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.
> 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 -- Dr. Pietro Amodeo, Ph.D. Istituto di Chimica Biomolecolare del CNR Comprensorio "A. Olivetti", Edificio 70 Via Campi Flegrei 34 I-80078 Pozzuoli (Napoli) - Italy Phone +39-0818675072 Fax +39-0818041770 Email pamo...@icmib.na.cnr.it _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
