AMBER Archive (2009)

Subject: Re: [AMBER] RED Geometry Calculation Error

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Fri Jun 19 2009 - 14:19:00 CDT

Mike,

> When I tried to run the tutorial file and my own p2n file, I kept
> getting the same error.

You should 1st try the test cases provided in the R.E.D. tools distribution.

> Geometry optimization(s) is/are being computed for molecule 1 ... [FAILED}
> See the file(s) "JOB1-gam_m1-1.log"

Here, this means the optimization step did not finish correctly.
Check the JOB1-gam_m1-1.log file...

> I tried searching for the .log file and couldn't find it, checked
> all my links.

JOB1-gam_m1-1.log should be in the working directory with the RED code
& the P2N file.

If you do not find JOB1-gam_m1-1.log this might simply mean it was not
generated ;-)

> My "MAIN PROGRAM" is listed below from RED-vIII.2.pl is listed below.

If I look below, you use Cygwin. right ? I never used R.E.D. on cygwin.
We have only Linux machines in the lab.

R.E.D.-III.2 works now on MacOS as well thanks to T. Patko.

I would first run PC-GAMESS without R.E.D. to see if PC-GAMESS works:
Using the input "JOB1-gam_m1-1.inp" (generated by R.E.D.) do you get
the PC-GAMESS output JOB1-gam_m1-1.log ?

=> You might also decide to use R.E.D. setting
$OPT_Calc = "Off" & $MEPCHR_Calc = "On"
In this case, you have to provide the QM geometry optimization as
input for R.E.D. Its name has to be Mol_red1.log (or Mol_red$n.log of
$n molecules involved in the charge derivation).

regards, Francois

> $XRED = "Off"; # If XRED="ON", R.E.D. will be
> executed using the XRED graphical interface
>
> $NP = "1"; # Number of processor(s) used in
> parallel in QM calculations; useful only if XRED="OFF".
> $QMSOFT = "PC-GAMESS"; # "GAMESS-US", "PC-GAMESS", or
> "GAUSSIAN" (g03, g98 or g94) is used in QM calculations; useful only
> if XRED="OFF".
> # The
> latest Gaussian version detected is used...
> $DIR =
> "/cygdrive/c/Cygwin/mike/RED-III.2-Tools-Files/OUTPUTFILES";
> # Directory name where the final data will be stored; useful only
> if XRED="OFF".
>
> $OPT_Calc = "On"; # Geometry optimization will be
> carried out only if $OPT_Calc = "ON"; useful only if XRED="OFF".
> $MEPCHR_Calc = "On"; # MEP computation & charge fitting
> will be carried out if $MEPCHR_Calc = "ON"; useful only if XRED="OFF".
>
> $CHR_TYP = "RESP-A1"; # Charge derivation models:
> "RESP-A1, RESP-A2, RESP-C1, RESP-C2, ESP-A1, ESP-A2, ESP-C1,
> ESP-C2"; useful only if XRED="OFF".
> # -1- RESP-A1: HF/6-31G* Connolly
> surface algo., 2 stage RESP fit qwt=.0005/.001
> # -2- RESP-A2: HF/6-31G* Connolly
> surface algo., 1 stage RESP fit qwt=.01
> # -3- RESP-C1: HF/6-31G* CHELPG
> algo., 2 stage RESP fit qwt=.0005/.001
> # -4- RESP-C2: HF/6-31G* CHELPG
> algo., 1 stage RESP fit qwt=.01
> # -5- ESP-A1: HF/6-31G* Connolly
> surface algo., 1 stage RESP fit qwt=.0000
> # -6- ESP-A2: HF/STO-3G Connolly
> surface algo., 1 stage RESP fit qwt=.0000
> # -7- ESP-C1: HF/6-31G* CHELPG
> algo., 1 stage RESP fit qwt=.0000
> # -8- ESP-C2: HF/STO-3G CHELPG
> algo., 1 stage RESP fit qwt=.0000
> # -9- DEBUG: Do not use the DEBUG
> mode for generating correct charge values !!!
> # The DEBUG mode can be used to (i)
> quickly get an idea of "what is done", (ii) debug the source code &
> (iii) create new functionalities.

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