Re: [gmx-users] g_tune_pme can't be executed
Hi Carsten, Actually I tried 4.6.1 weeks ago. Howerev, it seems slighty slower than old version. It's lucky that I haven't deleted the 4.6.1 build from my disk. I'm now testing the newest g_tune_pme. It starts up normally but I have to wait to see the result. Thanks a lot! 2013/3/21 Carsten Kutzner > Hi Daniel, > > are you using the newest version of 4.6? There was an issue with > g_tune_pme, > which I already fixed. I guess it could be responsible for the error that > you see. > > Best, > Carsten > > > On Mar 21, 2013, at 2:26 PM, Daniel Wang wrote: > > > Hi everyone~ > > > > When I run g_tune_pme_mpi, it prompts: > > > > Fatal error: > > Need an MPI-enabled version of mdrun. This one > > (mdrun_mpi) > > seems to have been compiled without MPI support. > > > > I'm sure my gromacs is compiled WITH MPI support and "mpiexec -n xx > > mdrun_mpi -s yy.tpr" works normally. > > How to fix it? I'm using gromacs4.6 and Intel MPI 4.1.0. > > Thanks. > > > > -- > > Daniel Wang / npbool > > Computer Science & Technology, Tsinghua University > > -- > > gmx-users mailing listgmx-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 > http://www.mpibpc.mpg.de/grubmueller/sppexa > > -- > gmx-users mailing listgmx-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 > -- 王凝枰 Daniel Wang / npbool Computer Science & Technology, Tsinghua University -- gmx-users mailing listgmx-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
Re: [gmx-users] g_tune_pme can't be executed
Hi Daniel, are you using the newest version of 4.6? There was an issue with g_tune_pme, which I already fixed. I guess it could be responsible for the error that you see. Best, Carsten On Mar 21, 2013, at 2:26 PM, Daniel Wang wrote: > Hi everyone~ > > When I run g_tune_pme_mpi, it prompts: > > Fatal error: > Need an MPI-enabled version of mdrun. This one > (mdrun_mpi) > seems to have been compiled without MPI support. > > I'm sure my gromacs is compiled WITH MPI support and "mpiexec -n xx > mdrun_mpi -s yy.tpr" works normally. > How to fix it? I'm using gromacs4.6 and Intel MPI 4.1.0. > Thanks. > > -- > Daniel Wang / npbool > Computer Science & Technology, Tsinghua University > -- > gmx-users mailing listgmx-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 http://www.mpibpc.mpg.de/grubmueller/sppexa -- gmx-users mailing listgmx-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
[gmx-users] g_tune_pme can't be executed
Hi everyone~ When I run g_tune_pme_mpi, it prompts: Fatal error: Need an MPI-enabled version of mdrun. This one (mdrun_mpi) seems to have been compiled without MPI support. I'm sure my gromacs is compiled WITH MPI support and "mpiexec -n xx mdrun_mpi -s yy.tpr" works normally. How to fix it? I'm using gromacs4.6 and Intel MPI 4.1.0. Thanks. -- Daniel Wang / npbool Computer Science & Technology, Tsinghua University -- gmx-users mailing listgmx-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
