#!/bin/bash
cd /home/user/MD/TaskServer/Tasks/140.123.79.184-32000-task90040
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/LAMMPS7Jan22_GPU/Linux-x86_64:/home/user/MD/Linux-x86_64"
if [[ $(nvidia-smi --query-compute-apps=pid -i 1 --format=csv,noheader) ]]; then
     echo "device 1 is taken; using device 0"
     export CUDA_VISIBLE_DEVICES=0
     nvidia-smi -i 0 -q | grep "Product Name" 
else
     echo "device 1 is free; using device 1"
     export CUDA_VISIBLE_DEVICES=1
     nvidia-smi -i 1 -q | grep "Product Name" 
fi
/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun  -np 1 /home/user/MD/TaskServer/Tools/LAMMPS7Jan22_GPU/Linux-x86_64/LAMMPS -k on g 1 -sf kk -pk kokkos newton on neigh half -in input.dat