[gmx-users] gmxtest failure on a phenom machine

Giovanni Settanni gsettanni at gmail.com
Wed Mar 26 17:09:21 CET 2008

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?

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