AMBER Archive (2005)

Subject: AMBER: RED-II failure to recognize GAMESS output

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Fri Sep 02 2005 - 15:47:07 CDT

Dear Amber members,

I have been using Red-II to determine RESP charges
for the NMeacetamide (NMA) example in RED-II manual
(p26). I used GAMESS to optimize coordinates for NMA.
I also used the following set-up in RED-II for the
optimization process.

$XRED = "Off";
$NP = "1";
$QMSOFT = "GAMESS";
$OPT_Calc = "On";
$MEPCHR_Calc = "On";
$CHR_TYP = "RESP";
$CHR_VAL = "0";
$MLT_VAL = "1";
$TITLE = "nacet";
$DIR = "~/dir";
$MOL_START = "~/dir/nacet.pdb";
$JOB_OPT = "~/dir/JOB1-gam1.log";

In principal, GAMESS minimized NMA and printed
out JOB1-gam1.irc and JOB1-gam1.dat files in gamess'
src directory.

Here are some words in ~/dir/JOB1-gam1.log file:

JOB1-gam1.log:
************************************
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
 COORDINATES OF ALL ATOMS ARE (ANGS)
   ATOM CHARGE X Y Z
 ----------------------------------------------------
 C 6.0 2.0074569211 1.0062470751 0.0000000000
 H 1.0 1.6249586848 -0.0033937275 0.0000000000
 H 1.0 1.6413208735 1.5288656361 0.8781704037
 H 1.0 1.6413208734 1.5288656362 -0.8781704038
 C 6.0 3.5222773671 0.9566272924 0.0000000000
 O 8.0 4.1288339649 -0.0788038913 0.0000000000
 N 7.0 4.1252034162 2.1701985420 0.0000000000
 H 1.0 3.5523591717 2.9823246679 0.0000000000
 C 6.0 5.5597011361 2.3455464160 0.0000000000
 H 1.0 6.0184115984 1.3701706433 0.0000000000
 H 1.0 5.8850779964 2.8876758549 -0.8816339325
 H 1.0 5.8850779964 2.8876758549 0.8816339325
 .....
 ..
 ..
 .
 
 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 454.256942 + 19.266071 = 473.523013
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----
Fri Sep 2 20:23:49 PDT 2005
...
.

***************************************

Although NMA was optimized by GAMESS,
RED-II gave me the following error message.

* Software checking *
rungms [ OK ]
gamess.01.x [ OK ]
ddikick.x [ OK ]
resp [ OK ]
The structure/conformation(s) is/are being optimized
[ FAILED ]
See the file "JOB1-gam1.log"
Press Enter to exit

I then re-ran RED-II this time by turning off
"OPT_calc"
option and using JOB1-gam1.log as input

$XRED = "Off";
$NP = "1";
$QMSOFT = "GAMESS";
$OPT_Calc = "Off";
$MEPCHR_Calc = "On";
$CHR_TYP = "RESP";
$CHR_VAL = "0";
$MLT_VAL = "1";
$TITLE = "nacet";
$DIR = "~/dir";
$MOL_START = "~/dir/nacet.pdb";
$JOB_OPT = "~/dir/JOB1-gam1.log";

This time, RED-II gave the following error
message :

* Selected QM Software *
GAMESS
* Selected optimization output *
GAMESS
 Invalid optimization OUTPUT !
 Press Enter to exit.

 
 Could anyone of you please let me know why
 RED-II does not recognize the GAMESS output
 (JOB1-gam1.log)?
 
 thanks,
 
 jenk.

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