SOF-7595: pbs job script for lammps calculation using gpu

Author: pranabdas

lammps/emin/job.gpu.pbs

@@ -0,0 +1,48 @@
+#!/bin/bash
+# ---------------------------------------------------------------- #
+#                                                                  #
+#  Example job submission script for Mat3ra.com platform           #
+#                                                                  #
+#  Shows resource manager directives for:                          #
+#                                                                  #
+#    1. the name of the job                (-N)                    #
+#    2. the number of nodes to be used     (-l nodes=)             #
+#    3. the number of processors per node  (-l ppn=)               #
+#    4. the walltime in dd:hh:mm:ss format (-l walltime=)          #
+#    5. queue                              (-q) D, OR, OF, SR, SF  #
+#    6. merging standard output and error  (-j oe)                 #
+#    7. email about job abort, begin, end  (-m abe)                #
+#    8. email address to use               (-M)                    #
+#                                                                  #
+#  For more info visit https://docs.mat3ra.com/jobs-cli/overview/  #
+# ---------------------------------------------------------------- #
+
+#PBS -N LAMMPS-GPU
+#PBS -j oe
+#PBS -l nodes=1
+#PBS -l ppn=8
+#PBS -l walltime=00:01:00:00
+#PBS -q GSF
+##PBS -m abe
+##PBS -M info@mat3ra.com
+#
+## Uncomment the line below and put a desired project name, e.g.:
+## "seminar-default" or "john-project"
+## NOTE: this is required when using organizational accounts.
+## more at https://docs.mat3ra.com/jobs-cli/batch-scripts/directives/.
+## The job will be charged to the corresponding project.
+## When commented out, the default project for user is assumed.
+##PBS -A <PROJECT_NAME_IN_ACCOUNTING_SYSTEM>
+
+# load module
+module load lammps/2024.08.29.2-i-2023.1-cuda-12.4
+
+# go to the job working directory
+cd $PBS_O_WORKDIR
+# `-sf gpu` flag selects number of GPUs automatically. It also appends `/gpu` to
+# all supported pair styles. To set number of GPUs explicitly, use `-pk gpu N`.
+# GPU acceleration can be manually set for a pair style in the input file:
+# - pair_style	lj/cut 2.5
+# + pair_style	lj/cut/gpu 2.5
+# logs are written to log.lammps, it can be specified with `-l output.log`
+mpirun -np $PBS_NP lmp -sf gpu -i in.min

lammps/emin/job.pbs

@@ -25,7 +25,7 @@
 #PBS -l walltime=00:00:10:00
 #PBS -q D
 #PBS -m abe
-#PBS -M info@mat3ra.com
+##PBS -M info@mat3ra.com
 #
 ## Uncomment the line below and put a desired project name, e.g.:
 ##      "seminar-default", or "john-projectname".