Re: [gmx-users] using GPU acceleration in gromacs
The log file output will show whether the device is supported. In general, all GPUs of compute capability >2.0 (codename "Fermi") are supported, and compute capability 2.0 devices were deprecated in the 2019 release (and are not supported in CUDA since mid 2017 either). -- Szilárd On Fri, May 24, 2019 at 2:37 PM Pragati Sharma wrote: > Thanks. Is there any way to check which release of GROMACS supports which > architecture of NVIDIA GPUs. > > On Fri, May 24, 2019 at 4:48 PM Szilárd Páll > wrote: > > > Note that if it is indeed a Quadro 5000 (not P5000, M5000, or K5000) you > > will need an older GROMACS release as the architecture of that GPUs has > > been deprecated. > > > > -- > > Szilárd > > > > > > On Fri, May 24, 2019 at 8:59 AM Pragati Sharma > > wrote: > > > > > Hello users, > > > > > > I am trying to install gromacs-2019 on a HP workstation containing > > > NVIDIA-quadro 5000 GPU card. > > > > > > I installed gromacs using ‘sudo apt-get install gromacs’ on opensuse. > > After > > > running a polymer simulation, I checked the log file and it is showing > > > GPU-disabled in Gromacs properties. I need to know, if it is not using > > GPU > > > because of the quick installation, or there can be other reasons. > Should > > I > > > manually reinstall gromacs using cmake with ‘-DGMX GPU=ON’. OR Are > there > > > other things that can be checked or done to make the gromacs use GPU > > > acceleration. Any help would be appreciated. > > > -- > > > Gromacs Users mailing list > > > > > > * Please search the archive at > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > posting! > > > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > * For (un)subscribe requests visit > > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > > send a mail to gmx-users-requ...@gromacs.org. > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] using GPU acceleration in gromacs
Thanks. Is there any way to check which release of GROMACS supports which architecture of NVIDIA GPUs. On Fri, May 24, 2019 at 4:48 PM Szilárd Páll wrote: > Note that if it is indeed a Quadro 5000 (not P5000, M5000, or K5000) you > will need an older GROMACS release as the architecture of that GPUs has > been deprecated. > > -- > Szilárd > > > On Fri, May 24, 2019 at 8:59 AM Pragati Sharma > wrote: > > > Hello users, > > > > I am trying to install gromacs-2019 on a HP workstation containing > > NVIDIA-quadro 5000 GPU card. > > > > I installed gromacs using ‘sudo apt-get install gromacs’ on opensuse. > After > > running a polymer simulation, I checked the log file and it is showing > > GPU-disabled in Gromacs properties. I need to know, if it is not using > GPU > > because of the quick installation, or there can be other reasons. Should > I > > manually reinstall gromacs using cmake with ‘-DGMX GPU=ON’. OR Are there > > other things that can be checked or done to make the gromacs use GPU > > acceleration. Any help would be appreciated. > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] using GPU acceleration in gromacs
Note that if it is indeed a Quadro 5000 (not P5000, M5000, or K5000) you will need an older GROMACS release as the architecture of that GPUs has been deprecated. -- Szilárd On Fri, May 24, 2019 at 8:59 AM Pragati Sharma wrote: > Hello users, > > I am trying to install gromacs-2019 on a HP workstation containing > NVIDIA-quadro 5000 GPU card. > > I installed gromacs using ‘sudo apt-get install gromacs’ on opensuse. After > running a polymer simulation, I checked the log file and it is showing > GPU-disabled in Gromacs properties. I need to know, if it is not using GPU > because of the quick installation, or there can be other reasons. Should I > manually reinstall gromacs using cmake with ‘-DGMX GPU=ON’. OR Are there > other things that can be checked or done to make the gromacs use GPU > acceleration. Any help would be appreciated. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] using GPU acceleration in gromacs
Hello, the versions of GROMACS that are in the package repositories are not recommended for simulations, as most of the hardware specific optimizations and GPU support are turned off there. If you want to use GPU acceleration you'll need to compile GROMACS yourself following the instructions found here http://manual.gromacs.org/current/install-guide/index.html Cheers Paul On 24/05/2019 08:58, Pragati Sharma wrote: Hello users, I am trying to install gromacs-2019 on a HP workstation containing NVIDIA-quadro 5000 GPU card. I installed gromacs using ‘sudo apt-get install gromacs’ on opensuse. After running a polymer simulation, I checked the log file and it is showing GPU-disabled in Gromacs properties. I need to know, if it is not using GPU because of the quick installation, or there can be other reasons. Should I manually reinstall gromacs using cmake with ‘-DGMX GPU=ON’. OR Are there other things that can be checked or done to make the gromacs use GPU acceleration. Any help would be appreciated. -- Paul Bauer, PhD GROMACS Release Manager KTH Stockholm, SciLifeLab 0046737308594 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
