Dear Gromacs-Users,
Is there any update on this issue? I have used the following flags for
version 2019.3
/apps/codes/cmake/3.15.4/bin/cmake ..
-DCMAKE_INSTALL_PREFIX=/opt/gromacs/2019.3 -DGMX_FFT_LIBRARY=fftw3
-DCMAKE_PREFIX_PATH=/apps/libs/fftw/3.3.8 -DBUILD_SHARED_LIBS=OFF
-DGMX_DOUBLE=ON -DG
consistent. Use gmx if you need scripting.
> You only need the MPI build for running mdrun, so you'll have a good time
> if you build your workflows around that notion.
>
> Mark
>
> On Sat, 14 Sep 2019 at 10:16, Rajib Biswas wrote:
>
> > Hi David,
> >
> &
jib Biswas:
> > I did some more experimentation about this and found that this error is
> > coming only with the mpi enabled version.
> please give the exact command line
> >
> > Rajib
> >
> > On Fri, Sep 13, 2019 at 10:58 PM Rajib Biswas
&
I did some more experimentation about this and found that this error is
coming only with the mpi enabled version.
Rajib
On Fri, Sep 13, 2019 at 10:58 PM Rajib Biswas wrote:
> Hi Mark,
>
> Thanks!
>
> Interactively I could do it without any error. However, this error only
>
13 Sep 2019 at 14:21, Rajib Biswas wrote:
>
> > Dear All,
> >
> > I am trying to use the post-processing tools in batch mode. I am using
> the
> > following commands
> >
> > echo 18 0 | gmx_mpi energy -f traj.edr -o temperature
> >
> > Getting
Dear All,
I am trying to use the post-processing tools in batch mode. I am using the
following commands
echo 18 0 | gmx_mpi energy -f traj.edr -o temperature
Getting the following error:
Program: gmx energy, version 2019.2
Source file: src/gromacs/gmxana/gmx_energy.cpp (line 296)
Fatal err
