VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Fri Feb 26 2016 - 11:58:10 CST

Soumya,

When you perform the frequency calculation that completes, are you using the route section that is defined in the “Calc. Bonded” tab or is it a customized route? My guess is that in the case of the latter, the log file is missing something that is critical to the parser.

Regards,
Christopher Mayne


On Feb 18, 2016, at 6:18 PM, Soumya Lipsa Rath <soumyalipsabt_at_gmail.com<mailto:soumyalipsabt_at_gmail.com>> wrote:

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=mqA0OI-jde8MmUlYkYbDgVfF5gGgxYm-nGY8aVvWKYU&s=ffXS0v0twhsNLKjkgzDZu4hk5tJCTtr6CHW56mVXmDY&e=> 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

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