Calculations with many k-points may occasionally run into problems, due to the opening of too many files and directories. Option "lkpoint_dir" may be useful. In any event: none of the error messages you report comes from the code itself, but euther from system libraries or from the operating system
Paolo On Fri, Oct 23, 2015 at 5:55 PM, Cameron Foss <[email protected]> wrote: > Hello, > > I am trying to extract the KS eigenvalues for a dense grid of 126040 > points using calculation='bands' preceded by a corresponding scf and nscf > calculation. I have done this successfully along symmetry paths using a > list of ~100 k-points. I am using espresso-5.1.2 with MPI and OpenMP > enabled with an LSF scheduling system. > > Upon submitting the job (script below for case where scf and nscf have > been completed) I get this error message in the .err file and the code does > not run. > > [proxy:0:0@c16b01] HYD_pmcd_pmip_control_cmd_cb > (./pm/pmiserv/pmip_cb.c:966): process reading stdin too slowly; can't keep > up > [proxy:0:0@c16b01] HYDT_dmxu_poll_wait_for_event > (./tools/demux/demux_poll.c:77): callback returned error status > [proxy:0:0@c16b01] main (./pm/pmiserv/pmip.c:206): demux engine error > waiting for event > > Furthermore I have tried splitting up the k-points into smaller pools > (that is 4 individual runs consisting of 31510 k-points. 4*31510=126040) > but I got the same error for 31510 k-points as well. I was informed that > using the disk_io option may help however I have re-ran the scf+nscf > calculations with disk_io='low' and the bands calculation with > disk_io='none'. This did not solve the error stated above, in fact doing so > introduced the following error after each scf and nscf calculation. > > libibverbs: Warning: couldn't load driver 'mlx5': > /usr/lib64/libmlx5-rdmav2.so: symbol ibv_cmd_create_qp_ex, version > IBVERBS_1.1 not defined in file libibverbs.so.1 with link time reference > (Note: this message was printed once for each MPI process, 16 in this case) > > %%%%%%% > > #!/bin/sh > #BSUB -J GrGrid > #BSUB -o grGrid.out > #BSUB -e grGrid.err > #BSUB -q long > #BSUB -W 500:00 > #BSUB -R select[ncpus=20] > #BSUB -R rusage[mem=1024] > #BSUB -R "span[hosts=1] affinity[core(1):distribute=pack]" > #BSUB -L /bin/sh > > export OMP_NUM_THREADS=1 > > module load gcc/4.7.4 > module load mvapich2/2.0a > > mpirun -n 16 ~/espresso-par/espresso-5.1.2/bin/pw.x <gr.bands.dense.in> > gr.bands.dense.out > > %%%%%%%% > with the following submission cmd: > > $ bsub -n 20 < ./runscript > > I am unsure as to what the problem is exactly as I have not encountered > such errors? > > Best, > Cameron > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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