PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

attached to my post please find the compressed input file.

You should run it, e.g.:

mpirun -np 4 /home/gran/pcgamess -r -f -p -i /home/gran/test1.inp -o /home/gran/test1.out -ex /home/gran -t /tmp/pcg

Here -t /tmp/pcg points to the scratch directory, while -ex /home/gran   points to the place where PC GAMESS runtime extensions (fastdiag.ex and pcgp2p.ex) reside. For more information, please consult with the description of the PC GAMESS command line options.

In the case mpich is not properly configured on your computer, you can always run parallel job manually. For example,

/home/gran/pcgamess -r -f -p -i /home/gran/test1.inp -o /home/gran/test1.out -ex /home/gran -t /tmp/pcg -p4pg /home/gran/pg4

will start four processes in parallel provided that the procgrp file "home/gran/pg4" contains the following line:

local 3


Best regards,
Alex Granovsky









On Tue Feb 5 '08, Tae-Yun Park wrote
------------------------------------
>Dear Dr. Granovsky:

>Many thanks for your prompt reply and kind help.

>Here are the information on the OS & the version of MPICH:

>Machine 1
>OS: AMD Phenom9500 under CentOS 5.1 (kernel2.6.24.9)

>Machine 2
>OS: Core2Qquad Q6600 under CentOS 5.0 (kernel2.6.22.9)

>MPICH version for both machines: 1.2.7p1

>>I can provide you by the input file and instructions on how to run it in parallel. However, the exact answer depends on the OS and MPI version you are using. Please provide more information on these.
>>

>Of course, I can always change & reinstall the OS and MPICH as recommended for better performance of PCGAMESS mpiruns.

>Thanks again,

>Sincerely,

>Tae-Yun Park

This message contains the 2 kb attachment [ test1.zip ] Benchmark 1 input file.