David van der Spoel wrote:
Justin A. Lemkul wrote:
Hi Mark,
I tried applying your patch and found some odd installation behavior.
We have two systems that I am trying to patch. The first uses gcc-3.3
and worked fine. The other uses gcc-4.2.2, and the compilation failed
with:
"md.c", li
Justin A. Lemkul wrote:
Hi Mark,
I tried applying your patch and found some odd installation behavior.
We have two systems that I am trying to patch. The first uses gcc-3.3
and worked fine. The other uses gcc-4.2.2, and the compilation failed
with:
"md.c", line 933.18: 1506-046 (S) Synt
Hi Mark,
I tried applying your patch and found some odd installation behavior. We have
two systems that I am trying to patch. The first uses gcc-3.3 and worked fine.
The other uses gcc-4.2.2, and the compilation failed with:
"md.c", line 933.18: 1506-046 (S) Syntax error.
"md.c", line 934
Mark Abraham wrote:
Berk Hess wrote:
Hi,
I think you can replace all state-> by state_global-> within { } after
the if statement
on line 929 of md.c.
Then I think it should work for serial, PD and DD.
Mark, could you test if this works and report back?
Thanks for the prompt response.
I ha
Berk Hess wrote:
Hi,
I think you can replace all state-> by state_global-> within { } after
the if statement
on line 929 of md.c.
Then I think it should work for serial, PD and DD.
Mark, could you test if this works and report back?
Thanks for the prompt response.
I had tried something equ
ct: RE: [gmx-users] Identical energies generated in a rerun calculation
... but ...
Date: Fri, 24 Apr 2009 11:45:53 +0200
Hi,
I can fix, but I am currently very busy, so it might take some time.
Berk
> Date: Fri, 24 Apr 2009 17:56:56 +1000
> From: mark.abra...@anu.edu.au
>
Hi,
I can fix, but I am currently very busy, so it might take some time.
Berk
> Date: Fri, 24 Apr 2009 17:56:56 +1000
> From: mark.abra...@anu.edu.au
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Identical energies generated in a rerun calculation
> ... but ...
&g
Mark Abraham wrote:
OK I have some confirmation of a possible bug here. Using 4.0.4 to do
reruns on the same positions-only NPT peptide+water trajectory with the
same run input file:
a) compiled without MPI, a single-processor rerun worked correctly,
including "zero" KE and temperature at e
Mark Abraham wrote:
Luca Mollica wrote:
Dear users,
I am experiencing some troubles in using GMX 4.0.4 trying to rerun
trajectories and obtaining energies for single residues and/or portion
of proteins. According to the mdrun command help and to my experience
with the previous versions of GR
Luca Mollica wrote:
Dear users,
I am experiencing some troubles in using GMX 4.0.4 trying to rerun
trajectories and obtaining energies for single residues and/or portion
of proteins. According to the mdrun command help and to my experience
with the previous versions of GROMACS, I have edited
Dear users,
I am experiencing some troubles in using GMX 4.0.4 trying to rerun trajectories and obtaining energies
for single residues and/or portion of proteins. According to the mdrun command help and to my experience
with the previous versions of GROMACS, I have edited my mdp file including
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