[gmx-developers] Different risults on different platform

Pier Luigi Cristinziano cristinziano at unibas.it
Wed Nov 26 19:35:06 CET 2003

This mail is addressed to gromacs developers who wrote the program. I installed the 3-0-2 version on a Pentium IV cluster (4 PC) with Linux RedHat O.S., and the 3-0-2 version on an HP ES45 (4 alpha processors) with Thru64 O.S.. My simulations are on liquid crystals and I'm trying to locate the isotropic transition point. I get very different risults if I run the program starting from same point on both platform. To get this point I have to execute several run at decreasing or increasing temperature. The transition temperature on PC Linux cluster differs of 50 degree from that on HP ES45. Could You explain me why happens this and in any case which risults could I consider reliable? Do You tested the program on all the platform for which gromacs is installable?
Do You have some test case with output, so I could run it on my machines and compare the output?
                                                                                     Thank You 
                                                                        Dr. Pier Luigi Cristinziano
                                                                        Department of Chemistry
                                                                          University of Basilicata
                                                                               Potenza - ITALY 
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