<div dir="ltr">Dear all, <div><br></div><div>I am trying to calculate SCF for graphene (2D bulk) using 16 processors. I am having following errors. I am attaching Input and PBS file at the bottom of email. </div><div>Thanks. </div><div><br></div><div><u>Error : </u></div><div><br></div><div><div>--------------------------------------------------------------------------</div><div>MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD </div><div>with errorcode 1.</div><div><br></div><div>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</div><div>You may or may not see output from other processes, depending on</div><div>exactly when Open MPI kills them.</div></div><div><br></div><div><u>Inside output file: </u></div><div><br></div><div><div>Program PWSCF v.5.1 starts on 9Apr2016 at 12:38:21 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Parallel version (MPI), running on 16 processors</div><div> R & G space division: proc/nbgrp/npool/nimage = 16</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><div> Error in routine read_input (2): opening input file</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> stopping ...</div><div><br></div></div><div>This error message is repeated 16 times from each processors. </div><div><br></div><div><u>My input file:</u></div><div><u><br></u></div><div><div>&CONTROL</div><div><span class="" style="white-space:pre"> </span>calculation = 'scf'</div><div><span class="" style="white-space:pre"> </span>restart_mode='from_scratch',</div><div><span class="" style="white-space:pre"> </span>prefix='graphene',</div><div><span class="" style="white-space:pre"> </span>pseudo_dir = '/home/kmohsi1/QE/',</div><div><span class="" style="white-space:pre"> </span>outdir='./',</div><div>/</div><div>&SYSTEM</div><div><span class="" style="white-space:pre"> </span>ibrav= 0, <span class="" style="white-space:pre"> </span>celldm(1) =4.7375, <span class="" style="white-space:pre"> n</span>at= 2, <span class="" style="white-space:pre"> </span>ntyp= 1,</div><div><span class="" style="white-space:pre"> </span>ecutwfc =70.0, <span class="" style="white-space:pre"> </span>ecutrho=560.0, <span class="" style="white-space:pre"> </span>occupations='smearing',</div><div><span class="" style="white-space:pre"> </span>nbnd = 8, <span class="" style="white-space:pre"> </span>degauss=0.1,<span class="" style="white-space:pre"> </span>exxdiv_treatment = 'gygi-baldereschi' ,</div><div>/</div><div>&ELECTRONS</div><div><span class="" style="white-space:pre"> </span>diagonalization='david', <span class="" style="white-space:pre"> </span>electron_maxstep = 100,</div><div><span class="" style="white-space:pre"> </span>mixing_mode = 'plain', <span class="" style="white-space:pre"> </span>mixing_beta = 0.7,</div><div><span class="" style="white-space:pre"> </span>conv_thr = 1.0d-2,</div><div>/</div><div><br></div><div>CELL_PARAMETERS alat </div><div> 1.000000000 0.000000000 0.000000000 </div><div> 0.500000000 0.866025400 0.000000000 </div><div> 0.000000000 0.000000000 12.000000000 </div><div>ATOMIC_SPECIES</div><div> C 12.00000 C.pz-rrkjus.UPF </div><div>ATOMIC_POSITIONS alat </div><div> C 0.000000000 0.00000000 0.000000</div><div> C 0.000000000 0.5773503 0.000000</div><div> </div><div>K_POINTS tpiba_b</div><div><span class="" style="white-space:pre"> </span>4</div><div><span class="" style="white-space:pre"> </span>0.0000000 0.0000000 0.000 10</div><div><span class="" style="white-space:pre"> </span>1.0000000 0.0000000 0.000 10</div><div><span class="" style="white-space:pre"> </span>1.0000000 0.5773503 0.000 10</div><div><span class="" style="white-space:pre"> </span>0.0000000 0.0000000 0.000 10<span class="" style="white-space:pre"> </span></div></div><div><br></div><div><u>For job submission I used following PBS file, </u></div><div><br></div><div><div>#!/bin/bash</div><div>#PBS -l nodes=1:ppn=16</div><div>#PBS -l walltime=00:05:00</div><div>#PBS -q workq</div><div>#PBS -A hpc_graphene01</div><div>BIN_DIR=$ESPRESSO_ROOT/bin</div><div>mpirun -np 16 $BIN_DIR/pw.x -i <a href="http://gr.in">gr.in</a> </div></div><div><br></div><div>I appreciate any help, suggestion or comments. If I am missing any necessary postfix or prefix in PBS command, please remind me. </div><div><br></div><div>Thanks. </div><div>-- <br><div class="gmail_signature"><font style="font-family:verdana,helvetica,sans-serif;font-style:italic" size="2"><span style="font-weight:bold"><br>K. M. MOHSIN<br></span>PhD candidate</font></div><div class="gmail_signature"><font style="font-family:verdana,helvetica,sans-serif;font-style:italic" size="2">Dept. of Electrical and Computer Engineering,<br>Louisiana State University, Baton Rouge, LA. U.S.A.<br>Phone : +1 (832) 868 8371</font><div style="display:inline"></div></div>
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