Quoting Sergey Samsonov <sergeys.biotec.tu-dresden.de>:
> I've been trying again to use RED program (now my GAMESS works fine)
> and I faced the following error:
>
> * Selected QM Software *
> GAMESS
>
> * Software checking *
> rungms [ OK ]
> gamess.01.x [ OK ]
> ddikick.x [ OK ]
> resp [ OK ]
>
> Geometry optimization(s) is/are being computed for molecule 1 ... [ OK ]
> See the file "JOB1-gam_m1-1.log"
>
> MEP(s) is/are being computed for molecule 1 ... [ OK ]
> See the file(s) "JOB2-gam_m1-1-(X).log"
>
> The RESP-A1 charges are being derived for molecule 1 ... [ FAILED ]
> See the "output(1|2)_m1
For the "RESP-A1" charge model, R.E.D. checks if a charge value equals
to 0.000000. If yes, R.E.D. generates an error message (This test is
not applied in the case of the "RESP-C2" charge model for instance).
See your RESP output. You have 0.000000 everywhere: Something wrong here.
no. At.no. q(init) q(opt) ivary d(rstr)/dq
1 6 0.000000 0.000000 0 0.005000
2 1 0.000000 0.000000 0 0.000000
3 1 0.000000 0.000000 0 0.000000
4 1 0.000000 0.000000 0 0.000000
5 6 0.000000 0.000000 0 0.005000
6 1 0.000000 0.000000 0 0.000000
7 1 0.000000 0.000000 0 0.000000
8 1 0.000000 0.000000 0 0.000000
You use GAMESS: did you modify the "rungms" script as it is described
in the R.E.D.-II manual pages 7-8. It is written:
Remarks regarding the use of "GAMESS" with R.E.D.
- The "GAMESS" execution script, named "rungms", has been modified so
that "GAMESS" saves its MEP file(s) (''.dat'' or ''punch'' file) in
its scratch directory ("$SCR"). Thus, R.E.D. finds, and then converts
this/these file(s) into the "RESP" format [''espot'' file(s)]. See
"rungms", around lines 33 for the definition of the "GAMESS" scratch
directory, and around lines 73-80 for the
modification that has to be carried out:
# ''/QM_Disk/QM_SCR'' is an example of scratch directory (~ line 33)
set SCR=/QM_Disk/QM_SCR
# (A lot of disk space has to remain available for temporary QM files...)
# This is also the scratch directory used by "Gaussian"
# (See the ".cshrc" file provided just above)
# ~ lines 73-80
# file assignments.
# all binary files should be put on a node's local disk ($SCR directory),
# both ASCII punch files might be written by NFS to user's permanent disk
set echo
setenv EXTBAS /dev/null
setenv IRCDATA $SCR/$JOB.irc # important modification !!!
setenv INPUT $SCR/$JOB.F05 # important modification !!!
setenv PUNCH $SCR/$JOB.dat # important modification !!!
setenv AOINTS $SCR/$JOB.F08 # important modification !!!
regards, Francois
PS In case of problem, do a .tar.gz file of the working directory with
the files and error and send me your test problem to my personal email
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Received on Wed Jul 25 2007 - 06:07:15 PDT
