[gmx-users] FW: Gromacs version 3.3

[Wong, RYM (Richard)]

> Hi,
> 
> I have installed Gromacs version 3.3 on a machine running Linux 2.4.21-37.ELsmp.
> The configuration command syntax I used to compile the MPI version of Gromacs-3.3:
>  
>   ./configure --prefix=/usr/local/applications/bioinformatics/gromacs-3.3 --exec-prefix=/usr/local/applications/bioinformatics/gromacs-3.3 --enable-mpi --enable-shared --with-fft=fftw2 --program-suffix="_mpi" 
> CPPFLAGS=-I/usr/local/applications/libraries/numerical/fft/include LDFLAGS=-L/usr/local/applications/libraries/numerical/fft/lib CC=mpicc
> 
> Then executed "make"
> Then executed "make install"
> Then I used the command "grompp -np 2" to create the input data files in the sample "water" provided by the Gromacs development team.
> 
> When I run the command "mdrun_mpi" , I get 'segmentation fault' error.
> 
>   Warning: main: task 0 died with signal 11 (Segmentation fault)
>   Warning: main: task 1 died with signal 11 (Segmentation fault)
> 
> Is there any way to run mdrun_mpi to produce further information about the problem?
> 
> Richard 
> 
> ***********************************************************************
> Richard Wong
> Atlas Centre
> Rutherford Appleton Laboratory
> Oxfordshire
> United Kingdom
> OX11 0QX
> 
> Telephone: 01235-446075
> Email:  r.y.m.wong at rl.ac.uk
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>