# do NPT simulation

# author: mengen

#

# usage: ./modar step9_equil_npt_more.inp nstep=1000000

#

fn="step9_equil_npt_more"

if(! -var nstep) {

  nstep=0

  echo -hs " no nstep specified"

  echo -hs "   $nstep steps will be"

  echo -hs "   which means only to build MD core"

  echo -hsn "   or tell it now:"

  n=gettext()

  if($n>0) nstep=$n

}

loadmds file="step8_equil_npt.mds"

loadrst file="step8_equil_npt.rst"

mdcp nprint=200 \

     trjfile="$fn.trj" frqtrj=500 trjfmt=movar \

     rstfile="$fn.rst" frqrst=10000 \

     enefile="$fn.ene" frqene=100 \

     resetstartstep=true

#load last coordinates and velocities

#save mds

savesetup file="$fn.mds"

if($nstep==0) {

  echo -hs "| MD core file $fn.mds packed successfully"

  echo -hs "| please do sampling run by command:"

  echo -hs "|    ./modar $fn.mds -nstep=1000000"

  echo -hs "| or submit to HPC with MPI paralleling:"

  echo -hs "|    mpirun -np ... ./modar_mpi $fn.mds -nstep=1000000 -o step9_0.log"

  echo -hs "| and further restarting run simply by command:"

  echo -hs "|    ./modar -restart $fn.mds $fn.rst -nstepmore=1000000 -o step9_1.log"

  quit

}

echo -hs "|  running $nstep steps product sampling"

echo -hs "|  output files will be:"

echo -hs "|    $fn.mds"

echo -hs "|    $fn.rst"

echo -hs "|    $fn.trj"

echo -hs "|    $fn.ene"

echo -hs "|  this may take a few hours, don't kill me"

runmd nstep=$nstep