[gmx-developers] GDB Debugging - GROMACS(v-3.3.3) Application with OpenMPI(v-1.2.5/v-1.2.6)

[Mark Abraham]

Daniel Larsson wrote:
> 
> On Apr 17, 2008, at 19:36, Mukesh K Srivastava wrote:
>> Hi.
>>
>> Anyone had performed GDB debugging for Gromacs(v3.x - v3.3.3) 
>> application with FFTW(v3.1) using OpenMPI(v-1.2.5 or v-1.2.6). I had 
>> properly configured OpenMPI with debug option and also configured 
>> Gromacs alongwith FFTW succesfully. I can perform p2bdbx_mpi, 
>> editconf_mpi, genbox_mpi, grompp_mpi compilation and finally mdrun_mpi 
>> without any error or warning messages. But while executing mdrun_mpi 
>> w.r.t mprun, I get libmpi.so.0 not found.
> 
> This is probably not really any help but just to clarify, as far as I 
> know, only mdrun can be run in parallel.

True. The online instructions for installation indicate that you need to 
do "make mdrun" and "make install-mdrun" only when compiling an MPI version.

Mark