[QE-users] Error while running QE
Chandan Kumar Choudhury
ckchoud at g.clemson.edu
Tue Mar 16 07:13:59 CET 2021
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.bonfa at 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 at lists.quantum-espresso.org
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