[gmx-users] Energy/temperature drifts in Gromacs 4.0 / inconsistencies with Gromacs 3.3.1

[David van der Spoel]

Pietro Amodeo wrote:
> ADDENDUM: I've just compiled Gromacs 3.3.3 on cluster NEW, with Intel
> compiler (see below). A simulation (still running) on system 2 with the
> paralled double-prec version shows preliminary results in line with
> gromacs 3.3.1 on cluster OLD, with no trace of abnormal oscillations and
> drifts in temperature or energy.

Please open a bugzilla and upload the different tpr files. If they 
indeed crash after short time it should be possible to see what is going on.
> 
>> 2) Cluster: NEW(Infiniband)
>>>    (CentOS 5)
>>>    kernel 2.6.18-53.el5
>>>    icc 10.1 (Build 20070913 Pack.ID: l_cc_p_10.1.008)
>>>    fftw 3.2.1
>>>    ofed131 - openmpi 1.2.6
> 
> Best,
> Pietro


-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se