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--- howto:dlpoly [2014/07/17 09:07]
nmonama
+++ howto:dlpoly [2024/08/12 13:30] (current)
alopis
@@ Line 1: / Line 1: @@
-Please find below the scheduler script for dl_poly version 2:
+====DLPOLY job submission====
+There are different versions of DLPOLY currently installed on our system.
+These include DLPOLY 1.9 (also known as DLPOLY classic), DLPOLY 4.07 and DLPOLY 4.08.
+As such there are different scripts available on the login node for PBS job creation and submission.
+To run any or these scripts execute **qdlpoly_1.9**, **qdlpoly_2.20**, **qdlpoly_3.09**, **qdlpoly_4.07** or **qdlpoly_4.08** in the directory that has your input files for your job.
+Please ensure CONFIG, CONTROL and FIELD files are located in submission directory or no PBS will be generated.
-<code>
+**Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available:
-#!/bin/sh
-###These lines are for PBSpro
-#PBS -N nkwe.job
-#PBS -l select=2:ncpus=12:mpiprocs=12:jobtype=dell,place=free:group=nodetype:excl
-#PBS -l walltime=1:00:00
-#PBS -q workq
-#PBS -m be
-#PBS -o /lustre/SCRATCH5/users/nmonama/dlpoly-test/intelmpi/stdout
-#PBS -e /lustre/SCRATCH5/users/nmonama/dlpoly-test/intelmpi/stderr
-source /etc/profile.d/modules.sh
+  module load chpc/easy_scripts
-module add intel-XE/13.0
-cd $PBS_O_WORKDIR
-exe=/opt/gridware/applications/dlpoly/dlpoly_intel/DLPOLY_2.20.DELL.IMPI.X
-##### Running commands
-nproc=`cat $PBS_NODEFILE | wc -l`
-mpirun -np $nproc $exe
-</code>
+Examples of input required for these scripts are provided below.
+                    EXAMPLE1
+  Enter project name/shortname
+  CHEM0100
+  Enter job name
+  test
+  Enter number of nodes on which to run job
+  Enter total walltime (hour:minute)
+:00
+  Enter email address
+  testing@gmail.com
+  Generated pbs file for test
+  Do you wish to submit job to cluster (y/n)
+  y
+    EXAMPLE2 [PLEASE TAKE NOTE OF EMPTY SPACES]
+  Enter project name/shortname
+  CHEM0100
+  Enter job name
+  test
+  Enter number of nodes on which to run job
+  Enter total walltime (hour:minute)
+  Enter email address
+  testing@gmail.com
+  Generated pbs file for test
+  Do you wish to submit job to cluster (y/n)
+  y

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