# gromacs_lignocellulose_job_script_slurm
###### tags: `Gromacs`

#!/bin/bash
# -----------------------------------
#SBATCH -p gp1d
#SBATCH -A ACD110038
#SBATCH --nodes=2
#SBATCH -J lignocellulose_test
#SBATCH --time=3:00:00
#SBATCH --exclusive
#SBATCH --nodelist=gn1104,gn1105
#SBATCH --gres=gpu:8,gpu:8
#SBATCH --cpus-per-task=32
#SBATCH -o lignocellulose_test.txt

#Operations
echo "start"
date
export LD_LIBRARY_PATH=/home/nckuhpclab03/libuv/uv/lib:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/home/nckuhpclab03/rhash/RHASH/lib:$LD_LIBRARY_PATH
cd /home/nckuhpclab03/src/intel/oneapi
source setvars.sh
cd /home/nckuhpclab03/mkl/intel/oneapi
source setvars.sh --force
cd /home/nckuhpclab03/hpcx/hpcx-v2.4.0-gcc-MLNX_OFED_LINUX-4.4-2.0.7.0-redhat7.5-x86_64/modulefiles
module use $PWD
module load hpcx-ompi
export OMPI_CC=~/src/intel/oneapi/compiler/2021.3.0/linux/bin/intel64/icc
export OMPI_CXX=~/src/intel/oneapi/compiler/2021.3.0/linux/bin/intel64/icpc
module load gcc9/9.3.1
module load cmake/3.15.4
export PATH=/home/nckuhpclab03/gromacs/gromacs_install/bin:$PATH
cd /home/nckuhpclab03/lignocellulose/test/run
which mpirun
time ~/hpcx/hpcx-v2.4.0-gcc-MLNX_OFED_LINUX-4.4-2.0.7.0-redhat7.5-x86_64/ompi/bin/mpirun -x LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/nckuhpclab03/mkl/intel/oneapi/mkl/2021.3.0/lib/intel64:/home/nckuhpclab03/src/intel/oneapi/compiler/2021.3.0/linux/compiler/lib/intel64 -np 64 mdrun_mpi -s /home/nckuhpclab03/lignocellulose/test/run/lignocellulose-rf.tpr -v -noconfout -maxh 0.1 -resethway -nsteps 100000
date
echo "end"