TABLE OF CONTENTS
::pwtk::rerunNEB
SYNOPSIS
proc ::pwtk::rerunNEB {args} {
USAGE
rerunNEB ?OPTIONS? INPUT ?OUTPUT? ?&?
OPTIONS
- -bg --- run calculation in background (synonymous with "&" as the last argument)
- -serial --- run calculation in serial mode (default = parallel)
- -prefix PREFIX --- explicitly specify the prefix for parallel execution
- -postfix POSTFIX --- explicitly specify the postfix for parallel execution
- -exec EXECUTABLE --- explicitly specify the neb.x executable
PURPOSE
Construct the ph.x input file from the input data and run the ph.x program in restart mode. The output-file will be treated in append mode, whereas the rest is the same as for the ::pwtk::runNEB routine.
SOURCE
# handle treatrun treat_run_ {*}$args input_pushpop { PATH { restart_mode = 'restart' } # take care of plugins restart plugins_restart_ neb.x #ENVIRON { # environ_restart = .true. #} # remove the outdir_clean option from $args as it prevents true restart remove_the_outdir_clean_option_ set result [eval {runNEB -append} $args] } return $result }