Subject: GULP with MPI/LAM

From: Stefan Bromley <[email-masked]>
Date: Mon, 25 Mar 2002 15:50:08 +0100

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  : [email-masked]
________________________________________________________