Lillian Chong wrote:
Dear Gromacs Users,
When I run a steepest descent minimization with the parallel version
of mdrun in Gromacs 4, it runs to completion (all 1000 steps), but
does not exit. See below for the tail end of the log file (notice
there are not timings and the usual Gromacs quote at the end). The
serial version of the Gromacs 4 mdrun runs this minimization fine and
exits as it should. I did not have this issue with the Gromacs4rc3
parallel mdrun. Do you know what might be going wrong?
Which mpi version are you using?
I've attached the min.mdp and min.tpr files.
Best regards,
Lillian
====================
Tail end of log file:
Step Time Lambda
1000 1000.00000 0.00000
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
2.75995e+01 1.01358e+02 5.12660e+00 1.82811e+02 2.18810e+02
Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.
8.24670e+02 1.97157e+04 -9.79168e+02 -1.44989e+05 -1.75892e+04
Potential Pressure (bar)
-1.42482e+05 1.42736e+04
------------------------------------------------------------------------
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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