Subject: QM/MM ( Gamess/TINKER ) help

From: antonio luiz oliveira de noronha <[email-masked]>
Date: Fri, 3 May 2002 16:02:26 -0300 (BSC)

Dear CCL friends

I had some error messages when running the tests for the GAMESS/TINKER
QM/MM. Any of you had ever get this error messages and was able to figure
out how to deal with then??

These calculations are the ones that came in the tinker.tar.gz file as
tests to chech the execution of the program. I'm using a SP2 machine and
the program was compiled to use in parallel.

When unsing the IMOMM I get this one

 --- ENCODED Z MATRIX ---
 COORD  TYPE   I   J   K   L   M   N
.
.
.
 EIGENVECTOR ROUTINE EINVIT DID NOT CONVERGE FOR VECTOR    7.  NORM =
1.71E-14 PERFORMANCE INDEX =  2.93E
+12
 (AN ERROR HALT WILL OCCUR IF THE PI IS GREATER THAN 100)
 EIGENVECTOR ROUTINE EINVIT DID NOT CONVERGE FOR VECTOR  102.  NORM =
2.41E-14 PERFORMANCE INDEX =  2.07E
+12
 (AN ERROR HALT WILL OCCUR IF THE PI IS GREATER THAN 100)
 EINVIT HAS FAILED TO CONVERGE FOR VECTOR  102
 NORMALIZATION ERROR IN -ZMTSYM- FOR VECTOR J =    13
 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 12:53:15 CST  3-MAY-2002
 ON NODE 0, STEP CPU TIME =     2.67 TOTAL CPU TIME =        2.8 (     .0
MIN)
 TOTAL WALL CLOCK TIME=        6.0 SECONDS, CPU UTILIZATION IS  46.00%

And for the SIMOMM I get this

 ---- QMMM procedure is ON ----

 ***** CURRENT QMMM IMPLEMENTATION REQUIRES DLC COO   RDINATES *****

 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 11:42:28 CST  3-MAY-2002
 ON NODE 0, STEP CPU TIME =      .02 TOTAL CPU TIME =         .3 (     .0
MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%
 *** ERROR TERMINATION *** IN COMPUTE PROCESS     0

DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)=       1 MWORDS.
FIRST DATA SERVER'S MAXIMUM MEMORY=            -1 WORDS, CPU=      .2
SECONDS.

Thank you for your help

|                                                                      |
|Antonio Luiz Oliveira de Noronha   -   [email-masked]    |
|EEPEMM - Eletronic Spectra and Electromagnetic Properties of Molecules|
|Theoretical Physical Chemistry                                        |
|Chemistry Departament - DQ                                            |
|UFMG - Federal University of Minas Gerais - Brazil                    |
|Av. Antonio Carlos, 6627 - Campus Pampulha                            |
|CEP 31270-901 - Belo Horizonte - MG - Brazil                          |
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