Hi Thomas, the .tpr files you prepare should be identical if you prepare them with the same Gromacs version - regardless of the compiler. You can check that with gmxdump and a diff if you like.
If you run these .tpr files using different machines or different compilers they will not be numerically identical. Even if you run them twice on the same machine but with dynamic load balancing on, they will not be numerically identical any more. Carsten On Nov 8, 2012, at 3:43 PM, Thomas Schlesier <schl...@uni-mainz.de> wrote: > Dear all, > i have access to a cluster on which GROMACS is compiled with a different > version of GCC and a different FFT libary (compared to the local machine). > Will this affect simulationns if i prepare the *.tpr on the local machine and > run the simulation on the cluster and the local machine? > > Sorry if this is a dumb question. I could imagine that the two simulations > will be not numerical identical due to the different FFT libaries, but how > strong this effect is and what else could happen i have no idea... > > Greetings > Thomas > -- > 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 -- 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/grubmueller/kutzner -- 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
