TABLE OF CONTENTS
::pwtk::queue::runNEB
SYNOPSIS
proc ::pwtk::queue::runNEB {queueSystem head} {
PURPOSE
Run the neb.x program via queueSystem.
ARGUMENTS
- queueSystem -- name of batch queuing system (e.g. slurm, ll, lsf, ...)
- head -- rootname of the input file (for example the rootname of file.inp is file)
SOURCE
variable scriptBody set head [::pwtk::headname $head {.neb.in .neb.inp .in .inp}] ::pwtk::nebi_fprint $head.pp.in set script_ { \$PREFIX \$NEB \$POSTFIX -inp $head.neb.in > $head.neb.out } append scriptBody($queueSystem) "[subst -nocommands $script_]\n" }