./src/run.tcl

::pwtk::runNEB

::pwtk::runNEB

SYNOPSIS

proc ::pwtk::runNEB {args} {

USAGE

runNEB [options] input ?output?

Options are:

     -append  
     -serial 
     -prefix
     -postfix
     -exec

PURPOSE

Construct the neb.x input file from the input data and run the neb.x program.

OPTIONS

-append == treat the output file in append mode (default = overwrite)
-serial == run the 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

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

SOURCE

    variable RUNopt
    
    # neb.x requires -inp input_handle
    set old_input_handle $RUNopt(input_handle)
    set RUNopt(input_handle) -inp

    # create the outdir & wfcdir
    
    if { [remote_mode_] } {
        # BEWARE:       
        # this will not work for -rfull when ***dir_prefix (*** = out
        # or wfc) is set differently in ~/.pwtk/pwtk.tcl on remote
        # host (filesystem) and it is not overwitten in the current
        # pwtk script, yet the script uses the ***dir_postfix. Such
        # unlucky cases are likely rare and in this case the creation
        # of outdir is relegated to neb.x)

        remote_execTclScript_ "file mkdir [outdir_query]; file mkdir [wfcdir_query]"
    } else {
        outdir_create
        wfcdir_create
    }
    
    eval {makeInputRun_ ::pwtk::nebi neb} $args
    
    set RUNopt(input_handle) $old_input_handle
}

TABLE OF CONTENTS

::pwtk::runNEB