[gmx-developers] Question

张倩 viviqzhang at gmail.com
Mon Dec 11 12:21:28 CET 2006


   I am a user of GROMACS, and now I have a problem of using GROMACS in
paralled. Could you please help me to solve the problem?
   I have compiled GROMACS with MPI support: set the option --enable-mpi to
the configure script and compile.  And I can use the program called mpirun
to run the GROMACS in paralled, but I can only run  with less than 5
computing-nodes. When using more than 5 computing-node, some of the
computing-node will run all the while ,and I have to kill the processes by
myself. I want to know why it works like this, and how can I solve the

  I use the MPICH 1.2.7 on ROCKS 4.1, the GROMACS version is 3.3.1and using

  Thank you  very much!


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