<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=""><div class=""><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Hello QE users:</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">I get the following errors with running pw.x on a 96 GM RAM AMD EPYC machine</span></div><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" class=""><span style="font-size: 17px;" class="">free(): invalid next size (fast)<br class=""></span></font><br class=""></span></div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">Is this because of RAM or incorrect compilation of QE? Any suggestions would be very helpful.</span></div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">Thank you!</span></div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class="">Snippet of output file:</span></div><div style="margin: 0px; line-height: normal; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class=""><br class=""></span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class=""></span></div><div style="margin: 0px; font-size: 17px; 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: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Program PWSCF v.6.7MaX starts on 15Mar2021 at 6: 3:30</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> This program is part of the open-source Quantum ESPRESSO suite</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> for quantum simulation of materials; please cite</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> URL <a href="http://www.quantum-espresso.org" class="">http://www.quantum-espresso.org</a>",</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> in publications or presentations arising from this work. More details at</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> <a href="http://www.quantum-espresso.org/quote" class="">http://www.quantum-espresso.org/quote</a></span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Parallel version (MPI & OpenMP), running on 2304 processor cores</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Number of MPI processes: 48</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Threads/MPI process: 48</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> MPI processes distributed on 1 nodes</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> R & G space division: proc/nbgrp/npool/nimage = 48</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Waiting for input...</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Reading input from standard input</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Warning: card &CELL ignored</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Warning: card / ignored</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Current dimensions of program PWSCF are:</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Max number of different atomic species (ntypx) = 10</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Max number of k-points (npk) = 40000</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Max angular momentum in pseudopotentials (lmaxx) = 3</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> gamma-point specific algorithms are used</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Subspace diagonalization in iterative solution of the eigenvalue problem:</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> one sub-group per band group will be used</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)</span></div></div><div class=""><div style="margin: 0px; font-size: 17px; 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: 17px; 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><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class=""><br class=""></span></div><div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Dense grid: 3519231 G-vectors FFT dimensions: ( 240, 240, 240)</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Smooth grid: 890216 G-vectors FFT dimensions: ( 160, 160, 160)</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Estimated max dynamical </span><span style="font-variant-ligatures: no-common-ligatures; color: #a8a8a8; background-color: #0000ff" class="">RAM</span><span style="font-variant-ligatures: no-common-ligatures" class=""> per process > 168.49 MB</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Estimated total dynamical </span><span style="font-variant-ligatures: no-common-ligatures; color: #a8a8a8; background-color: #0000ff" class="">RAM</span><span style="font-variant-ligatures: no-common-ligatures" class=""> > 7.90 GB</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255); min-height: 24px;" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Atomic positions and unit cell read from directory:</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> ./PEO_tri.save/</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Message from routine qexsd_readschema :</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> xml data file ./PEO_tri.save/data-file-schema.xml not found</span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures" class=""> Nothing found: using input atomic positions and unit cell</span></div><div style="margin: 0px; font-size: 17px; 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: 17px; 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; line-height: normal; background-color: rgb(255, 255, 255);" class=""><span style="font-variant-ligatures: no-common-ligatures;" class=""><font face="Noto Mono" class=""><span style="font-size: 17px;" class=""> Writing output data file ./PEO_tri.save/<br class="">free(): invalid next size (fast)<br class="">[qm-qe-1:04802] *** Process received signal ***<br class="">[qm-qe-1:04802] Signal: Aborted (6)<br class="">[qm-qe-1:04802] Signal code: (-6)<br class="">[qm-qe-1:04802] [ 0] /usr/lib64/libpthread.so.0(+0x12b30)[0x7fc5013e7b30]<br class="">[qm-qe-1:04802] [ 1] /usr/lib64/libc.so.6(gsignal+0x10f)[0x7fc50104984f]<br class="">[qm-qe-1:04802] [ 2] /usr/lib64/libc.so.6(abort+0x127)[0x7fc501033c45]<br class="">[qm-qe-1:04802] [ 3] /usr/lib64/libc.so.6(+0x7a9d7)[0x7fc50108c9d7]<br class="">[qm-qe-1:04802] [ 4] /usr/lib64/libc.so.6(+0x81ddc)[0x7fc501093ddc]<br class="">[qm-qe-1:04802] [ 5] /usr/lib64/libc.so.6(+0x83778)[0x7fc501095778]<br class="">[qm-qe-1:04802] [ 6] /home/chandan_prescience_in/softwares/aocc-compiler-2.3.0/lib/libflang.so(f90_dealloc03a_i8+0xad)[0x7fc5029909dd]<br class="">[qm-qe-1:04802] [ 7] pw.x[0x12db14a]<br class="">[qm-qe-1:04802] [ 8] pw.x[0x1248b93]<br class="">[qm-qe-1:04802] [ 9] pw.x[0x95cdd0]<br class="">[qm-qe-1:04802] [10] pw.x[0x95cba8]<br class="">[qm-qe-1:04802] [11] pw.x[0x95cad4]<br class="">[qm-qe-1:04802] [12] pw.x[0x95b20b]<br class="">[qm-qe-1:04802] [13] pw.x[0x9764e0]<br class="">[qm-qe-1:04802] [14] pw.x[0x70091a]<br class="">[qm-qe-1:04802] [15] pw.x[0x6fa425]<br class="">[qm-qe-1:04802] [16] pw.x[0x72c5ec]<br class="">[qm-qe-1:04802] [17] pw.x[0x4caa55]<br class="">[qm-qe-1:04802] [18] pw.x[0x1a03326]<br class="">[qm-qe-1:04802] [19] /usr/lib64/libc.so.6(__libc_start_main+0xf3)[0x7fc501035803]<br class="">[qm-qe-1:04802] [20] pw.x[0x4ca7fe]<br class="">[qm-qe-1:04802] *** 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=""><br class=""></span></font><br class=""></span></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><br class=""></div><div style="margin: 0px; font-size: 17px; line-height: normal; font-family: 'Noto Mono'; background-color: rgb(255, 255, 255);" class=""><br class=""></div></span></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;">--<br class="">Chandan Kumar Choudhury, PhD<br class="">Senior Scientist (Computational Science)<br class="">Prescience.in</div></div>
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