Hi all, This morning the gpu cluster that I'm using had some troubles with the network connection between nodes that deny access to the storage. Now, the simulations are still running and it seems that during the "shut down" mdrun wrote a lot of checkpoints and restarted the simulation once the communication was restored.
Do you think that I will have distortions or errors in the final results? this is a portion of the log file: ---------------- BEGIN LOG ---------------- ... DD step 46809999 vol min/aver 0.851 load imb.: force 18.2% Step Time Lambda 46810000 93620.00000 0.00000 Energies (kJ/mol) Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 3.29220e+04 3.94888e+04 2.06055e+03 1.69577e+04 1.50705e+05 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 3.28228e+05 -2.51293e+04 -3.04153e+06 8.44070e+03 -2.48786e+06 Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar) 4.98840e+05 -1.98902e+06 3.10237e+02 -2.13738e+02 -4.80807e+01 Constr. rmsd 2.76295e-05 Writing checkpoint, step 46813920 at Tue Jul 23 02:45:44 2013 Writing checkpoint, step 46813960 at Tue Jul 23 09:48:22 2013 Writing checkpoint, step 46814000 at Tue Jul 23 09:48:23 2013 Writing checkpoint, step 46814040 at Tue Jul 23 09:48:24 2013 Writing checkpoint, step 46814080 at Tue Jul 23 09:48:25 2013 ... Writing checkpoint, step 46814960 at Tue Jul 23 09:48:44 2013 DD step 46814999 vol min/aver 0.865 load imb.: force 26.2% Step Time Lambda 46815000 93630.00000 0.00000 Writing checkpoint, step 46815000 at Tue Jul 23 09:48:45 2013 Energies (kJ/mol) Angle Proper Dih. Improper Dih. LJ-14 Coulomb-14 3.28615e+04 3.93530e+04 1.99727e+03 1.70754e+04 1.51152e+05 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 3.30108e+05 -2.51173e+04 -3.04119e+06 8.48412e+03 -2.48528e+06 Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar) 4.97562e+05 -1.98772e+06 3.09443e+02 -2.13533e+02 3.68992e+01 Constr. rmsd 2.70999e-05 Writing checkpoint, step 46815040 at Tue Jul 23 09:48:46 2013 ---------------- END LOG ---------------- thank you for your help cheers, Fra -- Francesco Carbone PhD student Institute of Structural and Molecular Biology UCL, London fra.carbone...@ucl.ac.uk -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists