LAMMPS
Description : Having LAMMPS CPM + all the packages except vtk , compiled with intel 2018, cuda 10.0
Binaries Available:
CPU :
lmp_mpi_cpuHaswell GPU K40 :
lmp_mpi_gpu_k40Skylake GPU V100 :
lmp_mpi_gpu_v100
Use Module:
module load apps/lammps/intel/7Aug19Note:
Please read each comment carefully. Change project name,resources,input file name, queue, Input File Name etc. In case of GPU job the value after -pk gpu must be equal to ngpus value. Refer any of the below mentioned qsub statement as per the type of job you want to submit.
- Interactive Job Submission CPU Job
- Batch Job Submission
qsub -I -P cc -q standard -N LAMMPS_7AUG19 -lselect=1:ncpus=10 -lwalltime=00:30:00 -lsoftware=LAMMPS
After getting the resources:
module load apps/lammps/intel/7Aug19
mpirun -np $PBS_NTASKS lmp_mpi_cpu -in in.ljNVIDIA K40 GPU Job
qsub -I -P cc -q standard -N LAMMPS_7AUG19 -lselect=1:ncpus=10:ngpus=1:centos=haswell -lwalltime=00:30:00 -lsoftware=LAMMPS
After getting the resources:
module load apps/lammps/intel/7Aug19
mpirun -np $PBS_NTASKS lmp_mpi_gpu_k40 -sf gpu -pk gpu 1 -in in.ljNVIDIA V100 GPU Job
qsub -I -P cc -q standard -N LAMMPS_7AUG19 -lselect=1:ncpus=10:ngpus=1:centos=skylake -lwalltime=00:30:00 -lsoftware=LAMMPS
After getting the resources:
module load apps/lammps/intel/7Aug19
mpirun -np $PBS_NTASKS lmp_mpi_gpu_v100 -sf gpu -pk gpu 1 -in in.lj
Copy sample batch job submission script i.e lammpsSubmit.sh from /home/apps/skeleton/lammpsSubmit.sh
Submit job using :qsub lammpsSubmit.sh
------------- lammpsSubmit.sh ------------------------------------------- #!/bin/sh #PBS -N LAMMPS_7AUG19 ## Change Project Name,Queue,Resources,Walltime,Input File Name etc. #PBS -P cc #PBS -q standard #PBS -M $USER@iitd.ac.in #PBS -m bea ######################################### ## Refer any of the below mentioned select statemnt ## as per the type of job you want to submit ## Keep single # before PBS to consider it as command , ## more than one # before PBS considered as comment. ## any command/statement other than PBS starting with # is considered as comment. ## Please comment/uncomment the portion as per your requirement before submitting job ## CPU JOB #PBS -l select=1:ncpus=10 ## K40 GPU JOB ##PBS -lselect=1:ncpus=10:ngpus=1:centos=haswell ## V100 GPU JOB ##PBS -lselect=1:ncpus=10:ngpus=1:centos=skylake #PBS -l walltime=00:30:00 #PBS -l software=LAMMPS export OMP_NUM_THREADS=1 ## Environment echo "===============================" echo $PBS_JOBID cat $PBS_NODEFILE echo "===============================" cd $PBS_O_WORKDIR module purge module load apps/lammps/intel/7Aug19 ## CPU JOB mpirun -np $PBS_NTASKS lmp_mpi_cpu -in in.lj ## K40 GPU JOB #mpirun -np $PBS_NTASKS lmp_mpi_gpu_k40 -sf gpu -pk gpu 1 -in in.lj
Explanation :
-np #number of MPI processes
-in input_file_name #input file name