#!/bin/sh
#TEST-PROGRAM sander, pmemd
#TEST-DESCRIP microcanonical ensemble, periodic boundaries, shake, water
#TEST-PURPOSE regression, basic, pedagogical
#TEST-STATE   ok

. ../program_error.sh

sander="../../bin/sander"
if [ ! -z $TESTsander ]; then
   sander=$TESTsander
fi

cat > gbin <<EOF
 short md, nve ensemble
 &cntrl
   ntx=5, irest=1,
   ntc=2, ntf=2, tol=0.0000001, 
   nstlim=5, ntt=0, 
   ntpr=1, ntwr=10000,
   dt=0.001, ntwf=1, ioutfm=1,
 /
 &ewald
   nfft1=50, nfft2=50, nfft3=50,
 /
EOF

$DO_PARALLEL $sander -O -i gbin -c eq1.x -o mdout.pure_wat2 || error

if [ `basename $sander` = "pmemd.mic_offload.MPI" ]; then
../dacdif -r 1.0e-8  mdout.pure_wat2.save mdout.pure_wat2
else
../dacdif mdout.pure_wat2.save mdout.pure_wat2
fi
# Check the NetCDF forces with ncdump
if [ ! -x $AMBERHOME/bin/ncdump ]; then
   ncdump=`which ncdump`
   if [ ! -x $ncdump ]; then
      echo "Cannot compare mdfrc without ncdump!"
      exit 0
   fi
else
   ncdump=$AMBERHOME/bin/ncdump
fi

$ncdump mdfrc | sed -e 's/,/ /g' -e 's/sander//g' -e 's/pmemd//g' > mdfrc_cmp

if [ `basename $sander` = "pmemd.mic_offload.MPI" ]; then
../dacdif -r 1.0e-1 mdfrc_cmp.save mdfrc_cmp
else
../dacdif -r 1e-5 mdfrc_cmp.save mdfrc_cmp
fi

/bin/rm -f gbin restrt mdinfo mdfrc