[gmx-users] double precision and minimisation error

[jkrieger at mrc-lmb.cam.ac.uk]

As has been asked a number of times before, I have seen minimization halt
at a low number of steps having converged to machine precision when double
precision is not used - does that not mean that double precision is needed
at least for minimization? Sorry to ask this question again but I can't
find a clear answer to this in previous messages.

Many thanks
James

> You don't; you configure your MPI environment to have 8 ranks, which could
> be as simple as mpirun -np 8 mdrun_mpi.
>
> Generally you do not need double precision with GROMACS, unless you can
> say
> exactly why you need to trade away your simulation performance.
>
> Mark
> On Nov 29, 2013 9:15 PM, "Mahboobeh Eslami" <mahboobeh.eslami at yahoo.com>
> wrote:
>
>> i want to install gromacs4.6.3 on 8 core.
>> i use following command:
>>
>> CMAKE_PREFIX_PATH=/usr/local/openmpi/:/home/elahe/ComTools/fftw/ cmake
>> ..
>> -DGMX_MPI=ON -DGMX_THREAD_MPI=ON -DBUILD_SHARED_LIBS=OFF
>> -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DOUBLE=ON
>> -DCMAKE_INSTALL_PREFIX=/home/elahe/ComTools/gromacs
>> is it correct?
>> What command do I use to use 8 cores? which valid command line argument
>> do
>> i use by mdrun_mpi_d for 8 cores.
>> thanks a lot
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