./transitionstate1 script output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)

Status: finished

set SaveWAVECAR 0
set SaveWAVEDER 0
set SaveOPTIC 0

	    proc listFiles {} {
		puts "\nFiles:"
		foreach file [lsort [glob -nocomplain *]] {
		    if {[catch {file mtime $file} T]} {
			set T "--- -- --:--:--"
		    } else {
			set T [clock format $T -format "%b %d %T"]
		    }
		    puts [format "%15d %s %s" [file size $file] $T $file]
		}
		puts ""
	    }
	    proc saveFiles {dir} {
		file mkdir $dir
		foreach file {INCAR POSCAR POTCAR KPOINTS WAVECAR CHGCAR} {
		    if {[file exists $file]} {
			file copy -force $file Initial/
		    }
		}
	    }
	set nsteps 1
	package require VASP-GPU 6.0
	    if {[catch {
		listFiles

		if {$nsteps > 1} {

		    for {set nstep 0} {$nstep <= $nsteps} {incr nstep} {
			file copy -force INCAR$nstep INCAR
			file copy -force mdlicense$nstep.txt mdlicense.txt
			puts "Starting VASP step $nstep at [clock format [clock seconds]]"
			::VASP::execute -out VASP.out
			after 100
			file rename -force VASP.out VASP$nstep.out
		    }
		    set fd [open VASP.out a]
		    for {set nstep 0} {$nstep <= $nsteps} {incr nstep} {
			if {[file exists VASP$nstep.out]} {
			    set fdnstep [open VASP$nstep.out r]
			    puts $fd [read $fdnstep]
			    close $fdnstep
			}
		    } 
		    close $fd

		} else {

		    puts "Starting VASP at [clock format [clock seconds]]"
		    ::VASP::execute -out VASP.out
		    after 100

		}

		file copy -force INCAR VASP_INCAR
		file rename -force OUTCAR VASP_OUTCAR
		file rename -force OSZICAR VASP_OSZICAR
		file rename -force EIGENVAL VASP_EIGENVAL
		file copy -force IBZKPT VASP_IBZKPT
		file copy -force KPOINTS VASP_KPOINTS
		file copy -force CONTCAR VASP_CONTCAR
		file copy -force CONTCAR POSCAR

		if {$SaveWAVECAR && [file exists WAVECAR] && [file size WAVECAR] > 0} {
		    package require Translate
		    WAVECARtoASCII WAVECAR VASP_WAVECAR.txt
		}
		catch {file delete -force WAVECAR}


		puts "Finished VASP! [clock format [clock seconds]]"
		listFiles
	    } msg]} {
		puts "Error executing VASP [clock format [clock seconds]]: $msg\n\n$::errorInfo"

		catch {file copy -force INCAR VASP_INCAR}
		catch {file rename -force OUTCAR VASP_OUTCAR}
		catch {file rename -force OSZICAR VASP_OSZICAR}
		catch {file rename -force EIGENVAL VASP_EIGENVAL}
		catch {file copy -force IBZKPT VASP_IBZKPT}
		catch {file copy -force KPOINTS VASP_KPOINTS}
		catch {file copy -force CONTCAR VASP_CONTCAR}
		
		global errorInfo
		puts ""
		puts $errorInfo
		listFiles
		return
	    }