I recently installed PGI workstation 6.1 and followed the directions on the PGI GAMESS page for tuning the GAMESS compile scripts for PGI 6.0 and amd-64. I copyed the PGI BLAS library to where the GAMESS lked script wanted it and compile completed. I ended up with the two exectuables ddikick.x and gamess.00.x that I was supposed to have.
BUT I got lost of errors with the runall test so just focused on exam01. The job gets to printing moments of inertia then dies with a segmentation fault. Output is below:
willsd@freesun:/usr/local/apps/gamess/gamess> ./rungms exam01
----- GAMESS execution script -----
This job is running on host freesun
under operating system Linux at Wed Jan 25 08:06:37 EST 2006
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda3 243080064 11847420 231232644 5% /
cp exam01.inp /usr/local/apps/gamess/gamess/willsd/exam01.F05
unset echo
setenv ERICFMT /usr/local/apps/gamess/gamess/ericfmt.dat
setenv EXTBAS /dev/null
setenv IRCDATA /usr/local/apps/gamess/gamess/scr/exam01.ircSNIP
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/usr/local/apps/gamess/gamess/gamess.00.x exam01****************************************************** * GAMESS VERSION = 22 NOV 2004 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ***************** AMD 64 BIT VERSION *****************SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG,
KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON,
MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB.ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI
ODENSE UNIVERSITY: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASEEXECUTION OF GAMESS BEGUN Wed Jan 25 08:06:38 2006
ECHO OF THE FIRST FEW INPUT CARDS -INPUT CARD>! EXAM01.
INPUT CARD>! 1-A-1 CH2 RHF geometry optimization using GAMESS.
INPUT CARD>!
INPUT CARD>! Although internal coordinates are used (COORD=ZMAT),
INPUT CARD>! the optimization is done in Cartesian space (NZVAR=0).
INPUT CARD>! This run uses a criterion (OPTTOL) on the gradient
INPUT CARD>! which is tighter than is normally used.
INPUT CARD>!
INPUT CARD>! This job tests the sp integral module, the RHF module,
INPUT CARD>! and the geometry optimization module.
INPUT CARD>!
INPUT CARD>! Using the default search METHOD=STANDARD,
INPUT CARD>! FINAL E= -37.2322678015, 8 iters, RMS grad= .0264308
INPUT CARD>! FINAL E= -37.2308175306, 7 iters, RMS grad= .0320881
INPUT CARD>! FINAL E= -37.2375723427, 7 iters, RMS grad= .0056557
INPUT CARD>! FINAL E= -37.2379944433, 6 iters, RMS grad= .0017901
INPUT CARD>! FINAL E= -37.2380387836, 8 iters, RMS grad= .0003391
INPUT CARD>! FINAL E= -37.2380397697, 6 iters, RMS grad= .0000030
INPUT CARD>!
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
INPUT CARD> $SYSTEM TIMLIM=2 MEMORY=100000 $END
INPUT CARD> $STATPT OPTTOL=1.0E-5 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>Methylene…1-A-1 state…RHF/STO-2G
INPUT CARD>Cnv 2
INPUT CARD>
INPUT CARD>C
INPUT CARD>H 1 rCH
INPUT CARD>H 1 rCH 2 aHCH
INPUT CARD>
INPUT CARD>rCH=1.09
INPUT CARD>aHCH=110.0
INPUT CARD> $END… DONE SETTING UP THE RUN …
100000 WORDS OF MEMORY AVAILABLEBASIS OPTIONS
GBASIS=STO IGAUSS= 2 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= FRUN TITLE
Methylene…1-A-1 state…RHF/STO-2G
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2YOUR FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.0900000
H 1 1.0900000 2 110.0000THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 0.675 IYY= 1.607 IZZ= 2.281
DDI Process 0: trapped a segmentation fault (SIGSEGV).
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit…
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
unset echo
----- accounting info -----
Wed Jan 25 08:06:39 EST 2006
Files used on the master node freesun were:
-rw-r–r-- 1 willsd users 1086 2006-01-25 08:06
/usr/local/apps/gamess/gamess/willsd/exam01.F05
-rw-r–r-- 1 willsd users 163680 2006-01-25 08:06
/usr/local/apps/gamess/gamess/willsd/exam01.F10
0.344u 0.108s 0:01.67 26.3% 0+0k 0+0io 0pf+0w
willsd@freesun:/usr/local/apps/gamess/gamess>
Has anyone built a working GAMESS on suse 10 with PGI 6.1 on an opteron box? Is this combination of hardware/software too new to have been tested? Anyone know how to diagnose this error and fix it?
I can supply other information (contents of .bashrc…) if needed…
Thanks,
Steve Williams