Re: [gmx-users] GROMACS 2020 release candidate

Dear Paul, I just installed the Gomacs 2020 rc1 for testing and would like to give some feedback. As we are working partly with the flexible Williams force field, it is nessecary to use Buckingham potential. Until now this was only possible when using group cutoff scheme. I was excited to here

Re: [gmx-users] grompp not possible with annealing - Gromacs 2019.1

d already ( http://manual.gromacs.org/documentation/2019.2/release-notes/2019/2019.2.html#fix-segmentation-fault-when-preparing-simulated-annealing-inputs) so I suggest you get the latest 2019.x release? Mark On Tue, 10 Sep 2019 at 17:15, Tafelmeier, Stefanie < stefanie.tafelme...@zae-baye

[gmx-users] grompp not possible with annealing - Gromacs 2019.1

Dear all, I try to use simulation annealing, but unfortunately the grompp - command leads to an error. It is not a known Gromacs error, but it doesn't finish the job and it says: Speicherzugriffsfehler (Speicherabzug geschrieben) (which means something like "Memory Access Error") The only outp

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

...@maillist.sys.kth.se] Im Auftrag von Szilárd Páll Gesendet: Mittwoch, 10. April 2019 23:44 An: Discussion list for GROMACS users Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs Hi, On Wed, Apr 10, 2019 at 4:19 PM Tafelmeier, Stefanie < stefanie.tafelme...@zae-bayern.de> wrote: > Dear Sz

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

ear Stefanie, > > On Fri, Apr 5, 2019 at 11:48 AM Tafelmeier, Stefanie < > stefanie.tafelme...@zae-bayern.de> wrote: > >> Hi Szilárd, >> >> thanks for your advices. >> I performed the tests. >> Both performed without errors. >> > > OK, tha

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

gpu-burn 300 to test for 5 minutes. -- Szilárd On Thu, Mar 28, 2019 at 3:46 PM Tafelmeier, Stefanie < stefanie.tafelme...@zae-bayern.de> wrote: > Hi Szilárd, > > Thanks again! > > Regarding the test: > -ntmpi 1 -ntomp 22 -pin on -pinstride 1: 2 out of 5 run > h

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

Wed, Mar 27, 2019 at 1:08 PM Tafelmeier, Stefanie < stefanie.tafelme...@zae-bayern.de> wrote: > Hi Szilárd, > > thanks again! > Here are the links for the log files, that didn't run: > Old patch: > -ntmpi 1 -ntomp 22 -pin on -pinstride 1:none ran* > https

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

x tests at least. Cheers, -- Szilárd On Tue, Mar 26, 2019 at 1:44 PM Tafelmeier, Stefanie < stefanie.tafelme...@zae-bayern.de> wrote: > Hi Szilárd, > > thanks again for your answer. > Regarding the tests: > without the new patch: > > -ntmpi 1 -ntomp 11 -pin on -pinstride 1

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

gmx-users] WG: WG: Issue with CUDA and gromacs Hi, -- Szilárd On Mon, Mar 18, 2019 at 2:34 PM Tafelmeier, Stefanie < stefanie.tafelme...@zae-bayern.de> wrote: > Hi, > > Many thanks again. > > Regarding the tests: > - ntmpi 1 -ntomp 22 -pin on > >OK, so this sugges

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

März 2019 17:57 An: Discussion list for GROMACS users Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs On Fri, Mar 15, 2019 at 5:02 PM Tafelmeier, Stefanie < stefanie.tafelme...@zae-bayern.de> wrote: > Hi, > > about the tests: > - ntmpi 1 -ntomp 22 -pin on; doesn

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

ride 2 -pin on - ntmpi 23 -ntomp 1 -pinstride 1 -pin on - ntmpi 23 -ntomp 1 -pinstride 2 -pin on Thanks, -- Szilárd On Fri, Mar 15, 2019 at 4:04 PM Tafelmeier, Stefanie < stefanie.tafelme...@zae-bayern.de> wrote: > Hi Szilárd, > > thanks for the quick reply. > About the first

Re: [gmx-users] WG: WG: Issue with CUDA and gromacs

PU (which seems to be the case based on the log excerpts) along those two rather beefy CPUs, than you will likely not get much benefit from using all cores and it is normal that you see little to no improvement from using cores of a second CPU socket. Cheers, -- Szilárd On Thu, Mar 14

[gmx-users] WG: WG: Issue with CUDA and gromacs

:15 PM Tafelmeier, Stefanie > wrote: > > > > Dear all, > > > > We are facing an issue with the CUDA toolkit. > > We tried several combinations of gromacs versions and CUDA Toolkits. No > > Toolkit older than 9.2 was possible to try as there are no driver for > &g

Re: [gmx-users] WG: Issue with CUDA and gromacs

CUDA and gromacs On Thu, Jan 31, 2019 at 2:14 PM Szilárd Páll wrote: > > On Wed, Jan 30, 2019 at 5:15 PM Tafelmeier, Stefanie > wrote: > > > > Dear all, > > > > We are facing an issue with the CUDA toolkit. > > We tried several combinations of gromacs vers

Re: [gmx-users] WG: Issue with CUDA and gromacs

richt- Von: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] Im Auftrag von Szilárd Páll Gesendet: Donnerstag, 31. Januar 2019 17:15 An: Discussion list for GROMACS users Betreff: Re: [gmx-users] WG: Issue with CUDA and gromacs On T

Re: [gmx-users] WG: Issue with CUDA and gromacs

torial-nvidia-gpu-cuda-compute-capability/ On 1/30/19 6:20 PM, Tafelmeier, Stefanie wrote: Please excuse, the tables didn't work, I hope this is better: Dear all, We are facing an issue with the CUDA toolkit. We tried several combinations of gromacs versions and CUDA Toolkits. No Toolkit

[gmx-users] WG: Issue with CUDA and gromacs

Please excuse, the tables didn't work, I hope this is better: Dear all, We are facing an issue with the CUDA toolkit. We tried several combinations of gromacs versions and CUDA Toolkits. No Toolkit older than 9.2 was possible to try as there are no driver for nvidia available for a Quadro

[gmx-users] WG: Issue with CUDA and gromacs

Dear all, We are facing an issue with the CUDA toolkit. We tried several combinations of gromacs versions and CUDA Toolkits. No Toolkit older than 9.2 was possible to try as there are no driver for nvidia available for a Quadro P6000. Gromacs CUDA Error message 2019 10.0 gmx mdrun: Assertio