Subject: GAMESOL, IRIX6.5, mips4, MPI

From: Jeremy Greenwood <[email-masked]>
Date: Mon, 12 Mar 2001 16:43:51 +0100

Dear CCL, and specifically Gamesol users,

I'd like to hear from people who have successfully compiled
a mips4/64 bit Gamesol-v3.0 version for Irix6.5

I have built a working executable, 
(Irix6.5.10, Octane, 2 195 MHZ IP30 Processors
CPU: MIPS R10000 Processor Chip Revision: 2.7)
based on the recommended 'July 11, 2000' version of GAMESS, and
using the DDI/System V shared memory, MPI and array installations,
plus GAMESS patches supplied by SGI for the closest date:
http://www.sgi.com/chembio/resources/gamess_us/25oct2000.html
(I failed to build a working 64 bit executable without these patches.)

The GAMESS tests all pass, but three of the Gamesol test series bomb,

Input.sysv/test1.08.out: *** ERROR TERMINATION ***
Input.sysv/test1.18.out: *** ERROR TERMINATION ***
Input.sysv/test13a.out: *** ERROR TERMINATION ***

all during the same routine:

 EIGENVECTOR ROUTINE EINVIT DID NOT CONVERGE FOR VECTOR   34.  NORM =  4.73E-16 PERFORMANCE INDEX =  1.07E+13
 (AN ERROR HALT WILL OCCUR IF THE PI IS GREATER THAN 100)
 EINVIT HAS FAILED TO CONVERGE FOR VECTOR   34
 UNABLE TO DIAGONALIZE IN COPROJ
 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT Fri Mar  9 05:14:05 2001

A mips2/32 bit version on the same machine doesn't suffer these errors, 
and gives results that are almost identical to the supplied test outputs,
which were run on an Origin2 (though these output files say 'IRIX64')

Hope someone has been down this path before and can suggest a fix...

Jeremy
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Jeremy Greenwood                                 [email-masked]
Department of Medicinal Chemistry                      bh +45 35306117
Royal Danish School of Pharmacy                        fx +45 35306040
Universitetsparken 2, DK-2100 Copenhagen, Denmark      ah +45 32598030
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