The CPU-hrs matter. Hardware is testable, any OS not Windows. If a cluster is sitting around unloved, romance is in the air! Beowulf is good.
It calculates the handedness of chiral crystal lattice mass distribution with increasing radius. Run time grows as the unit cell population and (radius)^2. This supports two challenges of General Relativity versus teleparallel gravitation. GR has an unexamined loophole involving left and right hands. Try to get academics to think outside their own skulls! Numbers help.
http://www.mazepath.com/uncleal/qzsparse.png
Looks good, but it's not. Needs denser sampling
http://www.mazepath.com/uncleal/qzdense.png
250,000 CPU-hrs. 9 atoms/unit cell. Quartz is complete.
It's not noise, It's real variation. We went sparse at the end.
http://www.mazepath.com/uncleal/bzhdense.png
Benzil, 78 atoms/unit cell. 1300 CPU-hrs AMD Athon FX-55
Another 700 CPU-hrs in progress
Total run time in any radius interval can be calculated from three calibration points run in one CPU, 36 min 4 sec in the FX-55. No run time surprises. The code is debugged and documented. It ran quartz in a 16-Opteron cluster for 40 days. The serial version ran 6 weekends in a 168-Pentium cluster (to locate defective cores). C++ source code is locally compiled for the cluster that runs it, ditto MPI linking as you said.
Quartz is 90 days in $2 million equipment - difficult to arrange. Benzil is one week in two calorimeters - a cosmology group is starting to sniff. Benzil beyond 65,000 A radius and 107 trillion atoms in a single CPU - even in a very fast CPU - is not practical. We'd like 140,000 A radius and a quadrillion atoms, out to log(radius) = 5.15 on the graph. We suffer
"but what happens at larger radii?" Physicists want numbers.
Does it sound like fun? (Get permission. Weekends and holidays often lack users.)
__________________
Uncle Al
http://www.mazepath.com/uncleal/
(Toxic URL! Unsafe for children and most mammals)
http://www.mazepath.com/uncleal/lajos.htm#a2