PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

> I'm running PC GAMESS 7.0.7 (MPICH Pentium4 version, dynamically linked) on RedHat 9.0 system. Some runs are OK, but sometimes PC GAMESS executable goes into idle state, without any error messages.

please provide us by the the following additional information:

1. Does this happen with serial runs as well, or is only specific to parallel ones?

2. Provide us by the sample of the exact input file causing problems.

3. What is the kernel version of your Linux boxes? Does it support nptl? Are you using any multithreaded features of the PC GAMESS (async I/O, mklnp, etc...)?

4. Does the update to updated PC GAMESS v. 7.0.7 solve your problems?

Note that fastdiag.ex and pcgp2p.ex libraries from older PC GAMESS distributions are not compatible with the PC GAMESS version you are using. You must use the versions of these files from pcg707 package.

Some Linux kernels contains buggy nptl implementations. In this case, if you have linuxthreads versions of libraries in /lib/i686, try to use them via LD_LIBRARY_PATH variable.

Best regards,
Alex




>roman@t28 /tmp/condor/dir_23861$ tail *.log
> CPU        TIME:   STEP =      0.00 ,  TOTAL =        4.5 SECONDS (    0.1 MIN)
> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        4.5 SECONDS (    0.1 MIN)
> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     100.00%

> DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=F

>                                                                              NONZERO    BLOCKS
> ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
>          * * *   INITIATING DIIS PROCEDURE   * * *
>   1  0  0    -7.271573315    -7.271573315   0.974785933   0.044630982             -1 387111604
>roman@t28 /tmp/condor/dir_23861$ ps xuww |grep pgamess
>roman    23867 10.8  8.1 1018144 82624 ?     SN   20:53   8:01 pgamess -p -i /tmp/condor/dir_23861/kamal68-cliw1-bs2.inp -o /tmp/condor/dir_23861/kamal68-cliw1-bs2.log -ex /usr/local/appls/pcgms/p4p -t /tmp/condor/dir_23861/RUN -b /usr/local/appls/pcgms/p4p
>roman    23950  0.0  0.0  3572  628 pts/0    S    22:07   0:00 grep pgamess

> Thanks for your help.
>   Roman.

>