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
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