TABLE OF CONTENTS
::pwtk::rerunNEB
SYNOPSIS
proc ::pwtk::rerunNEB {args} {
USAGE
rerunNEB [options] input ?output?
OPTIONS
- -serial == run calculation in serial mode (default = parallel)
- -prefix == explicitly specify the prefix for parallel execution
- -postfix == explicitly specify the postfix for parallel execution
- -exec == 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
input_pushpop { PATH { restart_mode = 'restart' } eval {runNEB -append} $args } }