3980
 
ENERGY:     154     20952.1009     21640.3475      5761.9276       179.5645        -333344.2177     20735.3057         0.0000         0.0000     41746.1342        -222328.8373       151.8610   -264074.9715   -222148.1688       151.8610          -3178.1896     -2707.3787    921491.4634     -3178.1896     -2707.3787
 
ENERGY:     155     18734.5041     21249.6038      5761.5030       176.3182        -332563.3462     20691.4156         0.0000         0.0000     43448.4694        -222501.5322       158.0536   -265950.0016   -222145.3129       158.0536          -1408.2803     -2623.9073    921491.4634     -1408.2803     -2623.9073
 
ENERGY:     156     18312.4048     20599.9142      5758.8609       173.6450        -332218.2268     20684.3195         0.0000         0.0000     44137.5674        -222551.5151       160.5603   -266689.0825   -222166.1983       160.5603           -219.4203     -2571.4711    921491.4634      -219.4203     -2571.4711
 
ENERGY:     157     20043.0538     19943.2713      5753.0986       171.8901        -332362.5137     20715.7264         0.0000         0.0000     43325.7087        -222409.7648       157.6070   -265735.4735   -222155.0150       157.6070            -38.7679     -2554.6983    921491.4634       -38.7679     -2554.6983
 
ENERGY:     158     21695.0736     19425.3273      5743.5706       171.3411        -332829.2553     20761.5214         0.0000         0.0000     42713.6961        -222318.7252       155.3807   -265032.4213   -222156.8161       155.3807           -715.5736     -2586.7749    921491.4634      -715.5736     -2586.7749
 
ENERGY:     159     21695.6561     19084.6439      5730.9355       172.1902        -333375.7549     20800.7257         0.0000         0.0000     43483.6129        -222407.9905       158.1814   -265891.6035   -222159.4968       158.1814          -1882.0651     -2660.7320    921491.4634     -1882.0651     -2660.7320
 
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 160  CPU: 9.03003, 0.0414499/step  Wall: 9.03003, 0.0414499/step, 0.00391472 hours remaining, 121.257812 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     160     21093.2885     18859.3080      5717.0790       174.4920        -333735.3145     20833.4852         0.0000         0.0000     44515.8693        -222541.7926       161.9365   -267057.6619   -222175.1177       161.9365          -3202.8463     -2752.7102    921491.4634     -3202.8463     -2752.7102
 
ENERGY:     161     21561.5975     18685.6003      5704.9822       178.2046        -333709.8320     20865.6543         0.0000         0.0000     44220.7152        -222493.0778       160.8628   -266713.7930   -222160.0950       160.8628          -4385.1013     -2823.4468    921491.4634     -4385.1013     -2823.4468
 
ENERGY:     162     22512.7966     18508.1551      5697.2868       183.0029        -333201.7549     20887.8368         0.0000         0.0000     43070.6059        -222342.0708       156.6790   -265412.6768   -222160.6512       156.6790          -5004.0892     -2859.8085    921491.4634     -5004.0892     -2859.8085
 
ENERGY:     163     21937.9569     18346.8733      5696.1550       188.4548        -332367.9618     20884.5568         0.0000         0.0000     43005.6883        -222308.2767       156.4429   -265313.9650   -222160.0069       156.4429          -4776.8015     -2868.7097    921491.4634     -4776.8015     -2868.7097
 
ENERGY:     164     19652.7680     18261.0498      5702.5347       194.0208        -331566.7389     20861.8575         0.0000         0.0000     44426.5208        -222467.9873       161.6115   -266894.5081   -222170.2866       161.6115          -3836.0899     -2870.3792    921491.4634     -3836.0899     -2870.3792
 
ENERGY:     165     18074.0532     18343.8260      5716.1678       199.2019        -331182.1016     20849.6180         0.0000         0.0000     45425.8383        -222573.3963       165.2467   -267999.2346   -222152.3264       165.2467          -2737.3908     -2867.0414    921491.4634     -2737.3908     -2867.0414
 
ENERGY:     166     18979.6684     18650.1776      5734.9773       203.3279        -331406.1528     20870.8348         0.0000         0.0000     44483.6688        -222483.4980       161.8194   -266967.1668   -222150.3874       161.8194          -1964.2576     -2870.3019    921491.4634     -1964.2576     -2870.3019
 
ENERGY:     167     21026.8045     19216.3000      5755.9284       205.8790        -332211.4875     20917.5879         0.0000         0.0000     42775.7822        -222313.2055       155.6065   -265088.9877   -222149.9159       155.6065          -1671.1253     -2889.4763    921491.4634     -1671.1253     -2889.4763
 
ENERGY:     168     21619.4088     19999.7028      5775.3400       206.4577        -333381.8199     20963.3831         0.0000         0.0000     42492.3057        -222325.2218       154.5753   -264817.5275   -222149.1710       154.5753          -1735.9280     -2933.5329    921491.4634     -1735.9280     -2933.5329
 
ENERGY:     169     20648.4696     20870.4199      5789.9196       204.9277        -334595.7924     20994.5270         0.0000         0.0000     43600.1608        -222487.3677       158.6054   -266087.5285   -222132.8746       158.6054          -2095.8110     -2988.7108    921491.4634     -2095.8110     -2988.7108
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     170     20485.0056     21574.3909      5797.0568       201.1970        -335479.5262     21017.7606         0.0000         0.0000     43834.2435        -222569.8718       159.4569   -266404.1153   -222134.5759       159.4569          -2696.1713     -3030.4438    921491.4634     -2696.1713     -3030.4438
 
ENERGY:     171     22225.3586     21884.1805      5796.1370       195.5157        -335756.2442     21036.6997         0.0000         0.0000     42205.8342        -222412.5185       153.5332   -264618.3526   -222134.8972       153.5332          -3373.1216     -3035.2919    921491.4634     -3373.1216     -3035.2919
 
ENERGY:     172     23612.5031     21689.2955      5788.4237       188.3810        -335344.9933     21036.1588         0.0000         0.0000     40787.7087        -222242.5224       148.3745   -263030.2311   -222131.6236       148.3745          -3754.3780     -3004.4069    921491.4634     -3754.3780     -3004.4069
 
ENERGY:     173     22089.5134     21081.4699      5776.7019       180.5463        -334413.9350     21003.0067         0.0000         0.0000     41986.3813        -222296.3155       152.7349   -264282.6968   -222120.4969       152.7349          -3608.5301     -2944.3138    921491.4634     -3608.5301     -2944.3138
 
ENERGY:     174     18699.7968     20250.6948      5763.7536       172.7168        -333314.2523     20954.4481         0.0000         0.0000     44924.4784        -222548.3638       163.4229   -267472.8422   -222120.1040       163.4229          -3085.9796     -2871.4514    921491.4634     -3085.9796     -2871.4514
 
ENERGY:     175     17219.8792     19455.5803      5752.1508       165.6550        -332464.0964     20928.2732         0.0000         0.0000     46290.9951        -222651.5628       168.3939   -268942.5579   -222119.6942       168.3939          -2676.3115     -2794.3757    921491.4634     -2676.3115     -2794.3757
 
ENERGY:     176     19195.0506     18891.7753      5743.5910       160.0064        -332123.4865     20943.1731         0.0000         0.0000     44722.4849        -222467.4052       162.6881   -267189.8902   -222126.7138       162.6881          -2658.2194     -2727.4271    921491.4634     -2658.2194     -2727.4271
 
ENERGY:     177     21863.2834     18664.1913      5738.9499       156.2653        -332370.6067     20981.6081         0.0000         0.0000     42714.2247        -222252.0841       155.3826   -264966.3087   -222124.9784       155.3826          -2870.5843     -2681.7269    921491.4634     -2870.5843     -2681.7269
 
ENERGY:     178     21917.7751     18733.9772      5737.6261       154.5766        -332974.6594     21015.1713         0.0000         0.0000     43101.1117        -222314.4214       156.7900   -265415.5331   -222125.5717       156.7900          -2936.1191     -2665.6614    921491.4634     -2936.1191     -2665.6614
 
ENERGY:     179     20058.5722     19018.1053      5738.2715       154.9019        -333647.8246     21038.2589         0.0000         0.0000     45070.8754        -222568.8394       163.9555   -267639.7148   -222126.8820       163.9555          -2805.1795     -2668.2392    921491.4634     -2805.1795     -2668.2392
 
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
TIMING: 180  CPU: 9.87538, 0.0422673/step  Wall: 9.87538, 0.0422673/step, 0.00375709 hours remaining, 121.285156 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     180     19770.2988     19384.8142      5738.8359       156.9934        -334083.6843     21065.2542         0.0000         0.0000     45324.1865        -222643.3013       164.8769   -267967.4878   -222142.0142       164.8769          -2684.8225     -2671.2900    921491.4634     -2684.8225     -2671.2900
 
ENERGY:     181     22122.8076     19693.8200      5737.3517       160.4697        -334133.5273     21097.1031         0.0000         0.0000     42906.0150        -222415.9603       156.0803   -265321.9753   -222133.8538       156.0803          -2654.9822     -2656.6747    921491.4634     -2654.9822     -2656.6747
 
ENERGY:     182     23922.3303     19800.0824      5732.0769       164.8152        -333690.7052     21109.4822         0.0000         0.0000     40769.9972        -222191.9210       148.3100   -262961.9181   -222132.2459       148.3100          -2461.5140     -2635.6214    921491.4634     -2461.5140     -2635.6214
 
ENERGY:     183     22149.3165     19677.1534      5722.7638       169.5353        -332921.2523     21084.4527         0.0000         0.0000     41834.8096        -222283.2211       152.1835   -264118.0307   -222130.7194       152.1835          -1990.7607     -2626.4722    921491.4634     -1990.7607     -2626.4722
 
ENERGY:     184     18376.8279     19424.9892      5710.5491       174.1850        -332181.1850     21042.4044         0.0000         0.0000     44880.5440        -222571.6854       163.2631   -267452.2295   -222143.9904       163.2631          -1576.5277     -2645.1568    921491.4634     -1576.5277     -2645.1568
 
ENERGY:     185     16957.7210     19234.6862      5697.7264       178.4161        -331894.9800     21023.9091         0.0000         0.0000     46149.4924        -222653.0288       167.8792   -268802.5212   -222127.5422       167.8792          -1752.9180     -2679.1637    921491.4634     -1752.9180     -2679.1637
 
ENERGY:     186     19265.9963     19234.9590      5686.4376       181.9579        -332239.3456     21043.7046         0.0000         0.0000     44391.5826        -222434.7077       161.4844   -266826.2903   -222128.6272       161.4844          -2596.3834     -2731.3618    921491.4634     -2596.3834     -2731.3618
 
ENERGY:     187     22073.2724     19471.4356      5678.7422       184.6344        -333155.4013     21076.8754         0.0000         0.0000     42448.9971        -222221.4442       154.4178   -264670.4412   -222130.2725       154.4178          -3641.7796     -2802.0254    921491.4634     -3641.7796     -2802.0254
 
ENERGY:     188     22101.1783     19886.6844      5676.0143       186.3510        -334382.1052     21093.8549         0.0000         0.0000     43113.1516        -222324.8708       156.8338   -265438.0223   -222134.7897       156.8338          -4316.2093     -2886.9976    921491.4634     -4316.2093     -2886.9976
 
ENERGY:     189     20394.2497     20391.8676      5678.8887       187.1161        -335557.8055     21096.5431         0.0000         0.0000     45245.6339        -222563.5063       164.5912   -267809.1403   -222115.7655       164.5912          -4451.6415     -2950.0611    921491.4634     -4451.6415     -2950.0611
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     190     20342.0758     20848.4514      5686.3621       187.0170        -336318.0424     21106.5014         0.0000         0.0000     45533.2645        -222614.3701       165.6375   -268147.6346   -222115.4913       165.6375          -4141.9486     -2962.8213    921491.4634     -4141.9486     -2962.8213
 
ENERGY:     191     22534.8485     21157.2888      5696.5280       186.2620        -336418.6449     21124.8142         0.0000         0.0000     43330.7349        -222388.1684       157.6253   -265718.9033   -222113.2757       157.6253          -3471.5818     -2915.5041    921491.4634     -3471.5818     -2915.5041
 
ENERGY:     192     23768.4691     21244.3826      5706.8034       185.1526        -335813.8381     21125.0868         0.0000         0.0000     41560.2504        -222223.6934       151.1848   -263783.9438   -222108.0614       151.1848          -2412.4188     -2830.7320    921491.4634     -2412.4188     -2830.7320
 
ENERGY:     193     21710.8296     21097.1188      5714.9871       184.0575        -334710.7211     21092.8561         0.0000         0.0000     42578.8273        -222332.0447       154.8901   -264910.8720   -222093.3569       154.8901          -1181.3313     -2735.0188    921491.4634     -1181.3313     -2735.0188
 
ENERGY:     194     18383.3178     20711.5450      5719.3505       183.2868        -333491.7822     21054.0474         0.0000         0.0000     44867.8028        -222572.4320       163.2167   -267440.2348   -222091.5825       163.2167           -314.7428     -2651.3776    921491.4634      -314.7428     -2651.3776
 
ENERGY:     195     17581.6469     20170.0035      5719.7991       183.0843        -332603.0986     21048.1657         0.0000         0.0000     45307.7292        -222592.6700       164.8171   -267900.3991   -222090.9777       164.8171           -397.9135     -2592.6299    921491.4634      -397.9135     -2592.6299
 
ENERGY:     196     19755.8197     19594.9571      5717.4251       183.5648        -332318.9848     21082.7977         0.0000         0.0000     43603.5838        -222380.8367       158.6179   -265984.4205   -222095.7129       158.6179          -1480.5087     -2574.7489    921491.4634     -1480.5087     -2574.7489
 
ENERGY:     197     21700.3374     19122.7818      5714.1473       184.7203        -332667.5722     21129.4060         0.0000         0.0000     42574.3224        -222241.8568       154.8737   -264816.1792   -222086.1168       154.8737          -3040.6675     -2596.4886    921491.4634     -3040.6675     -2596.4886
 
ENERGY:     198     21223.9911     18800.3193      5711.3596       186.3643        -333384.8259     21161.1055         0.0000         0.0000     43911.2396        -222390.4465       159.7370   -266301.6861   -222089.8545       159.7370          -4381.6592     -2646.7462    921491.4634     -4381.6592     -2646.7462
 
ENERGY:     199     20113.3958     18634.4155      5710.3451       188.2377        -334151.2836     21182.1262         0.0000         0.0000     45722.9171        -222599.8462       166.3274   -268322.7633   -222092.7884       166.3274          -5152.2296     -2691.5272    921491.4634     -5152.2296     -2691.5272
 
LDB: ============= START OF LOAD BALANCING ============== 15.444
LDB: Largest compute 2888 load 0.060745 is 9.2% of average load 0.657590
LDB: Average compute 0.006571 is 1.0% of average load 0.657590
LDB: TIME 15.4458 LOAD: AVG 0.65759 MAX 1.76212  PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 None MEM: 121.426 MB
LDB: TIME 15.4468 LOAD: AVG 0.65759 MAX 1.70239  PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 TorusLB MEM: 121.43 MB
LDB: ============== END OF LOAD BALANCING =============== 15.4513
LDB: =============== DONE WITH MIGRATION ================ 15.4572
Info: useSync: 1 useProxySync: 0
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
Info: Initial time: 48 CPUs 0.0418913 s/step 0.484853 days/ns 121.531 MB memory
TIMING: 200  CPU: 10.7329, 0.042875/step  Wall: 10.7329, 0.0428751/step, 0.00357292 hours remaining, 121.531250 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     200     21073.6760     18595.6399      5711.8768       190.0261        -334669.5752     21209.8688         0.0000         0.0000     45319.1256        -222569.3620       164.8585   -267888.4876   -222113.9087       164.8585          -5241.8142     -2703.6187    921491.4634     -5241.8142     -2703.6187
 
ENERGY:     201     23380.0997     18674.3347      5716.2823       191.4191        -334750.9832     21239.0655         0.0000         0.0000     43222.4347        -222327.3471       157.2313   -265549.7818   -222099.4807       157.2313          -4546.1716     -2661.1351    921491.4634     -4546.1716     -2661.1351
 
ENERGY:     202     23622.8086     18850.8470      5722.6001       192.1477        -334304.6749     21243.2121         0.0000         0.0000     42432.5173        -222240.5422       154.3578   -264673.0595   -222096.3073       154.3578          -3005.0642     -2587.9935    921491.4634     -3005.0642     -2587.9935
 
ENERGY:     203     20743.8786     19130.0458      5729.2420       192.0767        -333501.2020     21215.7659         0.0000         0.0000     44059.6539        -222430.5391       160.2769   -266490.1929   -222093.0191       160.2769          -1046.7988     -2512.4131    921491.4634     -1046.7988     -2512.4131
 
ENERGY:     204     17862.5761     19486.9694      5734.1484       191.2127        -332721.4991     21188.7695         0.0000         0.0000     45629.4326        -222628.3903       165.9873   -268257.8229   -222116.1096       165.9873            453.0624     -2462.2386    921491.4634       453.0624     -2462.2386
 
ENERGY:     205     18189.0282     19868.9611      5735.7175       189.6744        -332397.5146     21197.8576         0.0000         0.0000     44690.6782        -222525.5978       162.5724   -267216.2760   -222099.1921       162.5724            731.8982     -2447.6175    921491.4634       731.8982     -2447.6175
 
ENERGY:     206     20668.8420     20171.0209      5732.9833       187.6406        -332715.4488     21241.7779         0.0000         0.0000     42439.0175        -222274.1667       154.3815   -264713.1842   -222099.5714       154.3815           -230.5522     -2488.2213    921491.4634      -230.5522     -2488.2213
 
ENERGY:     207     21693.7667     20338.3095      5726.5457       185.3061        -333603.1291     21289.8378         0.0000         0.0000     42143.6521        -222225.7112       153.3070   -264369.3633   -222102.3599       153.3070          -1896.2851     -2585.9294    921491.4634     -1896.2851     -2585.9294
 
ENERGY:     208     20293.2424     20371.9050      5718.1595       182.8654        -334788.4905     21322.1905         0.0000         0.0000     44428.6001        -222471.5276       161.6190   -266900.1278   -222121.9722       161.6190          -3668.9889     -2719.7277    921491.4634     -3668.9889     -2719.7277
 
ENERGY:     209     19428.7946     20325.0128      5710.3412       180.5134        -335909.6022     21349.4415         0.0000         0.0000     46273.6706        -222641.8280       168.3309   -268915.4986   -222106.2362       168.3309          -5197.6832     -2836.5723    921491.4634     -5197.6832     -2836.5723
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     210     21385.1571     20194.2587      5705.3163       178.4613        -336615.0274     21385.0626         0.0000         0.0000     45251.4392        -222515.3322       164.6123   -267766.7714   -222107.5042       164.6123          -6091.2952     -2896.1640    921491.4634     -6091.2952     -2896.1640
 
ENERGY:     211     24099.1884     19985.8647      5704.9396       176.9104        -336667.2318     21415.0880         0.0000         0.0000     43031.7329        -222253.5078       156.5376   -265285.2407   -222106.2482       156.5376          -5900.2989     -2885.0668    921491.4634     -5900.2989     -2885.0668
 
ENERGY:     212     23739.2743     19730.8289      5710.0318       176.0352        -336012.9258     21412.5416         0.0000         0.0000     42995.1591        -222249.0547       156.4046   -265244.2138   -222103.5836       156.4046          -4424.0699     -2820.2618    921491.4634     -4424.0699     -2820.2618
 
ENERGY:     213     20150.2133     19524.5389      5720.1744       175.9509        -334874.1184     21380.5000         0.0000         0.0000     45418.7690        -222503.9719       165.2210   -267922.7409   -222096.9115       165.2210          -2174.2817     -2725.0411    921491.4634     -2174.2817     -2725.0411
 
ENERGY:     214     17315.5289     19421.7662      5733.3079       176.6829        -333644.7034     21358.3861         0.0000         0.0000     46958.4581        -222680.5731       170.8220   -269639.0313   -222093.1255       170.8220           -143.5556     -2625.9541    921491.4634      -143.5556     -2625.9541
 
ENERGY:     215     18210.4638     19441.9992      5746.5792       178.1495        -332786.8085     21379.5029         0.0000         0.0000     45302.6627        -222527.4513       164.7986   -267830.1140   -222090.6040       164.7986            784.0774     -2553.9911    921491.4634       784.0774     -2553.9911
 
ENERGY:     216     20973.4285     19522.5288      5756.9589       180.1773        -332559.4185     21436.4272         0.0000         0.0000     42442.1642        -222247.7336       154.3929   -264689.8978   -222073.0173       154.3929            421.0863     -2541.4842    921491.4634       421.0863     -2541.4842
 
ENERGY:     217     21778.3523     19581.4967      5762.2431       182.5520        -333009.7125     21497.2033         0.0000         0.0000     41983.6620        -222224.2030       152.7250   -264207.8650   -222063.5822       152.7250           -882.0772     -2598.6621    921491.4634      -882.0772     -2598.6621
 
ENERGY:     218     20165.8886     19540.0938      5761.2428       184.9931        -333855.2445     21546.5986         0.0000         0.0000     44178.6837        -222477.7439       160.7099   -266656.4276   -222068.0237       160.7099          -2627.9741     -2703.8971    921491.4634     -2627.9741     -2703.8971
 
ENERGY:     219     19429.8427     19413.3894      5754.3588       187.2450        -334777.3280     21596.8113         0.0000         0.0000     45751.9449        -222643.7359       166.4330   -268395.6808   -222072.5066       166.4330          -4457.6352     -2810.4207    921491.4634     -4457.6352     -2810.4207
 
TIMING: 220  CPU: 11.5332, 0.0400146/step  Wall: 11.5332, 0.0400146/step, 0.00311225 hours remaining, 121.648438 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     220     21580.9044     19260.1049      5743.1680       189.1023        -335473.1948     21655.2569         0.0000         0.0000     44539.5950        -222505.0633       162.0228   -267044.6582   -222092.0381       162.0228          -5898.3232     -2876.6046    921491.4634     -5898.3232     -2876.6046
 
ENERGY:     221     24234.7422     19146.8176      5730.1608       190.4779        -335717.8451     21699.3578         0.0000         0.0000     42467.0340        -222249.2549       154.4834   -264716.2889   -222076.9592       154.4834          -6342.7031     -2884.3101    921491.4634     -6342.7031     -2884.3101
 
ENERGY:     222     23735.1293     19085.7223      5717.7683       191.2895        -335388.1207     21700.2396         0.0000         0.0000     42702.0440        -222255.9277       155.3383   -264957.9718   -222074.8579       155.3383          -5368.7404     -2838.6810    921491.4634     -5368.7404     -2838.6810
 
ENERGY:     223     20286.4277     19110.8370      5708.3530       191.5580        -334632.6107     21665.4402         0.0000         0.0000     45168.7531        -222501.2417       164.3115   -267669.9949   -222071.5614       164.3115          -3322.7601     -2753.8819    921491.4634     -3322.7601     -2753.8819
 
ENERGY:     224     17721.9519     19276.2978      5703.4616       191.3519        -333830.4501     21637.4112         0.0000         0.0000     46650.8814        -222649.0944       169.7031   -269299.9758   -222097.6872       169.7031          -1151.0411     -2650.6339    921491.4634     -1151.0411     -2650.6339
 
ENERGY:     225     18451.5168     19639.7284      5703.5480       190.8349        -333423.7202     21647.3840         0.0000         0.0000     45301.5867        -222489.1214       164.7947   -267790.7081   -222079.3121       164.7947            226.3671     -2563.8875    921491.4634       226.3671     -2563.8875
 
ENERGY:     226     20569.7343     20147.6250      5707.2426       190.0459        -333605.7942     21686.8513         0.0000         0.0000     43034.1715        -222270.1237       156.5465   -265304.2952   -222078.0405       156.5465            531.0157     -2526.2551    921491.4634       531.0157     -2526.2551
 
ENERGY:     227     21011.1402     20670.4325      5712.3889       189.0773        -334316.8944     21728.1432         0.0000         0.0000     42721.8006        -222283.9118       155.4102   -265005.7124   -222079.5109       155.4102           -104.5230     -2553.5120    921491.4634      -104.5230     -2553.5120
 
ENERGY:     228     19866.2693     21035.8066      5716.6474       188.0085        -335311.7140     21761.2076         0.0000         0.0000     44242.5601        -222501.2145       160.9423   -266743.7746   -222102.1921       160.9423          -1439.9518     -2625.9179    921491.4634     -1439.9518     -2625.9179
 
ENERGY:     229     19874.0585     21137.5283      5718.5468       187.0049        -336263.6722     21796.7269         0.0000         0.0000     44976.6260        -222573.1807       163.6126   -267549.8067   -222085.3695       163.6126          -3234.4024     -2710.6602    921491.4634     -3234.4024     -2710.6602
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     230     21999.2355     20926.2281      5717.1878       185.9793        -336837.7698     21834.5494         0.0000         0.0000     43751.1017        -222423.4879       159.1545   -266174.5896   -222087.8883       159.1545          -4902.2829     -2765.9414    921491.4634     -4902.2829     -2765.9414
 
ENERGY:     231     23806.6750     20470.3133      5713.0781       184.9081        -336793.4625     21849.6369         0.0000         0.0000     42506.4298        -222262.4214       154.6267   -264768.8512   -222088.9294       154.6267          -5730.7147     -2773.7591    921491.4634     -5730.7147     -2773.7591
 
ENERGY:     232     22812.6770     19886.6609      5707.7120       183.7528        -336071.4581     21819.9222         0.0000         0.0000     43315.5783        -222345.1548       157.5702   -265660.7331   -222097.6917       157.5702          -5301.5854     -2731.4564    921491.4634     -5301.5854     -2731.4564
 
ENERGY:     233     20035.6460     19318.2179      5703.4895       182.6166        -334888.6583     21760.6440         0.0000         0.0000     45350.1058        -222537.9385       164.9712   -267888.0443   -222089.1267       164.9712          -3899.2272     -2646.7324    921491.4634     -3899.2272     -2646.7324
 
ENERGY:     234     18553.5794     18856.0279      5702.3309       181.3403        -333641.9249     21712.8377         0.0000         0.0000     46049.1049        -222586.7038       167.5140   -268635.8087   -222085.8527       167.5140          -2187.7289     -2534.9866    921491.4634     -2187.7289     -2534.9866
 
ENERGY:     235     19419.0489     18603.4358      5705.8163       179.9141        -332788.7079     21702.5187         0.0000         0.0000     44750.5192        -222427.4551       162.7901   -267177.9742   -222082.7491       162.7901           -820.2301     -2429.5141    921491.4634      -820.2301     -2429.5141
 
ENERGY:     236     20566.0320     18629.1138      5714.2848       178.3398        -332585.1690     21721.4125         0.0000         0.0000     43477.4184        -222298.5679       158.1589   -265775.9863   -222072.4016       158.1589           -108.5595     -2371.6500    921491.4634      -108.5595     -2371.6500
 
ENERGY:     237     20195.9689     18940.2093      5726.8226       176.7463        -333067.6294     21748.9259         0.0000         0.0000     43898.3900        -222380.5664       159.6903   -266278.9564   -222062.7820       159.6903           -172.0378     -2373.1113    921491.4634      -172.0378     -2373.1113
 
ENERGY:     238     19419.4089     19404.0887      5740.6960       175.0131        -333963.8296     21778.8204         0.0000         0.0000     44901.2614        -222544.5412       163.3384   -267445.8026   -222065.5923       163.3384           -987.4710     -2425.4201    921491.4634      -987.4710     -2425.4201
 
ENERGY:     239     20428.8338     19846.5423      5752.8820       173.1947        -334966.1618     21816.6649         0.0000         0.0000     44416.4885        -222531.5556       161.5750   -266948.0441   -222068.3975       161.5750          -2385.0987     -2498.9999    921491.4634     -2385.0987     -2498.9999
 
TIMING: 240  CPU: 12.3043, 0.038555/step  Wall: 12.3043, 0.038555/step, 0.00278452 hours remaining, 121.785156 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     240     22861.0302     20119.9139      5760.6893       171.4212        -335765.7265     21854.3404         0.0000         0.0000     42641.4957        -222356.8358       155.1180   -264998.3315   -222073.5380       155.1180          -3844.8868     -2568.3479    921491.4634     -3844.8868     -2568.3479
 
ENERGY:     241     23920.0145     20195.4927      5762.7110       169.9826        -336128.7093     21865.0210         0.0000         0.0000     41957.8906        -222257.5969       152.6313   -264215.4875   -222063.3725       152.6313          -4724.4973     -2616.3626    921491.4634     -4724.4973     -2616.3626
 
ENERGY:     242     22110.7913     20111.8306      5758.5335       169.0439        -335904.1904     21830.9795         0.0000         0.0000     43526.8506        -222396.1610       158.3387   -265923.0116   -222063.0164       158.3387          -4623.2237     -2633.1160    921491.4634     -4623.2237     -2633.1160
 
ENERGY:     243     19462.3692     19969.6551      5749.3604       168.8702        -335233.0557     21770.4025         0.0000         0.0000     45537.0446        -222575.3537       165.6513   -268112.3982   -222061.0978       165.6513          -3760.4125     -2614.6405    921491.4634     -3760.4125     -2614.6405
 
ENERGY:     244     18822.2260     19849.3997      5737.4537       169.6532        -334481.8845     21720.4949         0.0000         0.0000     45629.1531        -222553.5038       165.9863   -268182.6570   -222078.1612       165.9863          -2667.6687     -2573.1561    921491.4634     -2667.6687     -2573.1561
 
ENERGY:     245     20148.1961     19811.7587      5725.7781       171.4557        -334086.9157     21701.1688         0.0000         0.0000     44168.5218        -222360.0366       160.6729   -266528.5584   -222068.0813       160.6729          -1771.6473     -2533.5234    921491.4634     -1771.6473     -2533.5234
 
ENERGY:     246     20878.5017     19853.6939      5716.8933       174.1556        -334212.3936     21705.0174         0.0000         0.0000     43600.4183        -222283.7135       158.6063   -265884.1318   -222066.8254       158.6063          -1173.7392     -2523.3686    921491.4634     -1173.7392     -2523.3686
 
ENERGY:     247     19868.4867     19979.6330      5712.7407       177.5411        -334801.5170     21719.7786         0.0000         0.0000     44912.1917        -222431.1452       163.3782   -267343.3369   -222067.5912       163.3782           -982.9437     -2552.5657    921491.4634      -982.9437     -2552.5657
 
ENERGY:     248     19035.4593     20164.4233      5713.8463       181.3143        -335622.4632     21746.3573         0.0000         0.0000     46185.9375        -222595.1252       168.0117   -268781.0627   -222089.7508       168.0117          -1359.0576     -2608.2529    921491.4634     -1359.0576     -2608.2529
 
ENERGY:     249     20484.3128     20353.6233      5719.1642       185.0799        -336432.3000     21788.8499         0.0000         0.0000     45370.8114        -222530.4586       165.0465   -267901.2699   -222082.3334       165.0465          -2307.9148     -2671.1193    921491.4634     -2307.9148     -2671.1193
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     250     23155.2083     20422.5426      5726.1033       188.5681        -336906.8199     21832.8661         0.0000         0.0000     43252.1496        -222329.3818       157.3394   -265581.5314   -222083.7240       157.3394          -3365.1967     -2722.3498    921491.4634     -3365.1967     -2722.3498
 
ENERGY:     251     24002.1568     20302.6271      5731.6603       191.5295        -336816.0983     21849.8046         0.0000         0.0000     42475.2093        -222263.1107       154.5131   -264738.3200   -222084.1988       154.5131          -3958.0486     -2753.0573    921491.4634     -3958.0486     -2753.0573
 
ENERGY:     252     21994.9168     20013.1909      5733.2576       193.8023        -336092.6061     21826.8684         0.0000         0.0000     43905.3382        -222425.2319       159.7156   -266330.5701   -222090.7183       159.7156          -3843.4356     -2757.9750    921491.4634     -3843.4356     -2757.9750
 
ENERGY:     253     19499.8505     19667.1357      5729.5534       195.2412        -334976.5333     21783.9874         0.0000         0.0000     45520.0008        -222580.7644       165.5893   -268100.7652   -222082.1440       165.5893          -3300.0346     -2735.7128    921491.4634     -3300.0346     -2735.7128
 
ENERGY:     254     19073.0500     19348.2376      5720.5049       195.9623        -333839.0687     21752.5856         0.0000         0.0000     45220.9235        -222527.8049       164.5013   -267748.7284   -222079.7457       164.5013          -2707.0840     -2696.1297    921491.4634     -2707.0840     -2696.1297
 
ENERGY:     255     20324.1850     19109.3992      5707.6106       196.0621        -333099.2498     21746.0852         0.0000         0.0000     43667.4360        -222348.4716       158.8501   -266015.9077   -222077.8279       158.8501          -2282.4303     -2662.6956    921491.4634     -2282.4303     -2662.6956
 
ENERGY:     256     20899.3996     18950.9302      5693.4563       195.6571        -332974.8779     21757.6102         0.0000         0.0000     43181.1834        -222296.6411       157.0813   -265477.8244   -222070.6710       157.0813          -2042.1490     -2664.4614    921491.4634     -2042.1490     -2664.4614
 
ENERGY:     257     20029.5341     18878.1506      5681.1805       194.7976        -333480.4739     21780.1831         0.0000         0.0000     44488.5776        -222428.0505       161.8372   -266916.6281   -222059.7305       161.8372          -2035.4847     -2692.1158    921491.4634     -2035.4847     -2692.1158
 
ENERGY:     258     19453.5599     18882.0310      5673.2957       193.6683        -334372.4104     21817.4393         0.0000         0.0000     45796.2970        -222556.1192       166.5943   -268352.4162   -222061.4035       166.5943          -2331.1780     -2737.1440    921491.4634     -2331.1780     -2737.1440
 
ENERGY:     259     20717.7534     18984.0777      5671.3054       192.3771        -335369.0366     21870.9391         0.0000         0.0000     45431.1902        -222501.3937       165.2662   -267932.5839   -222063.3096       165.2662          -2890.2878     -2780.4028    921491.4634     -2890.2878     -2780.4028
 
TIMING: 260  CPU: 13.0864, 0.0391055/step  Wall: 13.0864, 0.0391055/step, 0.00260703 hours remaining, 121.843750 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     260     22744.9574     19188.2359      5675.1923       191.0389        -336169.1122     21924.7194         0.0000         0.0000     44083.4417        -222361.5266       160.3634   -266444.9683   -222069.0817       160.3634          -3407.4563     -2810.9337    921491.4634     -3407.4563     -2810.9337
 
ENERGY:     261     23215.5787     19485.4675      5683.6461       189.7693        -336523.2141     21953.3152         0.0000         0.0000     43676.0069        -222319.4304       158.8813   -265995.4372   -222052.1234       158.8813          -3555.3356     -2822.7949    921491.4634     -3555.3356     -2822.7949
 
ENERGY:     262     21606.2888     19814.6848      5694.0705       188.7113        -336291.1640     21947.5429         0.0000         0.0000     44601.6088        -222438.2570       162.2484   -267039.8658   -222051.8750       162.2484          -3214.6387     -2810.3227    921491.4634     -3214.6387     -2810.3227
 
ENERGY:     263     19781.1119     20140.5666      5703.8152       187.9434        -335614.1845     21924.4016         0.0000         0.0000     45349.7616        -222526.5843       164.9700   -267876.3458   -222050.4590       164.9700          -2647.6917     -2773.2675    921491.4634     -2647.6917     -2773.2675
 
ENERGY:     264     19385.1882     20436.4270      5710.7000       187.5039        -334855.2455     21907.7126         0.0000         0.0000     44751.4781        -222476.2357       162.7936   -267227.7138   -222068.5941       162.7936          -2191.1151     -2723.4739    921491.4634     -2191.1151     -2723.4739
 
ENERGY:     265     19946.7974     20681.9816      5713.6291       187.4379        -334394.8533     21905.9416         0.0000         0.0000     43607.6381        -222351.4276       158.6326   -265959.0657   -222053.6523       158.6326          -2037.9823     -2683.5641    921491.4634     -2037.9823     -2683.5641
 
ENERGY:     266     20048.7569     20788.8563      5712.1376       187.6124        -334398.6785     21914.4103         0.0000         0.0000     43399.3699        -222347.5353       157.8750   -265746.9052   -222053.7087       157.8750          -2130.6521     -2664.5556    921491.4634     -2130.6521     -2664.5556
 
ENERGY:     267     19648.0656     20691.2570      5707.0630       187.8487        -334830.7737     21930.7657         0.0000         0.0000     44220.2032        -222445.5705       160.8609   -266665.7737   -222055.0654       160.8609          -2435.3541     -2662.6265    921491.4634     -2435.3541     -2662.6265
 
ENERGY:     268     19962.8907     20375.7486      5700.1976       187.9273        -335513.0358     21959.0541         0.0000         0.0000     44823.5281        -222503.6893       163.0557   -267327.2174   -222075.3839       163.0557          -2903.1581     -2658.5635    921491.4634     -2903.1581     -2658.5635
 
ENERGY:     269     21396.7620     19927.1775      5694.0435       187.7629        -336220.2944     21997.1421         0.0000         0.0000     44586.4999        -222430.9065       162.1934   -267017.4064   -222065.5171       162.1934          -3401.3952     -2647.2543    921491.4634     -3401.3952     -2647.2543
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     270     22620.1892     19450.9318      5690.3217       187.1610        -336649.8948     22028.7205         0.0000         0.0000     44307.9859        -222364.5847       161.1803   -266672.5706   -222066.3542       161.1803          -3583.3400     -2617.6996    921491.4634     -3583.3400     -2617.6996
 
ENERGY:     271     22345.5921     19078.8240      5690.0252       186.1604        -336571.1390     22035.1742         0.0000         0.0000     44829.4102        -222405.9530       163.0771   -267235.3632   -222066.2717       163.0771          -3261.2492     -2569.2622    921491.4634     -3261.2492     -2569.2622
 
ENERGY:     272     21021.5638     18896.0790      5692.8312       184.9332        -335920.8080     22014.9738         0.0000         0.0000     45607.6706        -222502.7565       165.9082   -268110.4270   -222080.6036       165.9082          -2551.9484     -2501.8379    921491.4634     -2551.9484     -2501.8379
 
ENERGY:     273     20123.1939     18932.9114      5697.5160       183.8526        -334924.7703     21985.4550         0.0000         0.0000     45502.6939        -222499.1475       165.5263   -268001.8413   -222068.2241       165.5263          -1837.1947     -2434.6754    921491.4634     -1837.1947     -2434.6754
 
ENERGY:     274     20074.6960     19121.4803      5701.6848       183.0073        -333930.8194     21965.2292         0.0000         0.0000     44478.5090        -222406.2128       161.8006   -266884.7218   -222066.1198       161.8006          -1366.4499     -2384.6222    921491.4634     -1366.4499     -2384.6222
 
ENERGY:     275     20005.3794     19374.0577      5703.3466       182.5381        -333317.5223     21960.7430         0.0000         0.0000     43741.9571        -222349.5003       159.1212   -266091.4574   -222064.8869       159.1212          -1269.7276     -2374.8622    921491.4634     -1269.7276     -2374.8622
 
ENERGY:     276     19401.8093     19594.7430      5701.2587       182.4912        -333291.3667     21970.9612         0.0000         0.0000     44028.5005        -222411.6030       160.1636   -266440.1035   -222072.3289       160.1636          -1580.0346     -2417.5457    921491.4634     -1580.0346     -2417.5457
 
ENERGY:     277     19149.2738     19724.7171      5695.5249       182.9405        -333863.7952     21997.1613         0.0000         0.0000     44632.7707        -222481.4070       162.3618   -267114.1776   -222060.6849       162.3618          -2311.7302     -2498.0470    921491.4634     -2311.7302     -2498.0470
 
ENERGY:     278     20199.4490     19713.7885      5686.9160       183.6594        -334820.4717     22041.2690         0.0000         0.0000     44532.2060        -222463.1839       161.9959   -266995.3899   -222062.8915       161.9959          -3254.7952     -2593.7398    921491.4634     -3254.7952     -2593.7398
 
ENERGY:     279     21984.3696     19593.9646      5677.5212       184.5196        -335887.9667     22096.3491         0.0000         0.0000     43975.0352        -222376.2072       159.9691   -266351.2425   -222064.6821       159.9691          -4044.3458     -2682.8320    921491.4634     -4044.3458     -2682.8320
 
TIMING: 280  CPU: 13.8831, 0.0398363/step  Wall: 13.8831, 0.0398363/step, 0.00243444 hours remaining, 121.894531 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     280     22859.3393     19458.4610      5670.0060       185.3908        -336751.9832     22145.0672         0.0000         0.0000     44066.6808        -222367.0380       160.3025   -266433.7188   -222072.8218       160.3025          -4286.3737     -2747.9979    921491.4634     -4286.3737     -2747.9979
 
ENERGY:     281     22172.6123     19445.1383      5667.0621       186.2214        -337153.8177     22172.0507         0.0000         0.0000     45063.1961        -222447.5368       163.9275   -267510.7329   -222064.0646       163.9275          -3881.2149     -2782.4729    921491.4634     -3881.2149     -2782.4729
 
ENERGY:     282     20943.7869     19615.5499      5669.9828       186.8367        -336941.6203     22176.6951         0.0000         0.0000     45823.3081        -222525.4609       166.6926   -268348.7690   -222062.5356       166.6926          -2992.1872     -2779.2101    921491.4634     -2992.1872     -2779.2101
 
ENERGY:     283     20432.0732     19966.6662      5678.8168       187.1640        -336250.9826     22170.9946         0.0000         0.0000     45328.8472        -222486.4207       164.8939   -267815.2679   -222060.0076       164.8939          -2008.6287     -2748.1003    921491.4634     -2008.6287     -2748.1003
 
ENERGY:     284     20506.3480     20401.8841      5692.0860       187.1352        -335411.9222     22166.2112         0.0000         0.0000     44071.4558        -222386.8020       160.3198   -266458.2577   -222060.9640       160.3198          -1267.1926     -2712.3406    921491.4634     -1267.1926     -2712.3406
 
ENERGY:     285     20203.2789     20789.9684      5707.3594       186.7150        -334826.4599     22166.9413         0.0000         0.0000     43418.2682        -222353.9287       157.9437   -265772.1969   -222052.9710       157.9437          -1010.7869     -2700.0678    921491.4634     -1010.7869     -2700.0678
 
ENERGY:     286     19396.5962     20966.5766      5721.5060       185.8234        -334657.5399     22176.6046         0.0000         0.0000     43785.6833        -222424.7497       159.2803   -266210.4330   -222053.5877       159.2803          -1306.7000     -2717.2675    921491.4634     -1306.7000     -2717.2675
 
ENERGY:     287     19176.1000     20856.8064      5731.9375       184.4719        -334917.4997     22200.2034         0.0000         0.0000     44282.9329        -222485.0475       161.0891   -266767.9805   -222055.1681       161.0891          -2148.9595     -2753.3422    921491.4634     -2148.9595     -2753.3422
 
ENERGY:     288     20263.2012     20475.3153      5736.9587       182.7339        -335467.6615     22237.8151         0.0000         0.0000     44116.9844        -222454.6529       160.4855   -266571.6373   -222066.3214       160.4855          -3310.5592     -2790.1115    921491.4634     -3310.5592     -2790.1115
 
ENERGY:     289     21886.4882     19928.7260      5736.1936       180.7564        -336126.2405     22278.9807         0.0000         0.0000     43733.4541        -222381.6415       159.0903   -266115.0956   -222061.6500       159.0903          -4368.9965     -2809.8542    921491.4634     -4368.9965     -2809.8542
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     290     22615.9998     19325.5440      5730.3311       178.6977        -336570.8019     22308.1289         0.0000         0.0000     44027.4321        -222384.6683       160.1597   -266412.1004   -222062.8568       160.1597          -4815.3500     -2796.0162    921491.4634     -4815.3500     -2796.0162
 
ENERGY:     291     22115.7839     18802.2933      5721.4154       176.7650        -336553.7206     22315.4794         0.0000         0.0000     44963.1036        -222458.8798       163.5634   -267421.9834   -222062.5896       163.5634          -4450.7036     -2738.1134    921491.4634     -4450.7036     -2738.1134
 
ENERGY:     292     21262.5843     18472.3904      5712.2464       175.1755        -335986.5709     22302.7878         0.0000         0.0000     45560.3779        -222501.0086       165.7361   -268061.3864   -222071.8891       165.7361          -3435.3772     -2639.3018    921491.4634     -3435.3772     -2639.3018
 
ENERGY:     293     20783.4321     18411.7161      5705.7285       174.1490        -335092.1566     22279.0202         0.0000         0.0000     45283.4593        -222454.6515       164.7288   -267738.1109   -222060.8340       164.7288          -2166.5929     -2517.1349    921491.4634     -2166.5929     -2517.1349
 
ENERGY:     294     20398.5667     18589.6270      5703.5823       173.8107        -334178.3838     22253.9781         0.0000         0.0000     44662.2701        -222396.5488       162.4691   -267058.8190   -222058.2144       162.4691          -1006.5350     -2405.5301    921491.4634     -1006.5350     -2405.5301
 
ENERGY:     295     19706.6353     18924.3490      5706.2285       174.2146        -333601.6156     22236.5512         0.0000         0.0000     44449.6067        -222404.0302       161.6955   -266853.6369   -222056.8361       161.6955           -311.4100     -2335.0524    921491.4634      -311.4100     -2335.0524
 
ENERGY:     296     19122.8724     19301.4524      5712.5957       175.3101        -333575.8159     22236.0011         0.0000         0.0000     44573.6031        -222453.9811       162.1465   -267027.5841   -222066.8802       162.1465           -347.1458     -2322.9443    921491.4634      -347.1458     -2322.9443
 
ENERGY:     297     19439.7312     19641.8068      5720.7207       176.9781        -334148.2036     22258.1373         0.0000         0.0000     44466.2669        -222444.5625       161.7561   -266910.8295   -222050.1741       161.7561          -1189.5544     -2359.1103    921491.4634     -1189.5544     -2359.1103
 
ENERGY:     298     20578.4927     19886.6714      5727.8956       178.9491        -335136.6745     22299.0220         0.0000         0.0000     44067.5434        -222398.1003       160.3056   -266465.6437   -222052.8928       160.3056          -2519.1331     -2427.9653    921491.4634     -2519.1331     -2427.9653
 
ENERGY:     299     21598.9671     20050.9644      5731.9458       180.9390        -336266.1324     22345.9422         0.0000         0.0000     43977.6468        -222379.7270       159.9786   -266357.3738   -222055.7922       159.9786          -3820.2132     -2506.3170    921491.4634     -3820.2132     -2506.3170
 
LDB: ============= START OF LOAD BALANCING ============== 19.409
LDB: Largest compute 2888 load 0.073760 is 9.5% of average load 0.778030
LDB: Average compute 0.008017 is 1.0% of average load 0.778030
LDB: TIME 19.4108 LOAD: AVG 0.77803 MAX 1.75393  PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 None MEM: 121.961 MB
LDB: TIME 19.4112 LOAD: AVG 0.77803 MAX 1.75393  PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 RefineTorusLB MEM: 121.961 MB
LDB: TIME 19.4119 LOAD: AVG 0.77803 MAX 1.75393  PROXIES: TOTAL 621 MAXPE 14 MAXPATCH 7 RefineTorusLB MEM: 121.961 MB
LDB: ============== END OF LOAD BALANCING =============== 19.415
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 19.4196
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
Info: Initial time: 48 CPUs 0.0395053 s/step 0.457237 days/ns 121.977 MB memory
TIMING: 300  CPU: 14.6942, 0.0405524/step  Wall: 14.6942, 0.0405524/step, 0.00225291 hours remaining, 121.976562 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     300     21870.0048     20174.1765      5731.6708       182.6814        -337209.1304     22385.3440         0.0000         0.0000     44423.8167        -222441.4362       161.6016   -266865.2529   -222075.9267       161.6016          -4600.9451     -2563.5590    921491.4634     -4600.9451     -2563.5590
 
ENERGY:     301     21754.7852     20299.7624      5727.3862       184.0326        -337664.4293     22409.5305         0.0000         0.0000     44817.7716        -222471.1608       163.0347   -267288.9324   -222058.6911       163.0347          -4657.9084     -2584.2564    921491.4634     -4657.9084     -2584.2564
 
ENERGY:     302     21723.0598     20395.7615      5720.2605       184.8669        -337482.1727     22416.7786         0.0000         0.0000     44599.3038        -222442.1415       162.2400   -267041.4453   -222056.6456       162.2400          -3958.8759     -2554.2754    921491.4634     -3958.8759     -2554.2754
 
ENERGY:     303     21512.4996     20430.0519      5712.5289       185.2189        -336784.3581     22409.0456         0.0000         0.0000     44154.7385        -222380.2747       160.6228   -266535.0132   -222053.7850       160.6228          -2717.3017     -2488.0286    921491.4634     -2717.3017     -2488.0286
 
ENERGY:     304     20579.4531     20379.5850      5706.6114       185.2152        -335894.8852     22392.1549         0.0000         0.0000     44259.6022        -222392.2633       161.0043   -266651.8655   -222063.0502       161.0043          -1310.7363     -2411.4919    921491.4634     -1310.7363     -2411.4919
 
ENERGY:     305     19294.1979     20267.1879      5704.5651       185.0749        -335183.6817     22377.8290         0.0000         0.0000     44903.5896        -222451.2373       163.3469   -267354.8269   -222048.5583       163.3469           -285.3488     -2359.7710    921491.4634      -285.3488     -2359.7710
 
ENERGY:     306     18813.5837     20091.4550      5706.8795       184.8688        -334860.8927     22379.9558         0.0000         0.0000     45195.6308        -222488.5192       164.4093   -267684.1500   -222048.5374       164.4093            -34.3604     -2342.9372    921491.4634       -34.3604     -2342.9372
 
ENERGY:     307     19699.7992     19880.3042      5712.8840       184.6542        -334993.5636     22404.4379         0.0000         0.0000     44676.1663        -222435.3178       162.5196   -267111.4841   -222049.8963       162.5196           -686.6293     -2361.9499    921491.4634      -686.6293     -2361.9499
 
ENERGY:     308     21066.5611     19666.1357      5720.7571       184.4251        -335494.9317     22443.1468         0.0000         0.0000     44039.4840        -222374.4219       160.2035   -266413.9059   -222059.5592       160.2035          -1960.5846     -2406.5674    921491.4634     -1960.5846     -2406.5674
 
ENERGY:     309     21696.0211     19507.2028      5728.2475       184.2103        -336170.7825     22480.6365         0.0000         0.0000     44190.3982        -222384.0661       160.7525   -266574.4643   -222049.4381       160.7525          -3383.0314     -2467.8816    921491.4634     -3383.0314     -2467.8816
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     310     21508.7408     19421.0305      5732.7601       183.9054        -336693.1309     22505.6819         0.0000         0.0000     44871.0736        -222469.9384       163.2286   -267341.0121   -222051.8406       163.2286          -4424.6726     -2515.2209    921491.4634     -4424.6726     -2515.2209
 
ENERGY:     311     21459.6875     19421.2589      5732.5598       183.4889        -336797.8472     22514.8836         0.0000         0.0000     44987.0385        -222498.9300       163.6505   -267485.9685   -222052.4485       163.6505          -4795.7999     -2523.0950    921491.4634     -4795.7999     -2523.0950
 
ENERGY:     312     21894.2728     19475.0795      5727.0419       182.9540        -336390.1468     22507.5531         0.0000         0.0000     44171.6455        -222431.6000       160.6843   -266603.2455   -222063.8650       160.6843          -4390.5601     -2479.7491    921491.4634     -4390.5601     -2479.7491
 
ENERGY:     313     21935.6795     19529.7395      5717.1345       182.3598        -335632.7557     22482.8535         0.0000         0.0000     43440.0820        -222344.9070       158.0231   -265784.9890   -222050.3550       158.0231          -3324.4244     -2406.1134    921491.4634     -3324.4244     -2406.1134
 
ENERGY:     314     20774.0055     19507.1813      5704.6270       181.6520        -334800.1798     22445.3500         0.0000         0.0000     43813.6005        -222373.7635       159.3818   -266187.3640   -222047.4629       159.3818          -1862.2060     -2326.9755    921491.4634     -1862.2060     -2326.9755
 
ENERGY:     315     19161.0837     19408.2595      5692.2137       180.8664        -334232.6978     22410.6717         0.0000         0.0000     44907.5180        -222472.0849       163.3612   -267379.6028   -222045.4924       163.3612           -549.3601     -2270.2399    921491.4634      -549.3601     -2270.2399
 
ENERGY:     316     18669.3945     19303.6231      5682.5289       180.0729        -334171.6054     22398.2463         0.0000         0.0000     45428.5048        -222509.2349       165.2564   -267937.7397   -222061.4266       165.2564             64.6499     -2251.7740    921491.4634        64.6499     -2251.7740
 
ENERGY:     317     19739.5702     19309.4466      5677.5280       179.4127        -334705.1423     22415.9072         0.0000         0.0000     44959.2871        -222423.9905       163.5495   -267383.2776   -222045.9480       163.5495           -296.1192     -2282.4033    921491.4634      -296.1192     -2282.4033
 
ENERGY:     318     21109.3770     19471.3026      5677.4851       178.9389        -335674.8152     22454.0207         0.0000         0.0000     44425.4919        -222358.1990       161.6077   -266783.6909   -222047.9981       161.6077          -1378.4286     -2356.1387    921491.4634     -1378.4286     -2356.1387
 
ENERGY:     319     21567.4466     19787.0299      5681.4421       178.7482        -336800.9411     22496.4015         0.0000         0.0000     44691.2498        -222398.6231       162.5745   -267089.8728   -222051.3321       162.5745          -2725.8909     -2457.1789    921491.4634     -2725.8909     -2457.1789
 
TIMING: 320  CPU: 15.4718, 0.0388849/step  Wall: 15.4718, 0.0388849/step, 0.00194424 hours remaining, 121.976562 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     320     21393.4025     20196.2641      5687.3976       178.9164        -337737.4264     22532.3985         0.0000         0.0000     45250.5561        -222498.4913       164.6091   -267749.0474   -222075.5840       164.6091          -3895.6134     -2553.4687    921491.4634     -3895.6134     -2553.4687
 
ENERGY:     321     21615.1864     20628.0162      5693.0809       179.5142        -338180.7445     22557.2063         0.0000         0.0000     45018.8442        -222488.8964       163.7662   -267507.7406   -222063.3644       163.7662          -4609.1456     -2621.4102    921491.4634     -4609.1456     -2621.4102
 
ENERGY:     322     22179.0144     20957.0426      5696.1856       180.4967        -337965.1444     22564.9410         0.0000         0.0000     43989.5730        -222397.8911       160.0220   -266387.4641   -222062.9153       160.0220          -4596.8056     -2640.4094    921491.4634     -4596.8056     -2640.4094
 
ENERGY:     323     21976.6897     21085.8102      5695.4507       181.7999        -337193.3788     22550.6856         0.0000         0.0000     43361.5196        -222341.4230       157.7373   -265702.9427   -222060.8556       157.7373          -3808.2567     -2616.5977    921491.4634     -3808.2567     -2616.5977
 
ENERGY:     324     20558.4761     20952.0293      5690.8584       183.3004        -336169.5942     22520.4575         0.0000         0.0000     43857.2613        -222407.2110       159.5407   -266264.4724   -222068.0735       159.5407          -2506.6119     -2573.6438    921491.4634     -2506.6119     -2573.6438
 
ENERGY:     325     19096.1323     20584.7496      5683.7438       184.8439        -335296.3213     22493.9398         0.0000         0.0000     44763.3911        -222489.5209       162.8369   -267252.9119   -222060.3720       162.8369          -1263.9111     -2529.5792    921491.4634     -1263.9111     -2529.5792
 
ENERGY:     326     18959.5938     20052.8130      5675.9635       186.2076        -334819.1488     22490.3115         0.0000         0.0000     44971.8023        -222482.4570       163.5951   -267454.2593   -222058.9047       163.5951           -572.0336     -2502.9115    921491.4634      -572.0336     -2502.9115
 
ENERGY:     327     20020.7534     19506.2900      5669.7128       187.2137        -334850.6673     22512.9188         0.0000         0.0000     44550.7086        -222403.0699       162.0632   -266953.7785   -222059.4380       162.0632           -657.4461     -2506.4663    921491.4634      -657.4461     -2506.4663
 
ENERGY:     328     20934.1884     19092.0171      5666.7499       187.7398        -335302.6897     22549.6593         0.0000         0.0000     44493.1922        -222379.1430       161.8540   -266872.3352   -222061.0747       161.8540          -1393.1548     -2547.2996    921491.4634     -1393.1548     -2547.2996
 
ENERGY:     329     21066.6742     18910.0951      5668.0570       187.7545        -335995.7055     22586.8754         0.0000         0.0000     45124.2681        -222451.9812       164.1497   -267576.2493   -222058.7434       164.1497          -2499.2633     -2611.0049    921491.4634     -2499.2633     -2611.0049
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     330     21142.7007     18933.5126      5673.2007       187.2568        -336565.5451     22617.6914         0.0000         0.0000     45494.9636        -222516.2193       165.4982   -268011.1829   -222061.4391       165.4982          -3602.9905     -2673.3204    921491.4634     -3602.9905     -2673.3204
 
ENERGY:     331     21864.7038     19091.0708      5680.9153       186.3259        -336734.4740     22637.2162         0.0000         0.0000     44806.1581        -222468.0838       162.9925   -267274.2419   -222062.7784       162.9925          -4373.8016     -2707.8834    921491.4634     -4373.8016     -2707.8834
 
ENERGY:     332     22513.8668     19292.8718      5689.3406       185.0889        -336382.7815     22636.3514         0.0000         0.0000     43697.5598        -222367.7023       158.9597   -266065.2621   -222061.2216       158.9597          -4514.4691     -2704.6435    921491.4634     -4514.4691     -2704.6435
 
ENERGY:     333     21854.9817     19482.8152      5696.6516       183.7304        -335680.8656     22608.9356         0.0000         0.0000     43501.1621        -222352.5890       158.2453   -265853.7511   -222051.5903       158.2453          -3943.2354     -2666.1409    921491.4634     -3943.2354     -2666.1409
 
ENERGY:     334     20023.4423     19603.2943      5701.0460       182.3857        -334879.6373     22564.8303         0.0000         0.0000     44357.2215        -222447.4172       161.3594   -266804.6388   -222048.9310       161.3594          -2855.2473     -2607.1555    921491.4634     -2855.2473     -2607.1555
 
ENERGY:     335     18726.9033     19647.0830      5701.6424       181.1967        -334325.1971     22528.7009         0.0000         0.0000     45026.5370        -222513.1339       163.7942   -267539.6709   -222046.9359       163.7942          -1752.9342     -2542.5394    921491.4634     -1752.9342     -2542.5394
 
ENERGY:     336     19127.8686     19639.1397      5698.6016       180.2733        -334271.0317     22519.6724         0.0000         0.0000     44649.5644        -222455.9118       162.4228   -267105.4762   -222055.0008       162.4228          -1093.3923     -2488.7998    921491.4634     -1093.3923     -2488.7998
 
ENERGY:     337     20420.1425     19649.7442      5693.3307       179.7334        -334823.8028     22536.3943         0.0000         0.0000     43995.4917        -222348.9659       160.0435   -266344.4576   -222039.6722       160.0435          -1064.6029     -2460.4935    921491.4634     -1064.6029     -2460.4935
 
ENERGY:     338     21007.5730     19722.4983      5687.5574       179.5423        -335808.1049     22564.1826         0.0000         0.0000     44285.8163        -222360.9351       161.0996   -266646.7514   -222040.9230       161.0996          -1500.8361     -2462.7432    921491.4634     -1500.8361     -2462.7432
 
ENERGY:     339     20742.6098     19892.5161      5683.2949       179.6485        -336923.7678     22593.0084         0.0000         0.0000     45359.2613        -222473.4288       165.0045   -267832.6901   -222043.1797       165.0045          -2199.9081     -2485.0686    921491.4634     -2199.9081     -2485.0686
 
TIMING: 340  CPU: 16.2531, 0.0390609/step  Wall: 16.2531, 0.0390608/step, 0.00173604 hours remaining, 122.050781 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     340     20898.6218     20139.5623      5681.9973       179.9639        -337820.6598     22621.7004         0.0000         0.0000     45758.4931        -222540.3211       166.4568   -268298.8143   -222069.7424       166.4568          -2966.9311     -2503.8705    921491.4634     -2966.9311     -2503.8705
 
ENERGY:     341     22051.8810     20407.9176      5684.3111       180.4769        -338208.6447     22646.3099         0.0000         0.0000     44797.4967        -222440.2515       162.9610   -267237.7482   -222054.0729       162.9610          -3585.3034     -2498.4258    921491.4634     -3585.3034     -2498.4258
 
ENERGY:     342     22895.9282     20582.1187      5689.2398       181.0276        -337941.8719     22653.2463         0.0000         0.0000     43612.4122        -222327.8991       158.6500   -265940.3113   -222053.8628       158.6500          -3711.6782     -2460.8852    921491.4634     -3711.6782     -2460.8852
 
ENERGY:     343     21993.5387     20596.9047      5695.1180       181.5532        -337131.7820     22633.1108         0.0000         0.0000     43686.4780        -222345.0786       158.9194   -266031.5566   -222052.7920       158.9194          -3217.7271     -2399.2493    921491.4634     -3217.7271     -2399.2493
 
ENERGY:     344     19898.4578     20447.2175      5699.9559       182.0091        -336094.4877     22596.5766         0.0000         0.0000     44790.8668        -222479.4041       162.9369   -267270.2709   -222070.7053       162.9369          -2338.0074     -2329.6666    921491.4634     -2338.0074     -2329.6666
 
ENERGY:     345     18694.6782     20199.0965      5702.3262       182.4500        -335223.2567     22568.7174         0.0000         0.0000     45351.3994        -222524.5889       164.9759   -267875.9884   -222057.3390       164.9759          -1576.1735     -2261.7696    921491.4634     -1576.1735     -2261.7696
 
ENERGY:     346     19350.9462     19892.9609      5701.0892       182.7357        -334782.2803     22565.0978         0.0000         0.0000     44652.4324        -222437.0182       162.4333   -267089.4506   -222056.1771       162.4333          -1239.2123     -2211.7267    921491.4634     -1239.2123     -2211.7267
 
ENERGY:     347     20669.8135     19583.9476      5696.3954       182.8439        -334880.7147     22581.1602         0.0000         0.0000     43831.0568        -222335.4974       159.4453   -266166.5541   -222056.3487       159.4453          -1358.7091     -2194.8401    921491.4634     -1358.7091     -2194.8401
 
ENERGY:     348     21062.2545     19315.9980      5689.3491       182.7913        -335424.9649     22604.1665         0.0000         0.0000     44195.9132        -222374.4923       160.7726   -266570.4055   -222063.5058       160.7726          -1766.2233     -2218.8609    921491.4634     -1766.2233     -2218.8609
 
ENERGY:     349     20718.9781     19143.3344      5681.9026       182.6957        -336196.5553     22630.3785         0.0000         0.0000     45349.5585        -222489.7076       164.9692   -267839.2660   -222055.5787       164.9692          -2336.5516     -2270.5109    921491.4634     -2336.5516     -2270.5109
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     350     21009.3895     19066.8821      5675.7251       182.5406        -336836.3285     22661.9198         0.0000         0.0000     45709.9933        -222529.8781       166.2804   -268239.8714   -222057.6555       166.2804          -2896.4776     -2326.7714    921491.4634     -2896.4776     -2326.7714
 
ENERGY:     351     22235.3714     19085.8873      5672.4022       182.3764        -337071.8395     22693.2259         0.0000         0.0000     44770.3129        -222432.2633       162.8621   -267202.5762   -222058.2300       162.8621          -3253.9816     -2368.9745    921491.4634     -3253.9816     -2368.9745
 
ENERGY:     352     22912.9622     19180.1413      5672.7361       182.2247        -336794.0539     22708.6101         0.0000         0.0000     43795.2844        -222342.0951       159.3152   -266137.3794   -222058.8029       159.3152          -3189.9916     -2393.9832    921491.4634     -3189.9916     -2393.9832
 
ENERGY:     353     21825.9719     19344.0985      5676.6479       182.1018        -336146.8104     22699.3372         0.0000         0.0000     44043.0790        -222375.5742       160.2166   -266418.6532   -222047.0229       160.2166          -2709.0511     -2407.3667    921491.4634     -2709.0511     -2407.3667
 
ENERGY:     354     19813.9824     19544.4999      5682.7396       181.9872        -335374.4982     22676.7768         0.0000         0.0000     44982.9938        -222491.5186       163.6358   -267474.5124   -222045.7721       163.6358          -2040.8442     -2415.3550    921491.4634     -2040.8442     -2415.3550
 
ENERGY:     355     18879.7623     19773.7262      5689.2502       181.9198        -334823.0417     22664.3338         0.0000         0.0000     45120.2005        -222513.8489       164.1349   -267634.0493   -222044.1586       164.1349          -1600.1884     -2424.5939    921491.4634     -1600.1884     -2424.5939
 
ENERGY:     356     19622.3698     20015.7758      5694.4316       181.9403        -334757.8589     22674.2986         0.0000         0.0000     44153.0165        -222416.0265       160.6165   -266569.0429   -222052.4654       160.6165          -1621.9425     -2446.7798    921491.4634     -1621.9425     -2446.7798
 
ENERGY:     357     20687.2357     20255.0670      5697.1744       182.0213        -335287.1819     22700.1767         0.0000         0.0000     43437.9334        -222327.5734       158.0153   -265765.5068   -222041.6242       158.0153          -2061.2504     -2486.5751    921491.4634     -2061.2504     -2486.5751
 
ENERGY:     358     20785.3976     20424.8085      5696.9869       182.1290        -336225.1521     22730.1199         0.0000         0.0000     44019.4942        -222386.2159       160.1308   -266405.7101   -222043.4503       160.1308          -2636.6836     -2541.1822    921491.4634     -2636.6836     -2541.1822
 
ENERGY:     359     20493.6479     20484.4726      5694.4461       182.1886        -337269.8239     22761.9353         0.0000         0.0000     45152.8161        -222500.3173       164.2535   -267653.1334   -222045.5641       164.2535          -3161.1399     -2593.3242    921491.4634     -3161.1399     -2593.3242
 
TIMING: 360  CPU: 17.0644, 0.0405655/step  Wall: 17.0644, 0.0405656/step, 0.00157755 hours remaining, 122.117188 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     360     21112.5929     20418.0178      5690.9188       182.1431        -338076.7423     22797.0329         0.0000         0.0000     45362.3789        -222513.6579       165.0159   -267876.0368   -222064.7930       165.0159          -3505.9562     -2622.8264    921491.4634     -3505.9562     -2622.8264
 
ENERGY:     361     22462.8448     20259.6861      5688.3228       181.9482        -338396.3796     22827.0789         0.0000         0.0000     44580.7724        -222395.7264       162.1726   -266976.4988   -222051.8917       162.1726          -3542.5904     -2618.5099    921491.4634     -3542.5904     -2618.5099
 
ENERGY:     362     22808.6048     20031.2813      5688.3240       181.6662        -338078.8591     22835.5969         0.0000         0.0000     44200.8804        -222332.5055       160.7907   -266533.3859   -222050.5962       160.7907          -3087.0669     -2583.1671    921491.4634     -3087.0669     -2583.1671
 
ENERGY:     363     21303.5762     19794.1285      5692.1198       181.3409        -337234.1177     22817.8951         0.0000         0.0000     45033.6039        -222411.4533       163.8199   -267445.0572   -222048.8825       163.8199          -2242.6700     -2529.6974    921491.4634     -2242.6700     -2529.6974
 
ENERGY:     364     19323.8416     19612.6160      5699.8947       181.0085        -336174.2899     22790.3353         0.0000         0.0000     46034.3136        -222532.2802       167.4602   -268566.5938   -222067.9403       167.4602          -1419.9834     -2476.3470    921491.4634     -1419.9834     -2476.3470
 
ENERGY:     365     18830.5244     19548.3596      5710.7591       180.6839        -335315.2656     22775.5758         0.0000         0.0000     45760.0652        -222509.2975       166.4625   -268269.3627   -222056.8807       166.4625          -1100.2009     -2433.4642    921491.4634     -1100.2009     -2433.4642
 
ENERGY:     366     19854.2250     19578.5837      5722.5932       180.3903        -334922.3823     22780.1321         0.0000         0.0000     44422.2235        -222384.2345       161.5958   -266806.4580   -222056.7294       161.5958          -1392.6660     -2417.6995    921491.4634     -1392.6660     -2417.6995
 
ENERGY:     367     20741.0443     19662.9028      5732.9511       180.1152        -335097.4988     22794.1131         0.0000         0.0000     43662.6032        -222323.7692       158.8326   -265986.3723   -222057.8034       158.8326          -2104.0589     -2437.8805    921491.4634     -2104.0589     -2437.8805
 
ENERGY:     368     20561.5894     19748.2324      5739.6714       179.8266        -335727.2646     22808.4164         0.0000         0.0000     44272.8490        -222416.6793       161.0525   -266689.5283   -222067.6924       161.0525          -2928.4909     -2487.3082    921491.4634     -2928.4909     -2487.3082
 
ENERGY:     369     20346.9720     19812.6434      5741.6389       179.5045        -336579.5351     22825.0744         0.0000         0.0000     45155.6648        -222518.0371       164.2639   -267673.7019   -222060.5040       164.2639          -3667.0676     -2542.5108    921491.4634     -3667.0676     -2542.5108
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     370     21302.3878     19815.7540      5738.6044       179.1432        -337295.2580     22846.0418         0.0000         0.0000     44920.5443        -222492.7826       163.4086   -267413.3269   -222061.6344       163.4086          -4081.5711     -2576.9072    921491.4634     -4081.5711     -2576.9072
 
ENERGY:     371     22799.3052     19758.5089      5731.5894       178.8013        -337605.8130     22861.0678         0.0000         0.0000     43904.9511        -222371.5895       159.7141   -266276.5406   -222061.4816       159.7141          -3956.3300     -2578.4214    921491.4634     -3956.3300     -2578.4214
 
ENERGY:     372     22964.3787     19665.3141      5722.4293       178.5969        -337390.9692     22853.8040         0.0000         0.0000     43672.7186        -222333.7276       158.8693   -266006.4462   -222059.6698       158.8693          -3189.3705     -2552.6233    921491.4634     -3189.3705     -2552.6233
 
ENERGY:     373     21253.1474     19603.3690      5713.4765       178.7099        -336783.5623     22822.1876         0.0000         0.0000     44783.0766        -222429.5953       162.9085   -267212.6719   -222049.7644       162.9085          -2037.0451     -2511.6462    921491.4634     -2037.0451     -2511.6462
 
ENERGY:     374     19285.8938     19613.0976      5706.5683       179.2007        -336018.2424     22785.2055         0.0000         0.0000     45912.4234        -222535.8531       167.0168   -268448.2765   -222047.6060       167.0168           -983.3660     -2468.9965    921491.4634      -983.3660     -2468.9965
 
ENERGY:     375     18893.6542     19735.2632      5703.0316       180.0557        -335442.8122     22766.3777         0.0000         0.0000     45661.0647        -222503.3650       166.1024   -268164.4297   -222046.3728       166.1024           -539.3853     -2439.8056    921491.4634      -539.3853     -2439.8056
 
ENERGY:     376     19883.9951     19962.1985      5703.2008       181.1458        -335320.9938     22772.5657         0.0000         0.0000     44434.4049        -222383.4830       161.6402   -266817.8879   -222049.9191       161.6402           -874.6015     -2439.7053    921491.4634      -874.6015     -2439.7053
 
ENERGY:     377     20646.4460     20251.1780      5706.5518       182.3272        -335762.4978     22794.0705         0.0000         0.0000     43848.3493        -222333.5749       159.5082   -266181.9242   -222040.5475       159.5082          -1819.5446     -2472.4750    921491.4634     -1819.5446     -2472.4750
 
ENERGY:     378     20473.8005     20495.6722      5711.4635       183.2973        -336583.2363     22821.2814         0.0000         0.0000     44474.8505        -222422.8708       161.7873   -266897.7213   -222043.6057       161.7873          -2972.9439     -2523.3029    921491.4634     -2972.9439     -2523.3029
 
ENERGY:     379     20419.4545     20623.8853      5716.2157       183.8436        -337494.6182     22854.2221         0.0000         0.0000     45185.7626        -222511.2344       164.3734   -267696.9970   -222046.1882       164.3734          -3997.4455     -2563.3094    921491.4634     -3997.4455     -2563.3094
 
TIMING: 380  CPU: 17.8859, 0.0410767/step  Wall: 17.8859, 0.0410767/step, 0.00136922 hours remaining, 122.132812 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     380     21458.1298     20605.4138      5719.3305       183.8295        -338175.5790     22892.3539         0.0000         0.0000     44833.9128        -222482.6087       163.0935   -267316.5215   -222063.0380       163.0935          -4580.3279     -2564.2274    921491.4634     -4580.3279     -2564.2274
 
ENERGY:     381     22824.3492     20467.0336      5720.1166       183.2935        -338394.4941     22923.3597         0.0000         0.0000     43906.4049        -222369.9366       159.7194   -266276.3415   -222052.4428       159.7194          -4470.7844     -2514.6363    921491.4634     -4470.7844     -2514.6363
 
ENERGY:     382     22844.2153     20220.5090      5718.3203       182.2158        -338009.8329     22930.2638         0.0000         0.0000     43766.6262        -222347.6827       159.2110   -266114.3089   -222050.3705       159.2110          -3524.7717     -2418.5806    921491.4634     -3524.7717     -2418.5806
 
ENERGY:     383     21263.6771     19910.9497      5714.6680       180.7415        -337127.1600     22911.0095         0.0000         0.0000     44708.0516        -222438.0626       162.6356   -267146.1142   -222047.4909       162.6356          -2023.0704     -2294.0089    921491.4634     -2023.0704     -2294.0089
 
ENERGY:     384     19625.3449     19596.0803      5710.5364       179.0638        -336051.2181     22883.9815         0.0000         0.0000     45539.2957        -222516.9155       165.6594   -268056.2112   -222061.4414       165.6594           -569.2104     -2166.9405    921491.4634      -569.2104     -2166.9405
 
ENERGY:     385     19327.7489     19356.9559      5707.7771       177.4342        -335209.7925     22871.3516         0.0000         0.0000     45299.8038        -222468.7210       164.7882   -267768.5249   -222050.4314       164.7882            215.3743     -2064.3877    921491.4634       215.3743     -2064.3877
 
ENERGY:     386     19981.1922     19221.0239      5707.6662       175.9368        -334864.3104     22880.5388         0.0000         0.0000     44519.9016        -222378.0508       161.9512   -266897.9524   -222050.3457       161.9512            122.7176     -2011.2368    921491.4634       122.7176     -2011.2368
 
ENERGY:     387     20367.2817     19202.5613      5710.9384       174.6740        -335109.0035     22905.0172         0.0000         0.0000     44377.2013        -222371.3296       161.4321   -266748.5310   -222052.3034       161.4321           -738.8836     -2019.1206    921491.4634      -738.8836     -2019.1206
 
ENERGY:     388     20282.3983     19280.0776      5717.2968       173.7016        -335823.3825     22938.0508         0.0000         0.0000     44972.8120        -222459.0453       163.5987   -267431.8573   -222066.8550       163.5987          -2063.8484     -2076.2777    921491.4634     -2063.8484     -2076.2777
 
ENERGY:     389     20685.9722     19431.2891      5725.6327       173.0754        -336771.6384     22978.3617         0.0000         0.0000     45279.4416        -222497.8657       164.7142   -267777.3073   -222058.7867       164.7142          -3501.7674     -2158.2043    921491.4634     -3501.7674     -2158.2043
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     390     21929.5228     19598.7443      5733.9070       172.7555        -337595.3682     23021.1165         0.0000         0.0000     44699.0483        -222440.2738       162.6029   -267139.3221   -222060.7324       162.6029          -4540.4466     -2229.6849    921491.4634     -4540.4466     -2229.6849
 
ENERGY:     391     22937.3515     19764.3196      5740.3145       172.7536        -338016.7865     23051.5093         0.0000         0.0000     43987.0514        -222363.4865       160.0128   -266350.5379   -222060.9206       160.0128          -4746.5360     -2270.9018    921491.4634     -4746.5360     -2270.9018
 
ENERGY:     392     22488.0624     19924.0043      5743.6117       173.0750        -337897.6500     23054.7907         0.0000         0.0000     44125.3674        -222388.7385       160.5160   -266514.1059   -222066.7077       160.5160          -3965.0473     -2276.9432    921491.4634     -3965.0473     -2276.9432
 
ENERGY:     393     20924.3447     20087.8339      5743.5077       173.6877        -337345.3178     23032.3711         0.0000         0.0000     44913.4153        -222470.1575       163.3827   -267383.5728   -222057.6111       163.3827          -2525.7060     -2256.9694    921491.4634     -2525.7060     -2256.9694
 
ENERGY:     394     19713.0357     20210.4470      5740.1216       174.4881        -336586.6165     23001.9198         0.0000         0.0000     45247.1408        -222499.4634       164.5967   -267746.6042   -222054.3035       164.5967           -988.3361     -2227.6693    921491.4634      -988.3361     -2227.6693
 
ENERGY:     395     19644.3590     20265.4817      5734.3797       175.3140        -335971.3021     22981.9263         0.0000         0.0000     44739.8778        -222429.9636       162.7514   -267169.8414   -222051.6501       162.7514             58.0399     -2215.1064    921491.4634        58.0399     -2215.1064
 
ENERGY:     396     20000.9071     20248.4467      5727.6334       175.9602        -335765.1592     22978.7234         0.0000         0.0000     44270.2514        -222363.2371       161.0430   -266633.4885   -222050.3216       161.0430            285.9754     -2246.0483    921491.4634       285.9754     -2246.0483
 
ENERGY:     397     19906.7817     20200.7855      5721.4948       176.2257        -336101.8932     22989.8730         0.0000         0.0000     44712.8096        -222393.9230       162.6529   -267106.7326   -222041.9416       162.6529           -375.9780     -2327.1371    921491.4634      -375.9780     -2327.1371
 
ENERGY:     398     19692.8188     20133.3880      5716.9839       176.0442        -336811.5035     23013.9131         0.0000         0.0000     45592.6894        -222485.6660       165.8537   -268078.3554   -222045.0387       165.8537          -1710.1417     -2443.6243    921491.4634     -1710.1417     -2443.6243
 
ENERGY:     399     20395.5331     20061.3310      5714.6389       175.4764        -337633.2431     23050.3090         0.0000         0.0000     45731.1628        -222504.7919       166.3574   -268235.9547   -222048.4974       166.3574          -3349.3975     -2564.3042    921491.4634     -3349.3975     -2564.3042
 
LDB: ============= START OF LOAD BALANCING ============== 23.4409
LDB: Largest compute 2919 load 0.066800 is 8.9% of average load 0.746420
LDB: Average compute 0.007987 is 1.1% of average load 0.746420
LDB: TIME 23.4427 LOAD: AVG 0.74642 MAX 1.98266  PROXIES: TOTAL 620 MAXPE 13 MAXPATCH 7 None MEM: 122.199 MB
LDB: TIME 23.4431 LOAD: AVG 0.74642 MAX 1.98266  PROXIES: TOTAL 621 MAXPE 14 MAXPATCH 7 RefineTorusLB MEM: 122.199 MB
LDB: TIME 23.4451 LOAD: AVG 0.74642 MAX 1.98266  PROXIES: TOTAL 623 MAXPE 14 MAXPATCH 7 RefineTorusLB MEM: 122.199 MB
LDB: ============== END OF LOAD BALANCING =============== 23.4489
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 23.4539
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
Info: Benchmark time: 48 CPUs 0.0401436 s/step 0.464625 days/ns 122.203 MB memory
TIMING: 400  CPU: 18.7217, 0.0417881/step  Wall: 18.7217, 0.0417881/step, 0.00116078 hours remaining, 122.203125 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     400     21984.0158     19981.5439      5714.2297       174.7220        -338263.9185     23090.2170         0.0000         0.0000     44890.1956        -222428.9945       163.2982   -267319.1901   -222060.0208       163.2982          -4748.6037     -2656.9590    921491.4634     -4748.6037     -2656.9590
 
ENERGY:     401     23053.7922     19909.2206      5715.0577       174.0715        -338476.4709     23114.8246         0.0000         0.0000     44157.5513        -222351.9530       160.6330   -266509.5043   -222049.6614       160.6330          -5384.8672     -2700.1199    921491.4634     -5384.8672     -2700.1199
 
ENERGY:     402     22444.1038     19836.0003      5715.8953       173.8383        -338106.9364     23109.5254         0.0000         0.0000     44436.6784        -222390.8949       161.6484   -266827.5733   -222048.6320       161.6484          -4939.3608     -2681.6469    921491.4634     -4939.3608     -2681.6469
 
ENERGY:     403     20784.9573     19778.5847      5715.7225       174.2687        -337239.2991     23077.7290         0.0000         0.0000     45225.4747        -222482.5623       164.5178   -267708.0370   -222046.1500       164.5178          -3613.6285     -2605.7593    921491.4634     -3613.6285     -2605.7593
 
ENERGY:     404     19687.5333     19735.5086      5713.8117       175.5074        -336168.3063     23038.1961         0.0000         0.0000     45313.7172        -222504.0320       164.8388   -267817.7492   -222059.6007       164.8388          -1966.9996     -2493.9905    921491.4634     -1966.9996     -2493.9905
 
ENERGY:     405     19798.8260     19696.8707      5710.0279       177.6148        -335317.0825     23008.3115         0.0000         0.0000     44511.2895        -222414.1422       161.9198   -266925.4316   -222046.9028       161.9198           -627.3523     -2380.7071    921491.4634      -627.3523     -2380.7071
 
ENERGY:     406     20210.3311     19614.1200      5704.4958       180.4762        -334952.9241     22994.4100         0.0000         0.0000     43902.5826        -222346.5084       159.7055   -266249.0910   -222045.5414       159.7055             66.1160     -2300.4454    921491.4634        66.1160     -2300.4454
 
ENERGY:     407     20044.4790     19493.9481      5698.1020       183.8772        -335180.7525     22996.7583         0.0000         0.0000     44375.8969        -222387.6911       161.4273   -266763.5880   -222046.5055       161.4273            -41.2940     -2273.0073    921491.4634       -41.2940     -2273.0073
 
ENERGY:     408     19735.8230     19387.6690      5692.2134       187.5199        -335901.9852     23017.7646         0.0000         0.0000     45394.2918        -222486.7036       165.1320   -267880.9954   -222062.8897       165.1320           -920.7435     -2294.0874    921491.4634      -920.7435     -2294.0874
 
ENERGY:     409     20350.1013     19376.4358      5688.4750       191.1560        -336895.9693     23057.9605         0.0000         0.0000     45733.5063        -222498.3344       166.3659   -268231.8407   -222051.1308       166.3659          -2367.4340     -2346.8631    921491.4634     -2367.4340     -2346.8631
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     410     21850.5465     19470.1400      5687.6618       194.4142        -337812.4528     23106.1637         0.0000         0.0000     45076.9450        -222426.5815       163.9775   -267503.5265   -222054.0975       163.9775          -3838.5597     -2401.9230    921491.4634     -3838.5597     -2401.9230
 
ENERGY:     411     22931.8589     19651.0574      5689.8702       197.0347        -338353.2885     23140.8789         0.0000         0.0000     44380.3645        -222362.2238       161.4436   -266742.5883   -222055.4640       161.4436          -4745.0909     -2436.7549    921491.4634     -4745.0909     -2436.7549
 
ENERGY:     412     22535.9256     19878.7945      5694.3188       198.8163        -338355.6320     23146.2725         0.0000         0.0000     44499.3283        -222402.1761       161.8763   -266901.5045   -222067.8053       161.8763          -4717.1882     -2436.2293    921491.4634     -4717.1882     -2436.2293
 
ENERGY:     413     21130.1007     20138.5164      5699.9280       199.7148        -337871.5779     23125.0921         0.0000         0.0000     45113.0572        -222465.1686       164.1089   -267578.2258   -222054.6266       164.1089          -3850.5371     -2398.8464    921491.4634     -3850.5371     -2398.8464
 
ENERGY:     414     19987.2999     20381.5630      5705.1073       199.5076        -337121.8961     23094.4489         0.0000         0.0000     45271.5065        -222482.4629       164.6853   -267753.9694   -222051.5138       164.6853          -2501.2067     -2333.8448    921491.4634     -2501.2067     -2333.8448
 
ENERGY:     415     19745.1960     20572.1571      5708.7384       198.1448        -336455.2617     23071.2018         0.0000         0.0000     44733.0635        -222426.7602       162.7266   -267159.8237   -222048.3113       162.7266          -1174.4795     -2266.4390    921491.4634     -1174.4795     -2266.4390
 
ENERGY:     416     19942.2869     20662.0351      5710.0783       195.6920        -336156.7529     23063.1739         0.0000         0.0000     44200.1082        -222383.3784       160.7878   -266583.4866   -222052.3034       160.7878           -282.6277     -2224.6089    921491.4634      -282.6277     -2224.6089
 
ENERGY:     417     20031.3643     20631.3766      5709.0416       192.4669        -336372.4858     23072.1144         0.0000         0.0000     44338.3110        -222397.8110       161.2906   -266736.1220   -222044.1913       161.2906           -112.3793     -2227.1396    921491.4634      -112.3793     -2227.1396
 
ENERGY:     418     20154.6532     20457.1526      5705.5769       188.6518        -336970.2654     23098.7036         0.0000         0.0000     44915.0405        -222450.4867       163.3886   -267365.5273   -222046.2161       163.3886           -671.8308     -2269.9953    921491.4634      -671.8308     -2269.9953
 
ENERGY:     419     20790.7727     20185.6164      5700.4734       184.6045        -337717.3527     23139.8302         0.0000         0.0000     45250.2296        -222465.8259       164.6079   -267716.0556   -222049.0564       164.6079          -1783.9351     -2336.6320    921491.4634     -1783.9351     -2336.6320
 
TIMING: 420  CPU: 19.4852, 0.0381758/step  Wall: 19.4852, 0.0381758/step, 0.000848352 hours remaining, 122.214844 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     420     21812.9346     19887.4535      5695.0342       180.6769        -338320.9882     23183.1058         0.0000         0.0000     45121.8699        -222439.9132       164.1410   -267561.7831   -222060.4977       164.1410          -3051.5691     -2402.8517    921491.4634     -3051.5691     -2402.8517
 
ENERGY:     421     22491.6939     19639.6685      5690.9172       177.2524        -338549.7746     23210.2078         0.0000         0.0000     44931.7568        -222408.2780       163.4494   -267340.0348   -222051.9640       163.4494          -4041.3202     -2452.7526    921491.4634     -4041.3202     -2452.7526
 
ENERGY:     422     22275.8064     19449.5728      5688.9919       174.4072        -338224.5537     23208.6308         0.0000         0.0000     45004.5813        -222422.5634       163.7143   -267427.1447   -222052.3356       163.7143          -4363.0806     -2465.5489    921491.4634     -4363.0806     -2465.5489
 
ENERGY:     423     21418.8646     19324.4382      5689.6687       172.2164        -337416.4345     23180.6937         0.0000         0.0000     45183.8906        -222446.6623       164.3666   -267630.5529   -222051.0783       164.3666          -3955.7320     -2434.8108    921491.4634     -3955.7320     -2434.8108
 
ENERGY:     424     20531.2486     19270.7598      5692.6503       170.6584        -336405.6463     23140.5695         0.0000         0.0000     45150.9990        -222448.7608       164.2469   -267599.7598   -222059.8275       164.2469          -3030.0422     -2370.1015    921491.4634     -3030.0422     -2370.1015
 
ENERGY:     425     19942.2734     19314.5086      5697.3232       169.6898        -335606.7026     23103.9220         0.0000         0.0000     44955.9927        -222422.9930       163.5375   -267378.9857   -222050.0192       163.5375          -1980.7984     -2296.8847    921491.4634     -1980.7984     -2296.8847
 
ENERGY:     426     19603.3204     19432.2339      5702.4923       169.1011        -335269.8787     23080.4313         0.0000         0.0000     44862.6602        -222419.6394       163.1980   -267282.2995   -222048.3265       163.1980          -1125.6296     -2237.5972    921491.4634     -1125.6296     -2237.5972
 
ENERGY:     427     19598.5357     19595.2116      5707.1487       168.7528        -335497.6613     23074.6660         0.0000         0.0000     44915.2035        -222438.1430       163.3892   -267353.3465   -222047.9477       163.3892           -741.6953     -2207.4686    921491.4634      -741.6953     -2207.4686
 
ENERGY:     428     20140.4139     19760.3496      5710.4618       168.5274        -336199.4315     23087.9462         0.0000         0.0000     44884.2048        -222447.5279       163.2764   -267331.7326   -222057.4518       163.2764           -935.4282     -2206.8271    921491.4634      -935.4282     -2206.8271
 
ENERGY:     429     21147.3546     19912.0168      5712.1353       168.3568        -337180.9095     23116.6424         0.0000         0.0000     44706.4648        -222417.9388       162.6298   -267124.4036   -222044.7313       162.6298          -1630.6402     -2233.2718    921491.4634     -1630.6402     -2233.2718
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     430     22014.0002     20024.3526      5712.1701       168.1903        -338096.2623     23149.6221         0.0000         0.0000     44626.2114        -222401.7156       162.3379   -267027.9271   -222046.6672       162.3379          -2472.1186     -2267.8784    921491.4634     -2472.1186     -2267.8784
 
ENERGY:     431     22204.1383     20111.4118      5711.2606       168.0706        -338644.1501     23172.5343         0.0000         0.0000     44858.3249        -222418.4096       163.1823   -267276.7345   -222048.0573       163.1823          -3116.1838     -2293.4084    921491.4634     -3116.1838     -2293.4084
 
ENERGY:     432     21768.3837     20188.6770      5710.3557       168.1084        -338650.6183     23176.2103         0.0000         0.0000     45177.8562        -222461.0271       164.3446   -267638.8833   -222065.3076       164.3446          -3350.1989     -2296.0370    921491.4634     -3350.1989     -2296.0370
 
ENERGY:     433     21200.8656     20275.9714      5710.3778       168.4628        -338163.4801     23162.3956         0.0000         0.0000     45192.8348        -222452.5721       164.3991   -267645.4069   -222052.0385       164.3991          -3187.3474     -2272.0922    921491.4634     -3187.3474     -2272.0922
 
ENERGY:     434     20730.2618     20338.1515      5711.6080       169.3240        -337393.6858     23140.8435         0.0000         0.0000     44883.0384        -222420.4586       163.2722   -267303.4971   -222050.6268       163.2722          -2694.2975     -2227.7924    921491.4634     -2694.2975     -2227.7924
 
ENERGY:     435     20235.1451     20362.4004      5714.0025       170.8447        -336679.8599     23123.4591         0.0000         0.0000     44675.9218        -222398.0862       162.5187   -267074.0081   -222048.8791       162.5187          -2061.2105     -2179.7840    921491.4634     -2061.2105     -2179.7840
 
ENERGY:     436     19670.8680     20349.9985      5717.2369       173.0857        -336303.1563     23119.9161         0.0000         0.0000     44847.0319        -222425.0193       163.1412   -267272.0512   -222059.0831       163.1412          -1520.5263     -2145.0697    921491.4634     -1520.5263     -2145.0697
 
ENERGY:     437     19434.4980     20329.5165      5720.9919       175.9820        -336411.0981     23136.3283         0.0000         0.0000     45159.2223        -222454.5590       164.2768   -267613.7813   -222050.0197       164.2768          -1319.0240     -2134.4262    921491.4634     -1319.0240     -2134.4262
 
ENERGY:     438     19935.0884     20278.6264      5724.6910       179.3844        -336898.6992     23173.4516         0.0000         0.0000     45148.1253        -222459.3320       164.2365   -267607.4573   -222050.9593       164.2365          -1493.0149     -2145.0231    921491.4634     -1493.0149     -2145.0231
 
ENERGY:     439     21052.6903     20184.4551      5727.7955       183.0558        -337560.9176     23224.5970         0.0000         0.0000     44760.8412        -222427.4827       162.8276   -267188.3239   -222052.0927       162.8276          -1936.1429     -2169.8144    921491.4634     -1936.1429     -2169.8144
 
TIMING: 440  CPU: 20.275, 0.039489/step  Wall: 20.275, 0.039489/step, 0.000658149 hours remaining, 122.226562 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     440     22071.5721     20036.2665      5729.7551       186.7201        -338122.3624     23276.0433         0.0000         0.0000     44417.5669        -222404.4385       161.5789   -266822.0053   -222058.8066       161.5789          -2408.4540     -2197.9314    921491.4634     -2408.4540     -2197.9314
 
ENERGY:     441     22355.6070     19860.0670      5730.3510       190.1147        -338360.5693     23312.9556         0.0000         0.0000     44502.7134        -222408.7607       161.8886   -266911.4741   -222049.6321       161.8886          -2716.1201     -2221.5112    921491.4634     -2716.1201     -2221.5112
 
ENERGY:     442     21853.6675     19664.5495      5729.4873       192.9415        -338089.3932     23326.8581         0.0000         0.0000     44880.6810        -222441.2083       163.2636   -267321.8893   -222049.1953       163.2636          -2710.5807     -2229.0611    921491.4634     -2710.5807     -2229.0611
 
ENERGY:     443     21064.3320     19487.0701      5727.6179       194.9335        -337368.6517     23319.6839         0.0000         0.0000     45118.2181        -222456.7962       164.1277   -267575.0143   -222048.1596       164.1277          -2448.1732     -2220.3513    921491.4634     -2448.1732     -2220.3513
 
ENERGY:     444     20449.2848     19357.2488      5725.4105       195.8743        -336463.2781     23301.1658         0.0000         0.0000     44987.8578        -222446.4361       163.6535   -267434.2939   -222057.3540       163.6535          -2090.2183     -2206.4635    921491.4634     -2090.2183     -2206.4635
 
ENERGY:     445     20125.4995     19307.2157      5723.6519       195.6952        -335758.3772     23283.4268         0.0000         0.0000     44708.8409        -222414.0472       162.6385   -267122.8881   -222045.8853       162.6385          -1847.0202     -2201.7762    921491.4634     -1847.0202     -2201.7762
 
ENERGY:     446     19947.6253     19324.8541      5722.5433       194.3246        -335493.5022     23275.6480         0.0000         0.0000     44620.3902        -222408.1169       162.3167   -267028.5070   -222045.4974       162.3167          -1800.7957     -2216.8003    921491.4634     -1800.7957     -2216.8003
 
ENERGY:     447     19914.2192     19415.9712      5722.2107       191.8654        -335768.3667     23282.3528         0.0000         0.0000     44816.5951        -222425.1524       163.0305   -267241.7475   -222046.1835       163.0305          -1993.2816     -2253.0466    921491.4634     -1993.2816     -2253.0466
 
ENERGY:     448     20187.5152     19583.6329      5722.5762       188.5567        -336502.1668     23303.5017         0.0000         0.0000     45065.7629        -222450.6213       163.9369   -267516.3842   -222058.7489       163.9369          -2372.2101     -2303.8135    921491.4634     -2372.2101     -2303.8135
 
ENERGY:     449     20877.3665     19832.6590      5723.5709       184.8609        -337499.8719     23334.2139         0.0000         0.0000     45101.2459        -222445.9548       164.0659   -267547.2007   -222047.0523       164.0659          -2827.1780     -2356.1914    921491.4634     -2827.1780     -2356.1914
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     450     21754.5189     20108.1022      5724.4772       181.0911        -338418.5288     23364.2647         0.0000         0.0000     44854.3396        -222431.7351       163.1678   -267286.0747   -222048.3153       163.1678          -3116.7009     -2394.3793    921491.4634     -3116.7009     -2394.3793
 
ENERGY:     451     22355.6676     20357.7158      5724.7139       177.6530        -338951.1192     23381.4561         0.0000         0.0000     44542.6922        -222411.2207       162.0341   -266953.9129   -222048.1403       162.0341          -3074.2087     -2405.7007    921491.4634     -3074.2087     -2405.7007
 
ENERGY:     452     22246.2486     20536.0307      5723.8949       174.8872        -338926.2554     23377.7822         0.0000         0.0000     44452.9149        -222414.4970       161.7075   -266867.4119   -222058.9921       161.7075          -2659.9859     -2384.7673    921491.4634     -2659.9859     -2384.7673
 
ENERGY:     453     21399.8460     20641.1863      5722.2876       173.1362        -338392.1098     23354.2886         0.0000         0.0000     44683.7095        -222417.6556       162.5471   -267101.3651   -222043.1183       162.5471          -2048.4400     -2342.5842    921491.4634     -2048.4400     -2342.5842
 
ENERGY:     454     20248.2595     20654.2374      5720.2216       172.3646        -337566.3074     23320.4077         0.0000         0.0000     45008.1278        -222442.6887       163.7272   -267450.8164   -222041.2819       163.7272          -1453.4640     -2293.1822    921491.4634     -1453.4640     -2293.1822
 
ENERGY:     455     19486.7056     20584.8538      5718.4845       172.5176        -336789.8741     23290.1310         0.0000         0.0000     45086.4978        -222450.6838       164.0123   -267537.1816   -222040.3824       164.0123          -1151.9329     -2255.9484    921491.4634     -1151.9329     -2255.9484
 
ENERGY:     456     19493.2935     20440.8496      5717.7558       173.4253        -336349.1607     23274.7135         0.0000         0.0000     44811.3410        -222437.7818       163.0113   -267249.1229   -222054.6936       163.0113          -1305.4587     -2245.5799    921491.4634     -1305.4587     -2245.5799
 
ENERGY:     457     20047.4123     20252.1218      5718.5584       174.9244        -336395.1014     23277.6013         0.0000         0.0000     44521.7340        -222402.7493       161.9578   -266924.4833   -222048.9640       161.9578          -1906.4325     -2263.5411    921491.4634     -1906.4325     -2263.5411
 
ENERGY:     458     20585.7716     20019.4400      5720.7066       176.6082        -336834.3291     23294.5040         0.0000         0.0000     44632.6730        -222404.6258       162.3614   -267037.2988   -222050.7463       162.3614          -2684.7041     -2301.0465    921491.4634     -2684.7041     -2301.0465
 
ENERGY:     459     20903.4752     19785.1106      5724.0028       178.1985        -337467.5838     23318.5014         0.0000         0.0000     45113.8154        -222444.4801       164.1117   -267558.2954   -222052.7546       164.1117          -3350.6060     -2341.5786    921491.4634     -3350.6060     -2341.5786
 
TIMING: 460  CPU: 21.058, 0.0391505/step  Wall: 21.058, 0.0391505/step, 0.000435006 hours remaining, 122.242188 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     460     21262.6703     19598.0115      5728.0977       179.4910        -338013.5355     23341.6387         0.0000         0.0000     45423.7000        -222479.9262       165.2389   -267903.6262   -222064.0006       165.2389          -3669.8548     -2365.2295    921491.4634     -3669.8548     -2365.2295
 
ENERGY:     461     21862.9629     19507.1742      5732.5757       180.4333        -338250.7867     23355.2413         0.0000         0.0000     45154.4399        -222457.9595       164.2594   -267612.3994   -222057.3927       164.2594          -3556.1888     -2361.1551    921491.4634     -3556.1888     -2361.1551
 
ENERGY:     462     22264.2659     19487.8417      5736.4824       180.9532        -337987.8678     23350.9450         0.0000         0.0000     44559.7850        -222407.5945       162.0963   -266967.3796   -222056.1107       162.0963          -2954.8223     -2323.4000    921491.4634     -2954.8223     -2323.4000
 
ENERGY:     463     21821.1368     19513.9066      5738.9358       181.1161        -337283.1393     23326.7970         0.0000         0.0000     44313.3579        -222387.8891       161.1998   -266701.2470   -222053.9458       161.1998          -2012.3785     -2264.0248    921491.4634     -2012.3785     -2264.0248
 
ENERGY:     464     20535.1583     19559.9207      5739.2509       181.0096        -336388.3984     23291.0117         0.0000         0.0000     44653.9291        -222428.1181       162.4387   -267082.0472   -222057.9600       162.4387          -1050.8798     -2205.5223    921491.4634     -1050.8798     -2205.5223
 
ENERGY:     465     19322.7046     19631.8788      5737.2882       180.7152        -335700.0883     23259.5396         0.0000         0.0000     45094.4399        -222473.5220       164.0412   -267567.9619   -222052.2901       164.0412           -512.2785     -2174.3965    921491.4634      -512.2785     -2174.3965
 
ENERGY:     466     19088.3930     19708.3588      5733.2082       180.2800        -335442.7118     23244.8546         0.0000         0.0000     45020.6599        -222466.9573       163.7728   -267487.6172   -222052.3188       163.7728           -630.3666     -2182.7504    921491.4634      -630.3666     -2182.7504
 
ENERGY:     467     19841.7491     19783.1849      5727.6671       179.7743        -335719.9081     23249.2416         0.0000         0.0000     44523.5866        -222414.7045       161.9646   -266938.2911   -222053.5073       161.9646          -1393.6347     -2232.6472    921491.4634     -1393.6347     -2232.6472
 
ENERGY:     468     20761.7962     19845.5151      5721.5051       179.2757        -336450.6434     23265.6085         0.0000         0.0000     44291.6597        -222385.2831       161.1209   -266676.9428   -222055.6746       161.1209          -2508.6969     -2314.1510    921491.4634     -2508.6969     -2314.1510
 
ENERGY:     469     21236.2963     19910.2341      5715.6783       178.8474        -337457.3602     23284.1831         0.0000         0.0000     44720.3783        -222411.7428       162.6804   -267132.1211   -222045.2487       162.6804          -3596.7893     -2405.8088    921491.4634     -3596.7893     -2405.8088
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     470     21411.2396     19972.9414      5710.9450       178.5909        -338382.6499     23296.8386         0.0000         0.0000     45346.5316        -222465.5628       164.9582   -267812.0944   -222047.0576       164.9582          -4259.8336     -2477.7584    921491.4634     -4259.8336     -2477.7584
 
ENERGY:     471     21732.9681     20054.7560      5707.9589       178.5845        -338912.7620     23297.2636         0.0000         0.0000     45471.4278        -222469.8033       165.4126   -267941.2310   -222047.0458       165.4126          -4290.6722     -2504.3615    921491.4634     -4290.6722     -2504.3615
 
ENERGY:     472     22081.2950     20161.6622      5707.0061       178.8996        -338870.0480     23279.1782         0.0000         0.0000     45028.6739        -222433.3330       163.8019   -267462.0068   -222058.8470       163.8019          -3659.8349     -2479.9847    921491.4634     -3659.8349     -2479.9847
 
ENERGY:     473     21866.1170     20289.4922      5707.9823       179.6110        -338306.9945     23240.4266         0.0000         0.0000     44634.7151        -222388.6503       162.3688   -267023.3654   -222043.1158       162.3688          -2556.4493     -2408.2634    921491.4634     -2556.4493     -2408.2634
 
ENERGY:     474     20842.9116     20372.2879      5710.2153       180.7410        -337437.4575     23188.9020         0.0000         0.0000     44733.4264        -222408.9732       162.7279   -267142.3996   -222040.2742       162.7279          -1295.6343     -2316.3968    921491.4634     -1295.6343     -2316.3968
 
ENERGY:     475     19674.1695     20371.9808      5712.9884       182.2456        -336603.3590     23142.0147         0.0000         0.0000     45070.3628        -222449.5972       163.9536   -267519.9600   -222038.6287       163.9536           -344.6598     -2232.2864    921491.4634      -344.6598     -2232.2864
 
ENERGY:     476     19235.7887     20282.2395      5715.7707       184.0072        -336099.3850     23115.4595         0.0000         0.0000     45106.1650        -222459.9543       164.0838   -267566.1193   -222052.9836       164.0838            -92.4533     -2183.1651    921491.4634       -92.4533     -2183.1651
 
ENERGY:     477     19704.7454     20146.1645      5718.5016       185.9182        -336101.0314     23113.8895         0.0000         0.0000     44812.4095        -222419.4027       163.0152   -267231.8122   -222044.1081       163.0152           -667.5643     -2171.9173    921491.4634      -667.5643     -2171.9173
 
ENERGY:     478     20493.4963     19974.8953      5721.0309       187.7220        -336536.4732     23130.8254         0.0000         0.0000     44627.1310        -222401.3724       162.3412   -267028.5034   -222046.6504       162.3412          -1807.2143     -2198.8402    921491.4634     -1807.2143     -2198.8402
 
ENERGY:     479     21125.3353     19793.4639      5723.3363       189.2064        -337214.7231     23156.2379         0.0000         0.0000     44802.2410        -222424.9024       162.9782   -267227.1433   -222049.9384       162.9782          -3090.0251     -2246.9243    921491.4634     -3090.0251     -2246.9243
 
TIMING: 480  CPU: 21.8854, 0.0413717/step  Wall: 21.8854, 0.0413717/step, 0.000229843 hours remaining, 122.253906 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     480     21624.0874     19623.2018      5725.3188       190.1875        -337853.6647     23181.0461         0.0000         0.0000     45051.7171        -222458.1060       163.8858   -267509.8231   -222063.9716       163.8858          -4077.8817     -2291.5786    921491.4634     -4077.8817     -2291.5786
 
ENERGY:     481     22092.5408     19509.9945      5727.1036       190.6336        -338198.0463     23196.3194         0.0000         0.0000     45041.3155        -222440.1390       163.8479   -267481.4545   -222051.8118       163.8479          -4466.4169     -2305.7943    921491.4634     -4466.4169     -2305.7943
 
ENERGY:     482     22186.3518     19466.5946      5728.5049       190.3593        -338043.2267     23192.2551         0.0000         0.0000     44865.7943        -222413.3667       163.2094   -267279.1610   -222050.7194       163.2094          -4059.4037     -2278.1269    921491.4634     -4059.4037     -2278.1269
 
ENERGY:     483     21553.0713     19511.4734      5729.5744       189.3232        -337424.7672     23165.3867         0.0000         0.0000     44861.8163        -222414.1219       163.1950   -267275.9383   -222048.0458       163.1950          -2964.2058     -2216.4514    921491.4634     -2964.2058     -2216.4514
 
ENERGY:     484     20460.7715     19631.0923      5730.2545       187.5469        -336589.4473     23125.6670         0.0000         0.0000     45003.4907        -222450.6244       163.7103   -267454.1151   -222059.2260       163.7103          -1565.2455     -2143.2310    921491.4634     -1565.2455     -2143.2310
 
ENERGY:     485     19688.6430     19800.2040      5730.5331       185.2480        -335901.0082     23092.3854         0.0000         0.0000     44955.4252        -222448.5695       163.5355   -267403.9947   -222045.2058       163.5355           -422.0837     -2086.8600    921491.4634      -422.0837     -2086.8600
 
ENERGY:     486     19602.4372     19954.7346      5729.7266       182.4690        -335610.8715     23079.9415         0.0000         0.0000     44645.7482        -222415.8144       162.4090   -267061.5626   -222043.9732       162.4090             87.4216     -2070.0537    921491.4634        87.4216     -2070.0537
 
ENERGY:     487     19881.0247     20071.9542      5727.4408       179.4392        -335844.8482     23090.6415         0.0000         0.0000     44503.1901        -222391.1576       161.8904   -266894.3477   -222044.3385       161.8904           -192.1661     -2106.8527    921491.4634      -192.1661     -2106.8527
 
ENERGY:     488     20125.1874     20156.0894      5723.5492       176.4373        -336551.2942     23118.4586         0.0000         0.0000     44826.9111        -222424.6613       163.0680   -267251.5724   -222056.5495       163.0680          -1145.7750     -2194.6915    921491.4634     -1145.7750     -2194.6915
 
ENERGY:     489     20526.9169     20236.4406      5718.5790       173.8676        -337539.3768     23156.3610         0.0000         0.0000     45265.9509        -222461.2609       164.6651   -267727.2118   -222045.0214       164.6651          -2511.3041     -2316.7333    921491.4634     -2511.3041     -2316.7333
 
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     490     21410.8271     20292.9188      5712.8943       171.8475        -338457.3495     23196.1449         0.0000         0.0000     45213.3758        -222459.3410       164.4738   -267672.7169   -222047.8631       164.4738          -3823.5098     -2437.4577    921491.4634     -3823.5098     -2437.4577
 
ENERGY:     491     22430.5597     20312.1964      5707.3816       170.5442        -338983.6975     23225.7822         0.0000         0.0000     44732.7675        -222404.4659       162.7255   -267137.2335   -222048.9754       162.7255          -4629.7350     -2524.5964    921491.4634     -4629.7350     -2524.5964
 
ENERGY:     492     22613.0172     20289.7820      5702.9956       170.0245        -338936.5493     23232.4469         0.0000         0.0000     44541.8999        -222386.3833       162.0312   -266928.2832   -222059.7558       162.0312          -4606.9018     -2557.4716    921491.4634     -4606.9018     -2557.4716
 
ENERGY:     493     21558.2027     20260.8636      5700.7782       170.3238        -338357.0763     23213.8026         0.0000         0.0000     45033.4943        -222419.6112       163.8195   -267453.1055   -222046.0711       163.8195          -3796.4351     -2540.1409    921491.4634     -3796.4351     -2540.1409
 
ENERGY:     494     20068.2317     20225.1490      5700.9801       171.2230        -337453.0866     23182.8615         0.0000         0.0000     45621.9202        -222482.7211       165.9600   -268104.6413   -222043.3148       165.9600          -2500.8339     -2482.0744    921491.4634     -2500.8339     -2482.0744
 
ENERGY:     495     19383.0842     20186.9187      5703.5915       172.5452        -336565.8705     23159.2721         0.0000         0.0000     45483.8112        -222476.6476       165.4576   -267960.4588   -222041.0105       165.4576          -1249.6426     -2407.3340    921491.4634     -1249.6426     -2407.3340
 
ENERGY:     496     19722.3203     20130.6808      5708.0333       174.0969        -335997.4418     23154.1014         0.0000         0.0000     44699.2273        -222408.9817       162.6035   -267108.2090   -222048.3813       162.6035           -478.7657     -2343.4224    921491.4634      -478.7657     -2343.4224
 
ENERGY:     497     20212.5548     20059.8894      5713.4592       175.7277        -335951.4864     23166.2101         0.0000         0.0000     44260.7333        -222362.9119       161.0084   -266623.6452   -222042.3092       161.0084           -420.8977     -2316.7309    921491.4634      -420.8977     -2316.7309
 
ENERGY:     498     20181.9859     19957.0454      5718.5573       177.2638        -336365.5112     23189.2471         0.0000         0.0000     44727.9531        -222413.4586       162.7080   -267141.4117   -222044.0571       162.7080           -993.3267     -2331.5251    921491.4634      -993.3267     -2331.5251
 
ENERGY:     499     20158.1112     19847.6313      5722.4065       178.6393        -337057.3187     23219.1598         0.0000         0.0000     45438.9537        -222492.4169       165.2944   -267931.3706   -222046.4902       165.2944          -2020.7700     -2376.2106    921491.4634     -2020.7700     -2376.2106
 
Warning: Energy evaluation is expensive, increase outputEnergies to improve performance.
Info: Benchmark time: 48 CPUs 0.0391491 s/step 0.453114 days/ns 122.254 MB memory
TIMING: 500  CPU: 22.6367, 0.0375647/step  Wall: 22.6367, 0.0375647/step, 0 hours remaining, 122.253906 MB of memory in use.
ETITLE:      TS           BOND          ANGLE          DIHED          IMPRP               ELECT            VDW       BOUNDARY           MISC        KINETIC               TOTAL           TEMP      POTENTIAL         TOTAL3        TEMPAVG            PRESSURE      GPRESSURE         VOLUME       PRESSAVG      GPRESSAVG
 
ENERGY:     500     20974.9756     19756.5624      5724.4499       179.8301        -337740.3798     23251.0372         0.0000         0.0000     45358.7512        -222494.7734       165.0027   -267853.5246   -222060.4570       165.0027          -3197.5176     -2425.3471    921491.4634     -3197.5176     -2425.3471
 
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500
WRITING COORDINATES TO OUTPUT FILE AT STEP 500
The last position output (seq=-2) takes 0.002 seconds, 129.906 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 129.918 MB of memory in use
====================================================
 
WallClock: 27.463881  CPUTime: 27.463881  Memory: 129.917969 MB
End of program
/var/www/wiki/data/pages/howto/gpu_namd.txt · Last modified: 2014/03/19 11:48 by swyngaard