drd/scripts/run-splash2-water-input

   1 #!/bin/bash
   2
   3 ## Generate input for water-n2 and water-sp. Argument $1 is the number of
   4 #  processors.
   5
   6 #  File format:
   7 #  TSTEP NMOL NSTEP NORDER
   8 #  NSAVE NRST NPRINT NFMC
   9 #  NumProcs CUTOFF
  10
  11 cat <<EOF
  12   1.5e-16   512  3   6
  13 -1      3000     3  0
  14 ${1} 6.212752
  15 EOF