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.
[email protected] [email protected] http://folding.bmc.uu.se
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