#!/bin/sh

cat > mdgx.inp << EOF
 this is the "jac production nve" simulation from the Amber web site
 &files
  -p       prmtop7
  -c       inpcrd.equil
  -r       jac_mdgx
  -o       jac_mdgx
  -x       jac_mdgx
  -f       jac_mdgx
  -osf     .o
  -rsf     .x
  -xsf     .nc
  -fsf     .frc
 &end
 &cntrl
   DoSETTLE = 1,
   DoRATTLE = 1,
   irest=1,
   ntc=2, ntf=2, tol=0.000001, 
   nstlim=10000,
   ntpr=1000, ntwx=1000,
   dt=0.002, vlimit=10.0,
   cut=8.0,
   ntt=0, ioutfm=1,
 &end
 &ewald
  dsum_tol=0.000001,
 &end
EOF

../../bin/mpirun -np 2 ../../bin/mdgx.MPI -O -i mdgx.inp 

/bin/rm mdgx.inp jac_mdgx.x jac_mdgx.nc