Dear Shomesankar Bhunia,
> Sorry for late reply. Yes the geometry optimization output is not ok. I am
> not getting anything when i type
> egrep "ENERGY=|TOTAL ENERGY =|TERMINATED NORMALLY|EQUILIBRIUM GEOMETRY
> LOCATED" Mol_red1.log
>
> Its not a problem with RED-vIII.5 tools. I am working on GAMESS to solve
> the issue.
So you might have a problem of SCF convergence: search for:
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
do you get "DENSITY CONVERGED" just after?
or send your GAMESS output to my personal email address...
regards, Francois
> On Sun, Sep 9, 2012 at 2:02 AM, FyD <fyd.q4md-forcefieldtools.org> wrote:
>
>> Dear Shomesankar Bhunia,
>>
>> > i am trying to derive RESP charge of raloxifene (pdbid-1err). I have
>> > optimized the geometry of raloxifene using GAMESS with the input
>> generated
>> > from REd-vIII.5. tools.The GAMESS log file generated is of 88 MB in size.
>> > when i tried to derive RESP charges of this file with the corresponding
>> > .p2n file the terminal displays....
>> >
>> > ubuntu:~/RED-III.51-Tools-Files/working> perl RED-vIII.5.pl > ssb.log
>> > Use of uninitialized value $oksp in numeric eq (==) at RED-vIII.5.plline
>> > 331.
>> > Use of uninitialized value $okf1 in numeric eq (==) at RED-vIII.5.plline
>> > 335.
>> > Use of uninitialized value $okf1 in numeric ne (!=) at RED-vIII.5.plline
>> > 339.
>> > Use of uninitialized value $okf2 in numeric ne (!=) at RED-vIII.5.plline
>> > 339.
>> > Use of uninitialized value $ok3 in numeric eq (==) at RED-vIII.5.pl line
>> > 339.
>> > Use of uninitialized value $okr in numeric eq (==) at RED-vIII.5.pl line
>> > 342.
>>
>> oh oh the code is ugly here... This is because the geometry
>> optimization output (the file Mol_red1.log) is not recognized.
>> Are you in the $CHR_TYP = "DEBUG" mode?
>>
>> Do not use the DEBUG mode to generate your data.
>>
>> Are you sure the geometry optimization ended correctly?
>>
>> The log file must 1st end by "TERMINATED NORMALLY"
>> Then the minimum has to be found: "EQUILIBRIUM GEOMETRY LOCATED"
>>
>> To check if the geometry optimization output is correct execute:
>>
>> egrep "ENERGY=|TOTAL ENERGY =|TERMINATED NORMALLY|EQUILIBRIUM GEOMETRY
>> LOCATED" Mol_red1.log
>>
>> is "EQUILIBRIUM GEOMETRY LOCATED" found? My guess is it is not found.
>>
>> regards, Francois
>>
>>
>> > *while the log file of RED displays*
>> >
>> >
>> ===========================================================================
>> > ======================= Single molecule ===========================
>> > The molecule TITLE is "MOLECULE"
>> > The TOTAL CHARGE value of the molecule is "0"
>> > The SPIN MULTIPLICITY value of the molecule is "1"
>> >
>> >
>> ===========================================================================
>> >
>> > Unknown output detected !
>> > Invalid optimization OUTPUT !
>> >
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Received on Mon Sep 10 2012 - 22:30:03 PDT
