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LAMMPSLAMMPS is a large scale classical molecular dynamics code. Running on Franklin
There are two ways of running lammps on franklin, submitting a batch job, or running interactively in an interactive batch session.
#PBS -N myjob #PBS -q debug #PBS -l mppwidth=16 #PBS -l walltime=00:30:00 #PBS -j oe #PBS -V cd $PBS_O_WORKDIR module load lammps aprun -n 16 lmp_franklin < test.in % qsub test_lammps pbs 2) To request an interactive batch session, issue a command (eg., requesting 16 PEs): % qsub -I -V -q interactive -l mppwidth=16 % cd $PBS_O_WORKDIR % module load lammps % aprun -n 16 lmp_franklin < test.in Running on BassiAfter the module is loaded you can run lammps using % poe lmp_bassi -procs 16 -nodes 2 < test.in
#@ job_name = myjob #@ class = regular #@ job_type = parallel #@ node = 2 #@ tasks_per_node = 8 #@ network.MPI = sn_all,not_shared,us #@ wall_clock_limit = 2:00:00 #@ output = $(host).$(jobid).$(stepid).out #@ error = $(host).$(jobid).$(stepid).err #@ notification = complete #@ environment = COPY_ALL #@ queue module load lammps poe lmp_bassi < test.in exit Documentation and Help |
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Page last modified: Wed, 30 Jan 2008 09:00:52 GMT Page URL: http://www.nersc.gov/nusers/resources/software/apps/materials_science/lammps/ Web contact: webmaster@nersc.gov Computing questions: consult@nersc.gov Privacy and Security Notice |
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