AMBER Archive (2009)

Subject: [AMBER] RED Geometry Calculation Error

From: Brothers, Michael Charles (mcbroth_at_sandia.gov)
Date: Fri Jun 19 2009 - 13:52:37 CDT

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

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

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

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

Thanks for any help on this.

Regards,

Mike Brothers

$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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