#!/bin/bash

mdrun=mdrun-gpu 

$mdrun -maxh 1 -resethway -noconfout -quiet \
  -device "OpenMM:platform=Cuda,memtest=off,check-combrule=no,deviceid=0,force-device=yes" \
  -deffnm md 1>/dev/null 2>md.err &

while true; do
stats=`ps auxf | grep mdrun-gpu | grep -v grep | awk '{printf("virt %10d\tres %10d\n", $5, $6)}'`
if [ -n "$stats" ]; then
  echo -e "[$(date +"%F %H:%M:%S")]  Memory usage: $stats"
else
  echo Process has finised. 
  exit 0
fi
sleep 10s
done