<div dir="ltr"><div>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<br><br></div>Paolo<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 23, 2015 at 5:55 PM, Cameron Foss <span dir="ltr"><<a href="mailto:cjfoss@umass.edu" target="_blank">cjfoss@umass.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div style="font-size:12.8px">Hello,</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">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.</div><div style="font-size:12.8px"><span style="font-size:12.8px"><br></span></div><div style="font-size:12.8px"><span style="font-size:12.8px">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.</span><br></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">[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<br></div><div style="font-size:12.8px">[proxy:0:0@c16b01] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status</div><div style="font-size:12.8px">[proxy:0:0@c16b01] main (./pm/pmiserv/pmip.c:206): demux engine error waiting for event</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">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.</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><div style="font-size:12.8px">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</div><div>(Note: this message was printed once for each MPI process, 16 in this case)</div></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">%%%%%%% </div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px"><div>#!/bin/sh</div><div>#BSUB -J GrGrid</div><div>#BSUB -o grGrid.out</div><div>#BSUB -e grGrid.err</div><div>#BSUB -q long</div><div>#BSUB -W 500:00</div><div>#BSUB -R select[ncpus=20]</div><div>#BSUB -R rusage[mem=1024]</div><div>#BSUB -R "span[hosts=1] affinity[core(1):distribute=pack]"</div><div>#BSUB -L /bin/sh</div><div><br></div><div>export OMP_NUM_THREADS=1</div><div><br></div><div>module load gcc/4.7.4</div><div>module load mvapich2/2.0a</div><div><br></div><div>mpirun -n 16 ~/espresso-par/espresso-5.1.2/bin/pw.x <<a href="http://gr.bands.dense.in/" target="_blank">gr.bands.dense.in</a>> gr.bands.dense.out</div></div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">%%%%%%%%</div><div style="font-size:12.8px">with the following submission cmd:</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">$ bsub -n 20 < ./runscript</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">I am unsure as to what the problem is exactly as I have not encountered such errors?</div><div style="font-size:12.8px"><br></div><div style="font-size:12.8px">Best,</div><div style="font-size:12.8px">Cameron</div></div>
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