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small fix
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simongravelle committed Sep 24, 2024
1 parent 34b37de commit 6e6c7de
Showing 1 changed file with 10 additions and 6 deletions.
16 changes: 10 additions & 6 deletions docs/source/lammps.rst
Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,10 @@ Create a bash (``.sh``) file with the following content:
#OAR --stderr log.err
#OAR --project tamtam
mpirun -np 4 /PATH-TO-LAMMPS/lmp_mpi -in input.lmp
# Path to the LAMMPS executable
lmp=/path/lmp_mpi
mpirun -np 4 ${lmp} -in input.lmp
where ``input.lmp`` is your LAMMPS input file, and there the project was assumed
to be `tamtam` (to adapt to your case). Here, 4 CPU cores are requested,
Expand All @@ -81,18 +84,19 @@ _______________________________

Assuming that one has the job submission script named *sub.sh* with name *lmp-myvariable-0*,
that launch a lammps input script named *input.lmp* by passing a variable
named *myvariable* into it. Additionally, here the job ID is used as an input for the random seed, allowing for example different initial configurations:
named *myvariable* into it. Additionally, here the job ID is used as an
input for the random seed, allowing for example different initial configurations:

.. code:: bash
#!/bin/bash
#OAR -n lmp-myvariable-0
#OAR -l /nodes=1/cpu=1/core=4,walltime=48:00:00
#OAR --stdout log-water.out
#OAR --stderr log-water.err
#OAR -l /nodes=1/cpu=1/core=4,walltime=12:00:00
#OAR --stdout log.out
#OAR --stderr log.err
#OAR --project tamtam
# Path to the LAMMPS MPI executable
# Path to the LAMMPS executable
lmp=/path/lmp_mpi
myvariable=0
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