The build where we have seen it is with intel 2018.3.222 using GCC 7.3.0
as base compiler and binutils 2.30.
The same combo on Ubuntu 16.04 does not have a problem.
Just wanted to know if it is a known problem or not.
On 1/17/19 6:54 PM, Mark Abraham wrote:
> Hi,
>
> Sounds novel. Fedora CI tes
Justin,
Thanks,
Bartimaeus
-Original Message-
From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
On Behalf Of Justin
Lemkul
Sent: Thursday, January 17, 2019 2:44 PM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] use of DPOSRES without pdb2gmx
On 1/17/19 3:33 PM, pbusc...@q.com
On 1/17/19 9:39 AM, Mahmood Naderan wrote:
Hi,
I set GMX_PRINT_DEBUG_LINE before the mdrun command, however, I don't see any
debug message
$ GMX_PRINT_DEBUG_LINES=1
$ gmx mdrun -nb gpu -ntmpi 8 -ntomp 1 -v -deffnm nvt
...NOTE: DLB can now turn on, when beneficialstep 1100, will finish Fri Jan
On 1/17/19 3:33 PM, pbusc...@q.com wrote:
Dear Users,
Suppose you do not use pdb2gmx and therefore do not use the -I option for
all constraints. Suppose further you do not generate a restraint file for
the non-protein molecules in the model.
Then what effect, if any, does setting constrai
Dear Users,
Suppose you do not use pdb2gmx and therefore do not use the -I option for
all constraints. Suppose further you do not generate a restraint file for
the non-protein molecules in the model.
Then what effect, if any, does setting constraints = all-bonds or h-bonds
have ?
Thanks
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Thank you very much Justin.
Sent from my iPhone
> On Jan 17, 2019, at 1:38 AM, Justin Lemkul wrote:
>
>
>
>> On 1/15/19 12:58 PM, rabee khorram wrote:
>> Hello;
>>
>> Thank you Justin for your answer.
>>
>> I have mailed fe2o3.pdb file in this gmail for you.
>
> The mailing list does not a
Hi,
Sounds novel. Fedora CI testing hasn't found that, but probably not done
with icc. Which icc version was that? The 1x.0.0 versions have tended to
have some codegen issues found by our tests... But of course we can't rule
out that our code can be improved!
Mark
On Thu., 17 Jan. 2019, 16:36 Åk
Hi,
On Thu., 17 Jan. 2019, 13:42 Andreas Mecklenfeld, <
a.mecklenf...@tu-braunschweig.de> wrote:
> Dear Gromacs users,
>
> I would like to combine the -rerun with the -multi feature of the mdrun
> command.
>
I don't know if the multisim feature works with rerun, but I would strongly
suggest usin
Hi!
We're seeing segfaults on the CorrelationsTest and
TrajectoryAnalysisUnitTests on CentOS 7.5 and 7.6 systems.
It only happens when building with Intel not with GCC.
Has anyone else seen this happen?
--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: a...@hpc2n.umu.se
Hi,
I set GMX_PRINT_DEBUG_LINE before the mdrun command, however, I don't see any
debug message
$ GMX_PRINT_DEBUG_LINES=1
$ gmx mdrun -nb gpu -ntmpi 8 -ntomp 1 -v -deffnm nvt
...NOTE: DLB can now turn on, when beneficialstep 1100, will finish Fri Jan 18
19:24:07 2019imb F 8%
step 1200 Turning
Dear Gromacs users,
I would like to combine the -rerun with the -multi feature of the mdrun
command.
For the -multi feature, I understand that I have to rename my input
files to e.g. system0.tpr, system1.tpr, ... - correct?
I would like to interpret energies for these systems, based on the same
Dear list subscribers,
we are very delighted to announce this year’s “33rd Molecular Modelling
Workshop (MMWS)” (http://mmws2019.mgms-ds.de) that takes place on April,
Monday 8th to Wednesday 10th, 2019, at the
Friedrich-Alexander-University in Erlangen, Germany.
The MMWS has a long history
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