...@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
mailto:
> gromacs.org_gmx-users-boun...@maillist.sys.kth.se] Im Auftrag von
> Jonathan Vincent
> Gesendet: Dienstag, 9. April 2019 22:13
> An: gmx-us...@gromacs.org
> Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
>
> Hi,
>
> Which operating system are yo
[mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] Im Auftrag von
Jonathan Vincent
Gesendet: Dienstag, 9. April 2019 22:13
An: gmx-us...@gromacs.org
Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
Hi,
Which operating system are you running on? We have seen some strange behavior
with large number
Sent: 09 April 2019 20:08
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
Hi,
One more test I realized it may be relevant considering that we had a similar
report earlier this year on similar CPU hardware:
can you please compile with -DGMX_SIMD
Hi,
One more test I realized it may be relevant considering that we had a
similar report earlier this year on similar CPU hardware:
can you please compile with -DGMX_SIMD=AVX2_256 and rerun the tests?
--
Szilárd
On Tue, Apr 9, 2019 at 8:35 PM Szilárd Páll wrote:
> Dear Stefanie,
>
> On Fri, A
hricht-
> 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: Freitag, 29. März 2019 01:24
> An: Discussion list for GROMACS users
> Betreff: Re: [gmx-users] WG: WG: Issu
019 01:24
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
Hi,
The standard output of the first set of runs is also something I was
interested in, but I've found the equivalent in the
complex/TESTDIR/mdrun.out files. What I see in the regresiont
more issues here, some log files look truncated
> others indicate termination by LINCS errors. Yes, the mdrun.out and
> checkpot* files would be useful. How about just making a tarball of the
> whole complex directory and sharing that?
>
>
>
>
> Hopefully these tests will shed some ligh
-
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: Mittwoch, 27. März 2019 20:27
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
Hi Steffi,
On
[mailto:
> gromacs.org_gmx-users-boun...@maillist.sys.kth.se] Im Auftrag von Szilárd
> Páll
> Gesendet: Dienstag, 26. März 2019 16:57
> An: Discussion list for GROMACS users
> Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
>
> Hi Steffi,
>
> Thanks for runn
enstag, 26. März 2019 16:57
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
Hi Steffi,
Thanks for running the tests; yes, the patch file was meant to be applied
to the unchanged GROMACS 2019 code.
Please also share the log files from thr failed runs
Steffi
>
>
>
>
>
> -Ursprüngliche Nachricht-
> 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: Montag, 25. März 2019 20:13
> An: Discussio
gain.
Best wishes,
Steffi
-Ursprüngliche Nachricht-
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: Montag, 25. März 2019 20:13
An: Discussion list for GROMACS users
Betreff: Re: [
;
>
>
> -Ursprüngliche Nachricht-
> 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: Freitag, 15. März 2019 17:57
> An: Discussion list for GROMACS users
> Be
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
ack with more later.
>
>
>>
>> Many thanks again,
>> Steffi
>>
>> -Ursprüngliche Nachricht-----
>> Von: gromacs.org_gmx-users-boun...@maillist.sys.kth.se [mailto:
>> gromacs.org_gmx-users-boun...@maillist.sys.kth.se] Im Auftrag von
>> Szilárd P
liche Nachricht-
> 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: Freitag, 15. März 2019 16:27
> An: Discussion list for GROMACS users
> Betreff: Re: [gmx-users] WG: WG: Issue with CU
Auftrag von
Szilárd Páll
Gesendet: Freitag, 15. März 2019 16:27
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
Hi,
Please share log files with an external service attachments are not
accepted on the list.
Also, when checking the error with the pa
Auftrag von Szilárd
> Páll
> Gesendet: Freitag, 15. März 2019 15:30
> An: Discussion list for GROMACS users
> Betreff: Re: [gmx-users] WG: WG: Issue with CUDA and gromacs
>
> Hi Stefanie,
>
> Unless and until the error and performance-related concerns prove to be
> related
teffi
-Ursprüngliche Nachricht-
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: Freitag, 15. März 2019 15:30
An: Discussion list for GROMACS users
Betreff: Re: [gmx-users] WG: WG: Issue
Hi Stefanie,
Unless and until the error and performance-related concerns prove to be
related, let's keep those separate.
I'd first focus on the former. To be honest, I've never encountered such an
issue where if you use more than a certain number of threads, the run
aborts with that error. To inv
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