VMD-L Mailing List

From: Soumya Lipsa Rath (soumyalipsabt_at_gmail.com)
Date: Thu Feb 18 2016 - 18:18:04 CST

Dear vmd users,

I am using the fftk toolkit to generate parameters for my molecule.
However, in the bond optimization step, when I run gaussian for frequency
calculation, the run stops abruptly after following lines

".................
1 vectors produced by pass 9 Test12= 4.83D-14 1.00D-09 XBig12= 5.94D-16
1.55D-09.
 InvSVY: IOpt=1 It= 1 EMax= 2.31D-14
 Solved reduced A of dimension 1114 with 153 vectors.
 End of Minotr F.D. properties file 721 does not exist.
 End of Minotr F.D. properties file 722 does not exist.
 End of Minotr F.D. properties file 788 does not exist.
 MDV= 12884901888.
 Form MO integral derivatives with frozen-active canonical formalism.
 Discarding MO integrals.
 Reordered first order wavefunction length = 4657669128
 In DefCFB: NBatch= 1 ICI=126 ICA=383 LFMax= 64
            Large arrays: LIAPS= 50010923592 LIARS= 5158297620 words."

After checking the previous queries from the gaussian mail list, I tried to
increase the memory space. But, again it terminates abruptly.

Assuming that there might be some problem in reading the checkpoint file, I
used the logfile from the optimized geometry and tried to run a frequency
calculation. It ran with normal termination of gaussian. When I use this
log file for bond optimization step in gaussian, again I get an error:

"can't use empty string as operand of "*"
can't use empty string as operand of "*"
    while executing
"expr {($kc)*$h1up*$h2up}"
    (procedure "::ForceFieldToolKit::BondAngleOpt::computePESqm" line 196)
    invoked from within
"::ForceFieldToolKit::BondAngleOpt::computePESqm $hessLogID"
    (procedure "::ForceFieldToolKit::BondAngleOpt::optimize" line 93)
    invoked from within
"::ForceFieldToolKit::BondAngleOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::baoptRunOpt" line 40)
    invoked from within
"::ForceFieldToolKit::gui::baoptRunOpt "
    invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt instate {pressed !disabled} {
.fftk_gui.hlf.nb.bondangleopt.runOpt state !pressed;
.fftk_gui.hlf.nb.bondangleopt...."
    (command bound to event)"

I have referred to the earlier vmd mail list
http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/24850.html and also
typed " proc ::QMtool::read_harmonic_frequencies { file } { return }" in
tkCon.

I am unable to figure out what might be the error, I would really
appreciate if someone could help me figure out the error.

Thanks,
Soumya 

--