TABLE OF CONTENTS
::pwtk::runNEB
SYNOPSIS
proc ::pwtk::runNEB {args} {
USAGE
runNEB ?OPTIONS? INPUT ?OUTPUT? ?&?
Options are:
-bg
-append
-serial
-prefix PREFIX
-postfix POSTFIX
-exec EXECUTABLE
-outdir_clean
PURPOSE
Construct the neb.x input file from the input data and run the neb.x program.
OPTIONS
- -bg --- run calculation in background (synonymous with "&" as the last argument)
- -append --- treat the output file in append mode (default = overwrite)
- -serial --- run the 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
- -outdir_clean --- clean the outdir prior to running calculations
ARGUMENTS
- INPUT --- filename (or headname) to which the neb.x input file will be stored. The .in (.out) suffix will be added to headname for input (output) filename.
- OUTPUT --- (optional) filename to which the neb.x output will be stored
- & --- (optional) run calculation in background (synonymous with the -bg option)
SOURCE
variable RUNopt # handle treatrun treat_run_ {*}$args # clean outdir if requested run_outdir_clean_ # create the outdir & wfcdir outdir_create wfcdir_create ::pwtk::input_pushpop { # neb.x requires -inp input_handle set RUNopt(input_handle) -inp set result [eval {makeInputAndRun_ ::pwtk::nebi neb.x} $args] } return $result }