[CP2K:2697] the cp2k program(cp2k.popt) stops output but computing nodes are all still running.

Juerg Hutter hut... at pci.uzh.ch
Wed May 5 12:29:58 CEST 2010


Hi

this could be a problem with a memory leak. You can check
this by observing the total memory needed on a node.
Memory leaks can occure through bugs in compilers or
libraries.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 5 May 2010, Jen-Chang Chen wrote:

> Dear cp2k folks,
> I just compiled parallel version of cp2k (CP2K version 2.1.239) on the SLES
> 10 SP2 with Intel compiler 10, Intel MKL 10 (using FFT_SG, MKL blacs,
> MKL_lapack, MKL_fftw3xf, MKL_scalapck) and mvapich2-1.2 (infiniBand). I can
> run the QS examples without any problems. However, I met a strange stuff in
> the benchmark test on H2O-512 with long time steps (STEPS 1000). The output
> stops at step 141 (both the same step in H2O-512-1.ener and H2O-512.out).
> However, I checked all the computing nodes. All the 'cp2k.popt' process are
> stilling running and each computing nodes can touch output directory without
> problems. I try to run another job with long time steps and the output still
> stops at some step (not exact at 141 step). There are no error messages from
> the stdout or stderr. Does anyone meet this condition before? Any
> information would be grateful.
> Thank you very much.
> Sincerely,
> Jen-Chang Chen
>
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