Thank you Pietro. With export OMP_NUM_THREADS=1 I get similar errors:
Program PWSCF v.6.7MaX starts on 16Mar2021 at 4:15:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 48 processor cores Number of MPI processes: 48 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 923 369 91 146631 37087 4636 Max 926 372 94 146640 37098 4642 Sum 44393 17785 4445 7038461 1780431 222607 bravais-lattice index = 8 lattice parameter (alat) = 47.2432 a.u. unit-cell volume = 105442.7265 (a.u.)^3 number of atoms/cell = 30 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 250.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-03 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 500 celldm(1)= 47.243153 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 ... ... free(): invalid next size (fast) [qm-qe-1:06059] *** Process received signal *** [qm-qe-1:06059] Signal: Aborted (6) [qm-qe-1:06059] Signal code: (-6) [qm-qe-1:06059] [ 0] /usr/lib64/libpthread.so.0(+0x12b30)[0x7fed3ed71b30] [qm-qe-1:06059] [ 1] /usr/lib64/libc.so.6(gsignal+0x10f)[0x7fed3e9d384f] [qm-qe-1:06059] [ 2] /usr/lib64/libc.so.6(abort+0x127)[0x7fed3e9bdc45] [qm-qe-1:06059] [ 3] /usr/lib64/libc.so.6(+0x7a9d7)[0x7fed3ea169d7] [qm-qe-1:06059] [ 4] /usr/lib64/libc.so.6(+0x81ddc)[0x7fed3ea1dddc] [qm-qe-1:06059] [ 5] /usr/lib64/libc.so.6(+0x83778)[0x7fed3ea1f778] [qm-qe-1:06059] [ 6] /home/chandan_prescience_in/softwares/aocc-compiler-2.3.0/lib/libflang.so(f90_dealloc03a_i8+0xad)[0x7fed4031a9dd] [qm-qe-1:06059] [ 7] pw.x[0x12db14a] [qm-qe-1:06059] [ 8] pw.x[0x1248b93] [qm-qe-1:06059] [ 9] pw.x[0x95cdd0] [qm-qe-1:06059] [10] pw.x[0x95cba8] [qm-qe-1:06059] [11] pw.x[0x95cad4] [qm-qe-1:06059] [12] pw.x[0x95b20b] [qm-qe-1:06059] [13] pw.x[0x9764e0] [qm-qe-1:06059] [14] pw.x[0x70091a] [qm-qe-1:06059] [15] pw.x[0x6fa425] [qm-qe-1:06059] [16] pw.x[0x72c5ec] [qm-qe-1:06059] [17] pw.x[0x4caa55] [qm-qe-1:06059] [18] pw.x[0x1a03326] [qm-qe-1:06059] [19] /usr/lib64/libc.so.6(__libc_start_main+0xf3)[0x7fed3e9bf803] [qm-qe-1:06059] [20] pw.x[0x4ca7fe] [qm-qe-1:06059] *** End of error message *** -------------------------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun noticed that process rank 0 with PID 0 on node qm-qe-1 exited on signal 6 (Aborted). Please assist. Thank you! — Chandan Kumar Choudhury, PhD Senior Scientist (Computational Science) Prescience.in > On Mar 15, 2021, at 6:13 PM, Pietro Bonfa' <pietro.bo...@unipr.it> wrote: > > Dear Chandan, > > your problem is likely due to the massive over-subscription of your > resources, as shown by the following line > > On 3/15/21 12:55 PM, Chandan Kumar Choudhury wrote: >> Parallel version (MPI & OpenMP), running on 2304 processor cores > > > I would start with pure MPI parallelism by prepending > > export OMP_NUM_THREADS=1 > > in your job scripts. > > Best, > Pietro > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users