GULP with MPI/LAM

[Stefan Bromley <S.T.Bromley - at - tnw.tudelft.nl>]

I have been runnning MD jobs with GULP (General Utility Lattice
 Program) on a 16 node Athlon based Beowulf cluster but have been
 unable to run consecutive MPI jobs without a remake of the source
 (just deleting the final source file and remaking - taking a second or
 two) each time. Although it works, it is a rather unsatisfactory way
 of working and limits me to one MPI job at a time.
 It seems that every time GULP finishes it somehow manages to
 corrupt the LAM MPI libraries, and when a second run of GULP is
 attempted an error occurs just as the first step is to proceed:
 ******************************************************************************
   Output for configuration   1
 *
 ******************************************************************************
 MPI_Recv: process in local group is dead (rank 0,
 MPI_COMM_WORLD)
 Rank (0, MPI_COMM_WORLD): Call stack within LAM:
 Rank (0, MPI_COMM_WORLD):  - MPI_Recv()
 Rank (0, MPI_COMM_WORLD):  - MPI_Reduce()
 Rank (0, MPI_COMM_WORLD):  - MPI_Allreduce()
 Rank (0, MPI_COMM_WORLD):  - main()
 Looking at the source code this seems to be the point in the code
 where the memory allocation takes place. I have therefore tried all
 combinations of -DMALLOC and -DF90 in the getmachine setup
 but none seems to fix the problem.
 I am using LAM-MPI compiled with the GNU compilers and
 configured to use the pgf90 compiler under Linux.
 Has anyone managed to compile a more robust LAM-
 MPI/pgf90/GULP setup (or similar), or does anyone have any
 suggestions of how to do so. An mpirun of a consecutive GULP job
 with np 1 gives no problem only with 2 or more processors. I have
 also tried using MPICH but I couldn't even run/compile/link GULP
 sucessfully then.
 Many thanks for your help in advance.
 Stefan
 ________________________________________________________
 Dr Stefan T. Bromley
 Laboratory of Applied Organic Chemistry and Catalysis
 DelftChemTech, Delft University of Technology
 Julianalaan 136, 2628 BL Delft
 The Netherlands
 Phone  : + 31 1527 89418
 e-mail  : S.T.Bromley - at - tnw.tudelft.nl
 ________________________________________________________