Hi, Thanh-Nam Huynh and Pietro. I agree with what Pietro wrote. But, please correct me if I'm wrong, I think that in a workstation like yours you should set OMP_NUM_THREADS=1, and run QE programs (compiled in parallel) as, for example, mpirun -np 40 pw.x -inp pw.in > pw.out
Best wishes, * Marcelo Albuquerque* * Ph.D. Student* * Physics Institute* *Universidade Federal Fluminense (UFF)* * Niterói/RJ - Brazil* On Wed, Oct 21, 2020 at 7:01 AM <[email protected]> wrote: > Hi > > no it shouldn't take that long. > > According to the output you should be?? running on 5120 processors, !!!! > > that would indeed be a terrific workstation :-). > > the openmp version of the code is a little bit tricky, if the number of > available threads is not specified it tries to as many as it finds, in > your case 128. Most of the time is spent in switching between threads. > > You should specify the number of actually available threads in the > OMP_NUM_THREADS envinronment variable. > > just type the command > > export OMP_NUM_THREADS=<num of available threads> > > as for the number of avaiable threads it should be something so as to 40 > time the number of thread is less than 128. > > Also be aware that the executable has a very intensive use of the cpu so > check whether 128 is the actual number of physical cores or it is > multiplied because of hyperthreading, in that case instead of 128 use > the actual number of physical cores. > > best wishes > > Pietro > > > On 20/10/20 13:13, Thanh-Nam Huynh wrote: > > Dear colleagues, > > > > I ran a pp.x job in a workstation using 40 processors to get the > > potential of a surface slab a month ago. Despite that all the > > processors are running at 100%, the output file stops at these lines, > > and nothing has changed during this month. > > > > Writing data to file? LaO_9layer_15vac.pot > > > > Reading data from file? LaO_9layer_15vac.pot > > > > > > Since I am a newbie with QE, I do not know whether pp.x requires such > > a long time or there is some problem with my input file. Therefore, I > > attach here the input and output files of my computation. Can you have > > a look and give me some advice? > > > > I really appreciate your help. > > -- > > *Huynh Thanh-Nam* > > Department of Materials Science and Engineering, Chungnam National > > University > > Yuseong-gu, Daejeon 34134, Korea > > Tel: (+82) 010 5719 1521 > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20201020/ebb72f27/attachment-0001.html > > > > ------------------------------ > > >
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