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--- howto:quantum_espresso [2015/06/19 10:25]
ischeepers created
+++ howto:quantum_espresso [2024/08/12 17:12] (current)
alopis
@@ Line 1: / Line 1: @@
-===== Example: Quantum Espresso =====
+====QUANTUM ESPRESSO job submission====
+Please see this info regarding  [[ howto:quantum_espresso_checkpointing_restarting]] in order to allow your job to continue if it runs out of walltime or fails.
-<code>
+Execute **qesp_6.3.0** or **qesp_6.4.0** **qesp_6.4.1**  **qesp_6.4.1_gnu** **qesp_6.5_gnu** or **qesp_6.6** on the login node and follow the prompts.
-#!/bin/sh
-###These lines are for PBSpro
-#PBS -N QEspresso
-#PBS -l select=2:ncpus=8:mpiprocs=8:jobtype=nehalem
-#PBS -l walltime=24:00:00
-#PBS -q workq
-#PBS -m be
-#PBS -o stdout
-#PBS -e stderr
-##### Environment Settings
-source /etc/profile.d/modules.sh
-module add intel-XE/13.0
-module add QEspresso/5.0.2
-##### Running commands
-NP=`cat $PBS_NODEFILE | wc -l`
-cd $PBS_O_WORKDIR
-mpirun -f $PBS_NODEFILE -r ssh -ib -env I_MPI_DEBUG 2 -np $NP pw.x -npool 3  -inp inputfile.inp
-</code>
+**Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the East Scripts should be visible and available:
+  module load chpc/easy_scripts
+This script handles PBS setup and submission.
+Sets up the mpi environment variables allowing you to run over multiple processors and nodes.
+Should you wish to run something other than PW or CP simulations generate the script and type n when it comes time to submit. You can then edit the generated script to run which ever Quantum Espresso code you wish to use and then submit your job.
+Examples of input required to get script to work are provided below.
+                   EXAMPLE1
+   Enter project name/shortname
+   CHEM0100
+   Enter input file (with .in extension)
+   test.in
+   What do you wish to run PW or CP
+   PW
+   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 input file (with .in extension)
+   test.in
+   What do you wish to run PW or CP
+   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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