Hello QE users: I get the following errors with running pw.x on a 96 GM RAM AMD EPYC machine free(): invalid next size (fast)
Is this because of RAM or incorrect compilation of QE? Any suggestions would be very helpful. Thank you! Snippet of output file: Program PWSCF v.6.7MaX starts on 15Mar2021 at 6: 3:30 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 2304 processor cores Number of MPI processes: 48 Threads/MPI process: 48 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) ... … Dense grid: 3519231 G-vectors FFT dimensions: ( 240, 240, 240) Smooth grid: 890216 G-vectors FFT dimensions: ( 160, 160, 160) Estimated max dynamical RAM per process > 168.49 MB Estimated total dynamical RAM > 7.90 GB Atomic positions and unit cell read from directory: ./PEO_tri.save/ Message from routine qexsd_readschema : xml data file ./PEO_tri.save/data-file-schema.xml not found Nothing found: using input atomic positions and unit cell ... ... Writing output data file ./PEO_tri.save/ free(): invalid next size (fast) [qm-qe-1:04802] *** Process received signal *** [qm-qe-1:04802] Signal: Aborted (6) [qm-qe-1:04802] Signal code: (-6) [qm-qe-1:04802] [ 0] /usr/lib64/libpthread.so.0(+0x12b30)[0x7fc5013e7b30] [qm-qe-1:04802] [ 1] /usr/lib64/libc.so.6(gsignal+0x10f)[0x7fc50104984f] [qm-qe-1:04802] [ 2] /usr/lib64/libc.so.6(abort+0x127)[0x7fc501033c45] [qm-qe-1:04802] [ 3] /usr/lib64/libc.so.6(+0x7a9d7)[0x7fc50108c9d7] [qm-qe-1:04802] [ 4] /usr/lib64/libc.so.6(+0x81ddc)[0x7fc501093ddc] [qm-qe-1:04802] [ 5] /usr/lib64/libc.so.6(+0x83778)[0x7fc501095778] [qm-qe-1:04802] [ 6] /home/chandan_prescience_in/softwares/aocc-compiler-2.3.0/lib/libflang.so(f90_dealloc03a_i8+0xad)[0x7fc5029909dd] [qm-qe-1:04802] [ 7] pw.x[0x12db14a] [qm-qe-1:04802] [ 8] pw.x[0x1248b93] [qm-qe-1:04802] [ 9] pw.x[0x95cdd0] [qm-qe-1:04802] [10] pw.x[0x95cba8] [qm-qe-1:04802] [11] pw.x[0x95cad4] [qm-qe-1:04802] [12] pw.x[0x95b20b] [qm-qe-1:04802] [13] pw.x[0x9764e0] [qm-qe-1:04802] [14] pw.x[0x70091a] [qm-qe-1:04802] [15] pw.x[0x6fa425] [qm-qe-1:04802] [16] pw.x[0x72c5ec] [qm-qe-1:04802] [17] pw.x[0x4caa55] [qm-qe-1:04802] [18] pw.x[0x1a03326] [qm-qe-1:04802] [19] /usr/lib64/libc.so.6(__libc_start_main+0xf3)[0x7fc501035803] [qm-qe-1:04802] [20] pw.x[0x4ca7fe] [qm-qe-1:04802] *** 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). -------------------------------------------------------------------------- -- Chandan Kumar Choudhury, PhD Senior Scientist (Computational Science) Prescience.in
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