<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Thank you Pietro.<div class="">With export OMP_NUM_THREADS=1</div><div class="">I get similar errors:</div><div class=""><br class=""></div><div class=""> </div><br class=""><div class=""><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class=""><font face="Noto Mono" size="1" class=""><br class=""> Program PWSCF v.6.7MaX starts on 16Mar2021 at 4:15:30<br class=""><br class=""> This program is part of the open-source Quantum ESPRESSO suite<br class=""> for quantum simulation of materials; please cite<br class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br class=""> URL <a href="http://www.quantum-espresso.org" class="">http://www.quantum-espresso.org</a>",<br class=""> in publications or presentations arising from this work. More details at<br class=""> <a href="http://www.quantum-espresso.org/quote" class="">http://www.quantum-espresso.org/quote</a><br class=""><br class=""> <font color="#0432ff" class="">Parallel version (MPI & OpenMP), running on 48 processor cores<br class=""> Number of MPI processes: 48<br class=""> Threads/MPI process: </font> 1<br class=""><br class=""> MPI processes distributed on 1 nodes<br class=""> R & G space division: proc/nbgrp/npool/nimage = 48<br class=""> Waiting for input...<br class=""> Reading input from standard input<br class="">Warning: card &CELL ignored<br class="">Warning: card / ignored<br class=""><br class=""> Current dimensions of program PWSCF are:<br class=""> Max number of different atomic species (ntypx) = 10<br class=""> Max number of k-points (npk) = 40000<br class=""> Max angular momentum in pseudopotentials (lmaxx) = 3<br class=""><br class=""> gamma-point specific algorithms are used<br class=""><br class=""> Subspace diagonalization in iterative solution of the eigenvalue problem:<br class=""> one sub-group per band group will be used<br class=""> scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)<br class=""><br class=""><br class=""> Parallelization info<br class=""> --------------------<br class=""> sticks: dense smooth PW G-vecs: dense smooth PW<br class=""> Min 923 369 91 146631 37087 4636<br class=""> Max 926 372 94 146640 37098 4642<br class=""> Sum 44393 17785 4445 7038461 1780431 222607<br class=""><br class=""><br class=""><br class=""> bravais-lattice index = 8<br class=""> lattice parameter (alat) = 47.2432 a.u.<br class=""> unit-cell volume = 105442.7265 (a.u.)^3<br class=""> number of atoms/cell = 30<br class=""> number of atomic types = 3<br class=""> number of electrons = 74.00<br class=""> number of Kohn-Sham states= 44<br class=""> kinetic-energy cutoff = 25.0000 Ry<br class=""> charge density cutoff = 250.0000 Ry<br class=""> scf convergence threshold = 1.0E-06<br class=""> mixing beta = 0.7000<br class=""> number of iterations used = 8 plain mixing<br class=""> energy convergence thresh.= 1.0E-04<br class=""> force convergence thresh. = 1.0E-03<br class=""> Exchange-correlation= PBE<br class=""> ( 1 4 3 4 0 0 0)<br class=""> nstep = 500<br class=""><br class=""><br class=""> celldm(1)= 47.243153 celldm(2)= 1.000000 celldm(3)= 1.000000<br class=""> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br class=""></font><br class=""></span></div><div style="margin: 0px; font-size: 10px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">...</span></div><div style="margin: 0px; font-size: 10px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">...</span></div><font face="Noto Mono" size="1" class=""><font color="#0432ff" class="">free(): invalid next size (fast)<br class="">[qm-qe-1:06059] *** Process received signal ***<br class="">[qm-qe-1:06059] Signal: Aborted (6)<br class="">[qm-qe-1:06059] Signal code: (-6)<br class="">[qm-qe-1:06059] [ 0] /usr/lib64/libpthread.so.0(+0x12b30)[0x7fed3ed71b30]<br class="">[qm-qe-1:06059] [ 1] /usr/lib64/libc.so.6(gsignal+0x10f)[0x7fed3e9d384f]<br class="">[qm-qe-1:06059] [ 2] /usr/lib64/libc.so.6(abort+0x127)[0x7fed3e9bdc45]<br class="">[qm-qe-1:06059] [ 3] /usr/lib64/libc.so.6(+0x7a9d7)[0x7fed3ea169d7]<br class="">[qm-qe-1:06059] [ 4] /usr/lib64/libc.so.6(+0x81ddc)[0x7fed3ea1dddc]<br class="">[qm-qe-1:06059] [ 5] /usr/lib64/libc.so.6(+0x83778)[0x7fed3ea1f778]<br class="">[qm-qe-1:06059] [ 6] /home/chandan_prescience_in/softwares/aocc-compiler-2.3.0/lib/libflang.so(f90_dealloc03a_i8+0xad)[0x7fed4031a9dd]<br class="">[qm-qe-1:06059] [ 7] pw.x[0x12db14a]<br class="">[qm-qe-1:06059] [ 8] pw.x[0x1248b93]<br class="">[qm-qe-1:06059] [ 9] pw.x[0x95cdd0]<br class="">[qm-qe-1:06059] [10] pw.x[0x95cba8]<br class="">[qm-qe-1:06059] [11] pw.x[0x95cad4]<br class="">[qm-qe-1:06059] [12] pw.x[0x95b20b]<br class="">[qm-qe-1:06059] [13] pw.x[0x9764e0]<br class="">[qm-qe-1:06059] [14] pw.x[0x70091a]</font><br class="">[qm-qe-1:06059] [15] pw.x[0x6fa425]<br class="">[qm-qe-1:06059] [16] pw.x[0x72c5ec]<br class="">[qm-qe-1:06059] [17] pw.x[0x4caa55]<br class="">[qm-qe-1:06059] [18] pw.x[0x1a03326]<br class="">[qm-qe-1:06059] [19] /usr/lib64/libc.so.6(__libc_start_main+0xf3)[0x7fed3e9bf803]<br class="">[qm-qe-1:06059] [20] pw.x[0x4ca7fe]<br class="">[qm-qe-1:06059] *** End of error message ***<br class="">--------------------------------------------------------------------------<br class="">Primary job terminated normally, but 1 process returned<br class="">a non-zero exit code. Per user-direction, the job has been aborted.<br class="">--------------------------------------------------------------------------<br class="">--------------------------------------------------------------------------<br class="">mpirun noticed that process rank 0 with PID 0 on node qm-qe-1 exited on signal 6 (Aborted).<br class=""><br class=""></font><div style="margin: 0px; font-size: 10px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> </span></div><div style="margin: 0px; font-size: 10px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-family: 'Noto Sans'; font-size: 15px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 10px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-family: 'Noto Sans'; font-size: 15px;" class="">Please assist.</span></div><div style="margin: 0px; font-size: 10px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-family: 'Noto Sans'; font-size: 15px;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 10px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-family: 'Noto Sans'; font-size: 15px;" class="">Thank you!</span></div></div><div class=""><div class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: 'Noto Sans'; font-size: 15px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;">—</div><div style="color: rgb(0, 0, 0); font-family: 'Noto Sans'; font-size: 15px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><br class="">Chandan Kumar Choudhury, PhD<br class="">Senior Scientist (Computational Science)<br class="">Prescience.in</div></div>
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<br class=""><div><blockquote type="cite" class=""><div class="">On Mar 15, 2021, at 6:13 PM, Pietro Bonfa' <<a href="mailto:pietro.bonfa@unipr.it" class="">pietro.bonfa@unipr.it</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear Chandan,<br class=""><br class="">your problem is likely due to the massive over-subscription of your resources, as shown by the following line<br class=""><br class="">On 3/15/21 12:55 PM, Chandan Kumar Choudhury wrote:<br class=""><blockquote type="cite" class=""> Parallel version (MPI & OpenMP), running on 2304 processor cores<br class=""></blockquote><br class=""><br class="">I would start with pure MPI parallelism by prepending<br class=""><br class="">export OMP_NUM_THREADS=1<br class=""><br class="">in your job scripts.<br class=""><br class="">Best,<br class="">Pietro<br class="">_______________________________________________<br class="">Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" class="">www.max-centre.eu</a>)<br class="">users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class=""><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></div></blockquote></div><br class=""></div></body></html>