My suggestions: 1) During compilstion using -march=corei7-avx-i I have obtained error that somethng now found ( sorry I didnt save log) so I compile gromacs without this flag
2) I have twice as better performance using just 1 gpu by means of mdrun -ntmpi 1 -ntomp 12 -gpu_id 0 -v -deffnm md_CaM_test than using of both gpus mdrun -ntmpi 2 -ntomp 12 -gpu_id 01 -v -deffnm md_CaM_test in the last case I have obtained warning WARNING: Oversubscribing the available 12 logical CPU cores with 24 threads. This will cause considerable performance loss! How it could be fixed? All gpu are recognized correctly 2 GPUs detected: #0: NVIDIA GeForce GTX TITAN, compute cap.: 3.5, ECC: no, stat: compatible #1: NVIDIA GeForce GTX TITAN, compute cap.: 3.5, ECC: no, stat: compatible James 2013/11/4 Szilárd Páll <pall.szil...@gmail.com> > You can use the "-march=native" flag with gcc to optimize for the CPU > your are building on or e.g. -march=corei7-avx-i for Intel Ivy Bridge > CPUs. > -- > Szilárd Páll > > > On Mon, Nov 4, 2013 at 12:37 PM, James Starlight <jmsstarli...@gmail.com> > wrote: > > Szilárd, thanks for suggestion! > > > > What kind of CPU optimisation should I take into account assumint that > I'm > > using dual-GPU Nvidia TITAN workstation with 6 cores i7 (recognized as 12 > > nodes in Debian). > > > > James > > > > > > 2013/11/4 Szilárd Páll <pall.szil...@gmail.com> > > > >> That should be enough. You may want to use the -march (or equivalent) > >> compiler flag for CPU optimization. > >> > >> Cheers, > >> -- > >> Szilárd Páll > >> > >> > >> On Sun, Nov 3, 2013 at 10:01 AM, James Starlight < > jmsstarli...@gmail.com> > >> wrote: > >> > Dear Gromacs Users! > >> > > >> > I'd like to compile lattest 4.6 Gromacs with native GPU supporting on > my > >> i7 > >> > cpu with dual GeForces Titans gpu mounted. With this config I'd like > to > >> > perform simulations using cpu as well as both gpus simultaneously. > >> > > >> > What flags besides > >> > > >> > cmake .. -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-5.5 > >> > > >> > > >> > should I define to CMAKE for compiling optimized gromacs on such > >> workstation? > >> > > >> > > >> > Thanks for help > >> > > >> > James > >> > -- > >> > 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 > >> -- > >> 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 > >> > > -- > > 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 > -- > 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 > -- 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