Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Sign in
Toggle navigation
Menu
Open sidebar
CNMS
CNMS_Computing_Resources
Commits
abdaaa99
Commit
abdaaa99
authored
Jan 02, 2020
by
Doak, Peter W
Browse files
work to get working lammps example
parent
8bcd2712
Changes
1
Hide whitespace changes
Inline
Side-by-side
CADES/LAMMPS/micelle/lammps_job.slurm
View file @
abdaaa99
#!/bin/bash
#PBS -S /bin/bash
#PBS -m be
#PBS -M youremail@ornl.gov
#PBS -N sample_job
#PBS -q batch
#PBS -l nodes=1:ppn=32:hw32
#PBS -l walltime=0:10:00
#PBS -l naccesspolicy=singlejob
#PBS -A cnms
#PBS -W group_list=cades-cnms
#PBS -l qos=std
#!/bin/bash -l
#SBATCH -J sample_job
#SBATCH -p batch
#SBATCH --nodes 2
#SBATCH --ntasks-per-node 32
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=100g
#SBATCH -A cnms
#SBATCH -t 00:30:00
module purge
module load
env
/cades-cnms
module load lammps/MIN-MEAM-30MAR18
export
OMP_NUM_THREADS
=
1
cd
$PBS_O_WORKDIR
echo
$SLURM_JOB_NODELIST
echo
$SLURM_NTASKS
#this can be useful to see from outside shells
cat
$PBS_NODEFILE
>
pbs_nodefile
HOSTFILE
=
"nodes.
$SLURM_JOB_ID
"
srun
-l
/bin/hostname |
sort
-n
|
awk
'{print $2}'
|
sed
-e
's/.ornl.gov//'
>
$HOSTFILE
module load
env
/cades-cnms
module load lammps/24OCT17
mpirun
-hostfile
$HOSTFILE
-v
--report-bindings
${
LAMMPS_MPI_FLAGS
}
$LAMMPS
-in
in
.micelle 2>&1
>
lammps_out
mpirun
-v
--report-bindings
${
LAMMPS_MPI_FLAGS
}
$LAMMPS
-in
in
.micelle 2>&1
>
lammps_out
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment