source/cluster/scripts/cluster_wham_mpi_E0LL2Y.sh

   1 #!/bin/sh
   2 export POT=GB
   3 export INPUT=$1
   4 export INTIN=1L2Y_wham
   5 export OUTPUT=1L2Y_clust
   6 export PDB=CART
   7 export COORD=CX
   8 export PRINTCOOR=PRINT_PDB
   9 #-----------------------------------------------------------------------------
  10 CLUSTER_WHAM_BIN=/users2/adasko/unres4/unres4/bin/cluster_wham_ifort_MPI_GAB.exe
  11 #-----------------------------------------------------------------------------
  12 DD=/users2/adasko/unres4/unres4/PARAM
  13 export BONDPAR=$DD/bond_AM1.parm
  14 export THETPAR=$DD/theta_abinitio.parm
  15 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
  16 export TORPAR=$DD/torsion_631Gdp.parm
  17 export TORDPAR=$DD/torsion_double_631Gdp.parm
  18 export ELEPAR=$DD/electr_631Gdp.parm
  19 export SIDEPAR=$DD/scinter_$POT.parm
  20 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
  21 export SCPPAR=$DD/scp.parm
  22 export SCCORPAR=$DD/sccor_am1_pawel.dat
  23 export THETPARPDB=$DD/thetaml.5parm
  24 export ROTPARPDB=$DD/scgauss.parm
  25 export PATTERN=$DD/patterns.cart
  26 export CONTFUNC=GB
  27 export SIDEP=$DD/contact.3.parm
  28 export SCRATCHDIR=.
  29 #-----------------------------------------------------------------------------
  30 echo CTEST_FULL_OUTPUT
  31 mpiexec  -np $2 $CLUSTER_WHAM_BIN
  32 ./cluster_wham_check.sh $1