Dear Emmanuel, Your make.sys file and mine are identical except that: a) I have swapped the lines defining F90FLAGS and FFLAGS so that the former, which uses FFLAGS, comes afterwards (otherwise the said use is useless...). I normally do so as I never understood why the standard make.sys does it otherwise. b) I am using openmpi rather than intelmpi (I have #BSUB -a openmpi in my script). This affects to the definition of SCALAPACK_LIBS, which in my case contains -lmkl_blacs_openmpi_lp64 instead of -lmkl_blacs_intelmpi_lp64. c) My make.sys contains a line saying ELPA_LIBS_SWITCH = disabled. It's not clear to me in this moment why it is so.
Please note that, if you find your problem only when running neb.x, I cannot guarantee that my compilation is free from the same error since I do not use that program. Best, Jos? Carlos El 09/03/2013 15:44, Emmanuel Clouet escribi?: > Dear Jose, > > I have concluded that there was a memory leak problem because my jobs > are swapping. Tanks to the help of MareNostrum support, we have seen > that the swapping does not occur at the beginning of the calculation > but after some time. In a NEB calculation for instance, the first NEB > iteration runs perfectly well, but there is a strong increase of > memory when the program starts the second NEB iteration. I think this > is a problem with my compilation, because the same kind of calculation > run perfectly well on other HPC platforms. > I attached to this Email a copy of a typical make.sys file I used. > This corresponds to the 5.0 version of QE compiled with Intel compiler > (v13.0.1) using MKL (13.0.1), FFTW3 (3.3) and intel MPI (4.1.0.024) > libraries. I also tried with QE 5.0.3 version, with internal FFT > instead of external FFTW3 library, as well as with open MPI (1.5.4) > instead of Intel MPI, without any success. > Is it possible that you send me your make.sys file so I can test it > and see if it solves my problem. > Best regards, > > Emmanuel Clouet > > On 08/03/2013 23:31, Jose C. Conesa wrote: >> Hi Emmanuel, >> I did compile it. I use only pw.x, so I can tell nothing about the >> behaviour of neb.x, although it was generated. I am also not sure if >> I would be able to spot a memory leak problem. How did you observe it? >> Regards, >> Jos? Carlos Conesa >> >> El 08/03/2013 21:30, Emmanuel Clouet escribi?: >>> Dear all, >>> >>> Does anybody manage to compile QE (the pw and neb parts) on >>> MareNostrum III (Barcelona Supercomputing Center)? I am encountering >>> some memory leak problems with my compiled version and I am looking >>> for somebody who is using QE on this platform and can help me with >>> the compilation. >>> Best regards, >>> >>> Emmanuel > > > -- > Emmanuel CLOUET > SRMP - Bat. 520 > CEA - Saclay > 91191 Gif sur Yvette cedex > tel. +33 (0)1 69 08 66 63 > http://emmanuel.clouet.free.fr > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Jos? C. Conesa Instituto de Cat?lisis y Petroleoqu?mica, CSIC Marie Curie 2, Cantoblanco 28049 Madrid - Spain Tel. +34-915854766 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130309/a8e97380/attachment.html
