#!/bin/csh -f
#TEST-PROGRAM pmemd.cuda
#TEST-DESCRIP TO_BE_DEtermined
#TEST-PURPOSE regression, basic
#TEST-STATE   undocumented

#$1 = PREC_MODEL
#$2 = NETCDF

if( ! $?DO_PARALLEL ) then
  setenv DO_PARALLEL " "
  if( $?TESTsander ) then
      set sander = $TESTsander
  else
      set sander = ../../../bin/pmemd.cuda_$1
  endif
else
  if( $?TESTsander ) then
      set sander = $TESTsander
  else
      set sander = ../../../bin/pmemd.cuda_$1.MPI
  endif
endif

cat > mdin <<EOF
 Typical Production MD NVT
 &cntrl
   ntx=5, irest=1,
   ntc=2, ntf=2,
   nstlim=20,
   ntpr=1, ntwx=0,
   ntwr=40,
   dt=0.002, cut=8.,
   ntt=1, tautp=10.0,
   temp0=300.0,
   ntb=2, ntp=1,tautp=10.0,
   ioutfm=1,
 /
 &ewald
  nfft1=288, nfft2=128, nfft3=128,netfrc=0,
 /
EOF

set output = mdout.cellulose_npt

set output_save = $output.GPU_$1

touch dummy
$DO_PARALLEL $sander -O -o $output -r restrt -x mdcrd < dummy || goto error

#Use different dacdif tolerances based on precision model.
#This test is a pain because the pressure and virial are VERY
#sensitive to precision so we will use -8 and -5 respectively here.
if ( "$1" == "DPFP" ) then
  #7 sig figs
  ../../dacdif -r 1.0e-7 $output_save $output
else
  #5 sig figs
  ../../dacdif -r 1.0e-5 $output_save $output
endif

/bin/rm -f mdin logfile mdinfo dummy restrt mdcrd
exit(0)

error:
echo "  ${0}:  Program error"
exit(1)