The PC GAMESS input and output
of geometry optimization run of fullerene C60 using
our new canonical MP2 gradient code on Windows 2008 Server/CCP 2.0 cluster.
The hardware used was exactly the same as described on this page.
Each compute node has only one physical disk per four CPU cores
(i.e., four PC GAMESS instances) thus seriously degrading IO performance,
reducing CPU usage and increasing wall clock time. Having four physical HDDs
per node would halve execution time.
The PC GAMESS input and output files
for really large MP4(full) job (more than 7*1015 double precision floating
point operations). The average performance of the PC GAMESS was higher than 60%
of the theoretical maximum performance of the four-cpu computer system used for calculations. We are grateful
to Dr. Kalju Kahn for providing us by this example.