# 新加坡gromacs_stmv_job_script
###### tags: `Gromacs`
### gromacs_intelmpi

#!/bin/bash
#PBS -N gromacs_stmv_intelmpi_normal
#PBS -q normal
#PBS -l select=16:ncpus=24:mpiprocs=24:ompthreads=2
#PBS -l walltime=24:00:00
#PBS -P 50000033
#PBS -j oe
#PBS -o pbsout_gromac_4nodes_24ncp_24mpi-2omp.txt

echo "start"
date
module load intel/19.0.0.117
export CC=mpiicc
export CXX=mpiicpc
export F77=mpiifort
export F90=mpiifort
export FC=mpiifort
export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/cmake/cmake320/bin:$PATH
export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/bin:$PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/lib64:$LD_LIBRARY_PATH
export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacswithintelcc/bin:$PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacswithintelcc/lib64:$LD_LIBRARY_PATH
which mpirun
mpirun --version
cd /home/users/industry/ai-hpc/apacsc19/scratch/gromacs/input/stmv/4nodes/run
time mpirun mdrun_mpi -v -s stmv.tpr -maxh 0.1 -resethway -nsteps 100000 -noconfout
date
echo "end"

medium
normal

#!/bin/bash
#PBS -N gromacs_stmv_test_normal
#PBS -q normal
#PBS -l select=16:ncpus=24:mpiprocs=24:ompthreads=2
#PBS -l walltime=24:00:00
#PBS -P 50000033
#PBS -j oe
#PBS -o pbsout_stmv_16nodes_24ncp_24mpi_2omp.txt

echo "start"
date
export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/hpcx/hpcx-v2.4.0-gcc-MLNX_OFED_LINUX-4.4-2.0.7.0-redhat6.10-x86_64/sources/openmpi/bin:$PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/hpcx/hpcx-v2.4.0-gcc-MLNX_OFED_LINUX-4.4-2.0.7.0-redhat6.10-x86_64/sources/openmpi/lib:$LD_LIBRARY_PATH
export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/bin:$PATH
export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/lib64:$PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gcc/lib64:$LD_LIBRARY_PATH
cd /home/users/industry/ai-hpc/apacsc19/scratch/gromacs/mkl/intel/oneapi/mkl/2021.3.0/env
source vars.sh
export PATH=/home/users/industry/ai-hpc/apacsc19/scratch/gromacs/gromacswithopenmpi/install/bin:$PATH
which mpirun
mpirun --version
cd /home/users/industry/ai-hpc/apacsc19/scratch/gromacs/inputtest/input/stmv/16nodes
time mpirun mdrun_mpi -v -s stmv.tpr -maxh 0.1 - resethway -nsteps 10000 -noconfout
date
echo "end"