<div dir="ltr">Dear all,<div><br></div><div>I am running an nscf calculation for BaRuO3. I need to do the calculation on a dense mesh and I am doing it with 12*12*12 mesh. Calculation is stopping without error after 1058 k-points. I tried several times. Each time it is stopping exactly at this point.</div><div><br></div><div>The only error is related to mpirun. Can anybody guide me in this regard.</div><div><br></div><div><div>mpirun.openmpi: killing job...</div><div><br></div><div>--------------------------------------------------------------------------</div><div>mpirun.openmpi noticed that process rank 0 with PID 25421 on node viper6 exited on signal 0 (Unknown signal 0).</div><div>--------------------------------------------------------------------------</div><div>forrtl: error (78): process killed (SIGTERM)</div><div><br></div><div>Stack trace terminated abnormally.</div><div>forrtl: error (78): process killed (SIGTERM)</div><div><br></div><div><div class="gmail_signature"><div dir="ltr"><font color="#000000" style><font color="#cc33cc">Here is my input file.</font><br><br><div dir="ltr" style> &CONTROL</div><div dir="ltr" style> title = 'baruo3_6H' ,</div><div dir="ltr" style> calculation = 'nscf' ,</div><div dir="ltr" style> restart_mode = 'restart' ,</div><div dir="ltr" style> outdir = './tmp/' ,</div><div dir="ltr" style> pseudo_dir = '/home/dasari/chaitanya/ARuO3/'</div><div dir="ltr" style> prefix = 'baruo3_6H' ,</div><div dir="ltr" style> verbosity = 'high' ,</div><div dir="ltr" style> /</div><div dir="ltr" style> &SYSTEM</div><div dir="ltr" style> ibrav = 0,</div><div dir="ltr" style> nat = 30,</div><div dir="ltr" style> ntyp = 8,</div><div dir="ltr" style> nbnd = 138,</div><div dir="ltr" style> ecutwfc = 80 ,</div><div dir="ltr" style> ecutrho = 640,</div><div dir="ltr" style> nosym = .true.</div><div dir="ltr" style> noinv = .true.</div><div dir="ltr" style> occupations = 'smearing' ,</div><div dir="ltr" style> degauss = 0.01,</div><div dir="ltr" style> smearing = 'marzari-vanderbilt' ,</div><div dir="ltr" style> /</div><div dir="ltr" style> &ELECTRONS</div><div dir="ltr" style> electron_maxstep = 150,</div><div dir="ltr" style> conv_thr = 1.D-6 ,</div><div dir="ltr" style> mixing_beta = 0.3 ,</div><div dir="ltr" style> /</div><div dir="ltr" style><br></div><div dir="ltr" style>ATOMIC_SPECIES</div><div dir="ltr" style> Ru1 101.0700 Ru.pbe-n-van.UPF</div><div dir="ltr" style> Ru2 101.0700 Ru.pbe-n-van.UPF</div><div dir="ltr" style> Ru3 101.0700 Ru.pbe-n-van.UPF</div><div dir="ltr" style> Ru4 101.0700 Ru.pbe-n-van.UPF</div><div dir="ltr" style> Ru5 101.0700 Ru.pbe-n-van.UPF</div><div dir="ltr" style> Ru6 101.0700 Ru.pbe-n-van.UPF</div><div dir="ltr" style><div dir="ltr"> O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF</div><div dir="ltr"> Ba 137.3270 Ba.pbe-nsp-van.UPF</div><div dir="ltr"><br></div><div dir="ltr">CELL_PARAMETERS (angstrom)</div><div dir="ltr"> 5.780085065 0.000000000 0.000000000</div><div dir="ltr"> -2.890042533 5.005700499 0.000000000</div><div dir="ltr"> 0.000000000 -0.000000000 14.390388777</div><div dir="ltr"><br></div><div dir="ltr">ATOMIC_POSITIONS (angstrom)</div><div dir="ltr">Ba 0.000000000 0.000000000 3.597620256</div><div dir="ltr">Ba -0.000000000 3.337133666 1.261385694</div><div dir="ltr">Ru1 0.000000000 -0.000000000 0.000010824</div><div dir="ltr">Ru2 -0.000000000 3.337133666 9.507781881</div><div dir="ltr">O 2.889929794 0.051561070 3.597585805</div><div dir="ltr">O 2.890175578 3.357534669 1.177259417</div><div dir="ltr">Ba -0.000000000 -0.000000000 10.792804014</div><div dir="ltr">Ba 2.890042533 1.668566833 8.456563119</div><div dir="ltr">Ba -0.000000000 3.337133666 5.933816565</div><div dir="ltr">Ba 2.890042533 1.668566833 13.128989623</div><div dir="ltr">Ru3 0.000000000 0.000000000 7.195197992</div><div dir="ltr">Ru4 2.890042533 1.668566833 2.312583799</div><div dir="ltr">Ru5 -0.000000000 3.337133666 12.077794997</div><div dir="ltr">Ru6 2.890042533 1.668566833 4.882588360</div><div dir="ltr">O 1.400317918 2.528529609 10.792794840</div><div dir="ltr">O 4.290466964 2.476972086 3.597585805</div><div dir="ltr">O 0.000112703 4.954146585 10.792794840</div><div dir="ltr">O 1.489730830 2.477167342 3.597585805</div><div dir="ltr">O -1.400430611 2.528724803 10.792794840</div><div dir="ltr">O -1.462626683 4.181735060 8.372457146</div><div dir="ltr">O 1.427286958 0.824198140 1.177259417</div><div dir="ltr">O -0.000132918 1.648161107 8.372457146</div><div dir="ltr">O 4.352665062 0.823967699 1.177259417</div><div dir="ltr">O 1.462759601 4.181504840 8.372457146</div><div><div>O 1.427283972 0.824196225 6.017937372</div><div>O -0.000132955 1.648163260 13.213132136</div><div>O 4.352668214 0.823966071 6.017937372</div><div>O 1.462757755 4.181503731 13.213132136</div><div>O 2.890175413 3.357538213 6.017937372</div><div>O -1.462624800 4.181734016 13.213132136</div><div><br></div><div>K_POINTS crystal</div><div>1728</div></div><div>.....1728 K points generated using <a href="http://k-mesh.pl">k-mesh.pl</a> will follow from here</div><div><br></div><div>Thanking you for your help,</div><div>Sincerely,<br>Sharma.</div></div><div style="color:rgb(204,51,204)"><br></div><br><br><br><br></font><font color="#cc33cc">********************************************************</font><br><font size="2"><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:'times new roman',serif">Prof. Pati'</span></b>s group,<br><span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br><span style="color:rgb(204,51,204)">*********************************************************</span><br></div></div></div>
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