TABLE OF CONTENTS
::pwtk::queue::rerunNEB
SYNOPSIS
proc ::pwtk::queue::rerunNEB {queueSystem head} {
PURPOSE
Rerun the neb.x program via queueSystem. The difference compared to runNEB is:
- the recover = .true.
- the output file should be appended, i.e. use >> redirection
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}] PATH { restart_mode = 'restart' } ::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" }