LAMMPS: Difference between revisions

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LAMMPS (view source)

Revision as of 20:00, 25 March 2022

740 bytes removed ,  2 years ago
update sample jobs to StdEnv/2020
m (Reverted edits by Rdickson (talk) to last revision by Stuekero)
Tag: Rollback
(update sample jobs to StdEnv/2020)
Line 146: Line 146:
#!/bin/bash
#!/bin/bash


<!--T:34-->
#SBATCH --ntasks=1
#SBATCH --ntasks=1
#SBATCH --mem-per-cpu=2500M     # memory; default unit is megabytes.
#SBATCH --mem-per-cpu=2500M
#SBATCH --time=0-00:30           # time (DD-HH:MM).
#SBATCH --time=0-00:30


<!--T:35-->
module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 lammps-omp/20210929
# Load the module:


<!--T:36-->
lmp < lammps.in > lammps_output.txt
module load nixpkgs/16.09  intel/2016.4  openmpi/2.1.1 lammps-omp/20170811
 
<!--T:37-->
echo "Starting run at: `date`"
 
<!--T:38-->
lmp_exec=lmp_icc_openmpi
lmp_input="lammps.in"
lmp_output="lammps_lj_output.txt"
 
<!--T:39-->
${lmp_exec} < ${lmp_input} > ${lmp_output}
 
<!--T:40-->
echo "Program finished with exit code $? at: `date`"
}}
}}
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Line 181: Line 164:
#!/bin/bash
#!/bin/bash


<!--T:42-->
#SBATCH --ntasks=4
#SBATCH --ntasks=4               # number of MPI processes.
#SBATCH --mem-per-cpu=2500M
#SBATCH --mem-per-cpu=2500M     # memory; default unit is megabytes.
#SBATCH --time=0-00:30  
#SBATCH --time=0-00:30           # time (DD-HH:MM).
 
<!--T:43-->
# Load the module:
 
<!--T:44-->
module load nixpkgs/16.09  intel/2016.4  openmpi/2.1.1 lammps-omp/20170811
 
<!--T:45-->
echo "Starting run at: `date`"
 
<!--T:46-->
lmp_exec=lmp_icc_openmpi
lmp_input="lammps.in"
lmp_output="lammps_lj_output.txt"


<!--T:47-->
module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 lammps-omp/20210929
srun ${lmp_exec} < ${lmp_input} > ${lmp_output}


<!--T:48-->
srun lmp < lammps.in > lammps_output.txt
echo "Program finished with exit code $? at: `date`"
}}
}}
</tab>
</tab>
Rdickson
Bureaucrats, cc_docs_admin, cc_staff
2,879

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