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

[Pietro Amodeo]

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    pamodeo at icmib.na.cnr.it