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openmx suspected memory leak?
Date: 2009/05/20 19:00
Name: Alin M Elena   <alin.elena@ichec.ie>

Hi,

I try to run a big size geometry optimization with openmx 3.4.4 containing 3 species and 626 atoms (Si, H, P).

The code is compiled with intel c compiler 11.0.83 linked against fftw 3.2, mkl 10.1.2.024 mvapich2-1.2p1.

I run it in hybrid mode with
2 mpi processes and 4 openmp threads each on 32 nodes each with 8 processors


export MKL_NUM_THREADS=4
export MV2_ENABLE_AFFINITY=0
mpiexec -npernode 2 openmx inp.dat -nt 4 > out

The program crashes after 21 hours with a segfault (We suspect a memory exhaustion on the system 16GiB).

The ,memory files report approx 2GiB usage each. The memory usage increases gradually during the run.

Any hints?

regards,

Alin

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