source/wham/wham_mpi_E0LL2Y.sh

   1 #!/bin/sh
   2 export POT=GB
   3 export PREFIX=$1
   4 #-----------------------------------------------------------------------------
   5 WHAM_BIN=/users2/adasko/unres4/unres4/bin/wham_ifort_MPI_GAB.exe
   6 #-----------------------------------------------------------------------------
   7 DD=/users2/adasko/unres4/unres4/PARAM
   8 export BONDPAR=$DD/bond_AM1.parm
   9 export THETPAR=$DD/theta_abinitio.parm
  10 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
  11 export TORPAR=$DD/torsion_631Gdp.parm
  12 export TORDPAR=$DD/torsion_double_631Gdp.parm
  13 export ELEPAR=$DD/electr_631Gdp.parm
  14 export SIDEPAR=$DD/scinter_$POT.parm
  15 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
  16 export SCPPAR=$DD/scp.parm
  17 export SCCORPAR=$DD/sccor_am1_pawel.dat
  18 export THETPARPDB=$DD/thetaml.5parm
  19 export ROTPARPDB=$DD/scgauss.parm
  20 export PATTERN=$DD/patterns.cart
  21 export CONTFUNC=GB
  22 export SIDEP=$DD/contact.3.parm
  23 export SCRATCHDIR=.
  24 #-----------------------------------------------------------------------------
  25 echo CTEST_FULL_OUTPUT
  26 mpiexec  -np $2 $WHAM_BIN
  27 ./wham_check.sh $1