[CPMD-list] CPMD-3.7 via MPI crashes on 1 cpu

[Agnieszka Kwiecien]

Hi all,

I'm  running CPMD-3.7 on SGI Origin2000 with 32 CPU and 8 GB memory over
MPI (compiled as SGI-Origin-MPI).
I'm currently testing how it works and I'm able to run it on 2 or more
processors without any problems, but when I try on 1 cpu the program
crashes (details below). Does anyone suspect what reason?

Strange is that when cpmd runs on 6 cpu it uses 12642 MB of swap while
cpmd compiled as SGI-Origin uses only 40 MB of swap for the same input
file. I understand that using mpi costs some extra time and space, but so
much?

Thank You for any help.
Agnieszka Kwiecien


some details:
------------
command:

 > mpirun -np 1 /usr/local/bin/cpmd dane.inp

input file:

 &CPMD
        MOLECULAR DYNAMICS CP
        MAXSTEP
         1000
        TEMPERATURE
         298
        TRAJECTORY SAMPLE
         10
        MOVIE OFF
 &END
 &SYSTEM
        ANGSTROM
        SYMMETRY
         0
        CELL
         10.0 1.0 1.0 0.0 0.0 0.0
        CUTOFF
         10
 &END
 &DFT
        FUNCTIONAL BLYP
 &END
 &ATOMS
 *O_SG_BLYP
        LMAX=P
         1
                2.629      2.713      2.645          1
 *H_SG_BLYP
        LMAX=p
         2
                2.028      1.929      2.645          1
                3.524      2.293      2.645          1
 &END


Output file ends always after 607 step with:

   607  0.34615   569.5  -14.48419  -14.47877  -14.13262   1.431    2.67
 MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
 MPI: aborting job

and my syslog contains line: cpmd: out of logical swap space

After the job exites the resource usage summary is:

    CPU time   :   1636.00 sec.
    Max Memory :        36 MB
    Max Swap   :       680 MB




--
Agnieszka Szymanska Kwiecien
WROCLAW UNIVERSITY OF TECHNOLOGY
Wroclaw Centre of Networking and Supercomputing
phone: +48 71 3202043, email: kwiecien at pwr.wroc.pl
--