I am testing gromacs 3.3 with lam 7.1.1 on a phenom box with fedora core 8 (old code version of gromacs and lam needed to preserve homogeneity with the other older opteron boxes in a pc cluster). gmxtest (for 3.3.2) passes almost all tests when run on 1 to 3 cores (with -np 1-3 option) (failure on dec-wat and fe_test occurs always, even on the older boxes of the cluster). When I try to run the test using all 4 cores ( -np 4 option) a new failure appears on simple/rb1. Here is part of the checkpot.out
(...) comparing energy file reference_s.edr and ener.edr There are 31 terms in the energy files There are 4 terms to compare in the energy files Ryckaert-Bell. step 1: 0.025919, step 1: 6.57757 Potential step 1: 0.025919, step 1: 6.57757 Ryckaert-Bell. step 2: 0.0256805, step 2: 6.56619 Potential step 2: 0.0256805, step 2: 6.56619 (...) Any idea about the origin of this error? Thanks Gianni
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