Re: [Pw_forum] find thread and core number

Thank you On Fri, Dec 11, 2015 at 12:40 AM, Axel Kohlmeyer <akohl...@gmail.com> wrote: > On Thu, Dec 10, 2015 at 5:25 PM, mohammed shambakey > <shambak...@gmail.com> wrote: > > Hi > > > > when running pw.x on a multi-node cluster using OpenMP+MPI, is it >

[Pw_forum] find thread and core number

Hi when running pw.x on a multi-node cluster using OpenMP+MPI, is it possible to record each thread id, running on which core, in which node? Regards -- Mohammed ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] question about small benchmark and pwgui

para-speedup.sh On Thu, Nov 12, 2015 at 9:17 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Which file exactly are you refering to? > > Paolo > > On Thu, Nov 12, 2015 at 6:52 PM, mohammed shambakey <shambak...@gmail.com> > wrote: > >> Thank you Pa

Re: [Pw_forum] question about small benchmark and pwgui

Thank you Paolo, but the file still contains "nelec" variable. Is it safe to remove it? or something else needs to be changed? Regards On Thu, Nov 12, 2015 at 10:53 AM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > > > On Tue, Nov 10, 2015 at 3:41 PM, mo

[Pw_forum] question about small benchmark and pwgui

Hi I have two questions: 1- I'm trying to run the pwscf-small-benchmark, but it gives me an error about namelist. So, I tried to open the generated "large-test.in" file in PWgui, but it gives me the following syntax error: namelist's variable "nelec" not allowed. Skipping the rest of the file

[Pw_forum] question about small size benchmarks

Hi I have a question about the small size benchmarks (pwscf-small-benchmark.tar.gz) available at ( http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse_package_id=36). My experience is in HPC, so please forgive my little knowledge about QE. Tests calculate CPU time for ELECTRONS. Why

Re: [Pw_forum] difference between cpu time and wall time

, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Yes: "wall time" = "what the clock on the wall shows" > > Paolo > > On Wed, Sep 30, 2015 at 12:29 PM, mohammed shambakey <shambak...@gmail.com > > wrote: > >> Hi >> >> In outpu

[Pw_forum] difference between cpu time and wall time

Hi In output files, there is cpu time and wall time. Does wall time include cpu time plus any time for transer, I/O, and any thing else? Regards -- Mohammed ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Questions about parallelization parameters

re used only when computing V*psi_i and |psi_i|^2 > (instead of parallelizing over PW using all processors, one parallelizes > over PW *and* band index i) > > Paolo > > > On Sun, Aug 16, 2015 at 1:19 PM, mohammed shambakey <shambak...@gmail.com> > wrote: > >

[Pw_forum] Questions about parallelization parameters

Hi 1. As I understood from user manual, the “world” of processors is devided into number of “images”. Each “image” is devided into number of “pools”. Each “pool” is devided into number of “bands”. “PW” level depends on the least specified one of the previous four (i.e., if “band” is

Re: [Pw_forum] Computer cluster Parallel run:-Reg

Hi Suresh I'm new to Quantum_Espresso, but how many processes you specify when running the command (the "-procs" option with "poe", the "-n or -np" with "mpirun/mpiexec")? How many cores does your cluster support? Because I don't think the "-ni and -nk" options will distribute the processes by

[Pw_forum] (no subject)

Hi I trying to run the following command mpirun -np 8 pw.x < ./6x6-6+6H+F.scf.in > ./results/6x6-6+6H+F.scf.out but it fails due to missing file /C.pz-vbc.UPF. The file is downloaded and accessible in "pseudo" folder, but still have the same error. Please help Attached is the "CRASH" and

[Pw_forum] quantum_espresso 5.1.2 installation problem

Hi It is my first time to use quantum_espresso. I'm trying to install it on an hpc with redhat enterprise 6 and the following modules: gcc/4.8.1 blas/open64/64/1 mvapich2/open64/64/1.9 slurm/2.5.7 fftw3/openmpi/open64/64/3.3.3 blacs/openmpi/open64/64/1.1patch03 open64/4.5.2.1