Dear Habib, There is nothing special in pw.x that happens between 7 and 8 processors. Must be an issue with your machine. On the other hand using an ecutrho < 4 x ecutwfc is wrong and the code should complain about that.
stefano (sent from my phone) > On 12 Aug 2016, at 07:18, Ullah, Habib <[email protected]> wrote: > > Dear all > > We have successfully installed Quantum Espresso on our cluster and > calculations with 1 to 7 processors are ok... using example submission > scripts as follows and job script as attached: But when increase the > processor from 7, then the calculations stop without any error, although our > cluster can run a simulation with 120 processors (in case of Metlab). > > #!/bin/bash > #$ -N qe > #$ -q all.q > #$ -cwd > # Send mail at submission and completion of script > #$ -m be > #$ -M [email protected] > # Parallel Job > #$ -pe openmpi_ib 7 > . /etc/profile.d/modules.sh > module load shared espresso > cd /home/ISAD/hu203/Test > mpirun pw.x -inp 96BiVO4-001.in > 96BiVO4-001.out > > Searching online found this document: > > http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf > > pw.x can run in principle on any number of processors. > > Wondering if the following is pertinent to our current problems (or if there > is a problem with our Espresso installation on the cluster): > > Parallelization on PWs: > * yields good to very good scaling, especially if the number of processors in > a pool is a divisor of N3 and Nr3 (the dimensions along the z-axis of the FFT > grids, nr3 and nr3s, which coincide for NCPPs); > * requires heavy communications (suitable for Gigabit ethernet up to 4, 8 > CPUs at most, specialized communication hardware needed for 8 or more > processors ); > * yields almost linear reduction of memory per processor with the number of > processors in the pool. > > We have Mellanox Infiniband cards between servers ... each server has 192GB > RAM and 4x 12 Core 2.4GHz AMD processor > > Kind regards, > Habib > > <BiVO4-001-Big-scf.in.txt> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
