Hi Léo, please keep Gromacs-related issues on the Gromacs-users mailing list. This will give others with similar problems the possibility to profit from already answered questions by searching this list. Also, please choose a descriptive subject (I have done that for you). Thank you!
The message you see > DD step 543999 vol min/aver 0.331 load imb.: force 76.6% pme mesh/force > 0.909 is just meant for your information, meaning that the PME mesh processors finish their calculation earlier than the short-range Coulomb force processors. To balance that optimally, please use the g_tune_pme tool that is provided since version 4.5. If you need this tool for 4.0, look here: http://www.mpibpc.mpg.de/home/grubmueller/projects/MethodAdvancements/Gromacs/ The DD info message is however no reason for mdrun to stop. So there must be another problem here. Can you find an error message in any of the output files? Best, Carsten On Sep 21, 2010, at 8:01 PM, Léo Degrève wrote: > > Prof. Kutzner, > I found papers and other materials that you have published on the efficient > use of pme with the gromacs software. > I have a problem that maybe you can help me, if you wish, to solve since I > didn’t found what to do. > Using gromacs on 96 processors the program stops systematically after > warnings like: > > DD step 543999 vol min/aver 0.331 load imb.: force 76.6% pme mesh/force > 0.909 > > Defining –npme according to grompp, the result is the same. Is there a > solution? > Thank you for your attention. > Léo Degrève > > Grupo de Simulação Molecular > Departamento de Química - FFCLRP > Universidade de São Paulo > Av. Bandeirantes, 3900 > 14040-901 Ribeirão Preto - SP > Brazil > > Fax: +55 (16) 36024838 > Fone: +55 (16) 3602-3688/ 3602-4372 > e-mail: l...@obelix.ffclrp.usp.br > l...@ffclrp.usp.br > > > http://obelix.ffclrp.usp.br > > > > > > ________________________________________________________________ > Sent via the WebMail system at srv1.ffclrp.usp.br > > > > > -- Dr. Carsten Kutzner Max Planck Institute for Biophysical Chemistry Theoretical and Computational Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-2012313, Fax: +49-551-2012302 http://www.mpibpc.mpg.de/home/grubmueller/ihp/ckutzne -- 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