<div dir="auto">I cannot remember if Fabien posted a patch, but there are (many) problems with this script if you run it on too many parallel nodes, I don't think you can use more than a few. I think this has already come up on the list.<br><br><div data-smartmail="gmail_signature">---<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent">www.cfw.org/100-percent</a><br>Co-Editor, Acta Cryst A<br> </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Oct 10, 2017 21:53, "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p>I suspect that the <span style="font-size:10.0pt;font-family:"Lucida Console"" lang="EN-GB">
LAPW0</span> error comes first before the case.rho_74 error. However, I could be wrong as I'm not that familiar with the
<span lang="EN-GB">nlvdw calculations.</span></p>
<p><span lang="EN-GB">It would help a little to know where those error appear. The standard output/error file from the job?</span></p>
<p><span lang="EN-GB">R2V files not present, which are required for mBJ or NLvdW => I think this indicates that it cannot find the file case.r2v_nlvdw.</span></p>
<p>What does your case.innlvdw look like? Do you have the "calculation of the potential (T or F)" line set to T. If it set to T, I think it looks for
<span lang="EN-GB">case.r2v_nlvdw. If you have it set, to F, it might look for case.r2v or case.r2v_grr instead. If it cannot find this file, maybe it causes this error.<br>
</span></p>
<p><span lang="EN-GB">16 LAPW0-Error. Check file lapw0.error and case.output0*. => Did you check lapw0.error and case.output files as it says; any warning, error, or something odd (NaN, *, etc.) in them?</span></p>
<p><span lang="EN-GB">What about the case.dayfile? Is there any "input conversion error" for case.r2v_nlvdw like in the post at the following link:</span></p>
<p><span lang="EN-GB"><a class="m_6486427240298401085moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg16383.html&d=DwMD-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=AuhrmqOB9bSJfcBYgk3ZKP6bahK8n7XHznoKWBFdCDw&s=EmHNpQenpXcjoqwuAu2yRLOldVC3PuX6HyaBcL9ZzSM&e=" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16383.html</a><br>
</span></p>
<div class="m_6486427240298401085moz-cite-prefix">On 10/10/2017 9:09 AM, Luigi Maduro - TNW wrote:<br>
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<blockquote type="cite">
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<p class="MsoNormal"><span lang="EN-GB">Dear WIEN2k users,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">I am running WIEN2k 17.1 on Beowulf style clusters with a CentOS 7 Linux system. I am using WIEN2k to get optical properties of MoS2 using the non-local van der Waals functionals in WIEN2k 17.1.
<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">I am using a 2x2x1 supercell with Rkmax=6.5 and 1 kpoint under the influence of the optB88-vdW functional. I have no problems when running the code in sequential mode.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Whenever I try to use parallel computation the code crashes. In order to manage jobs the clusters use the Torque (PBS implementation) queue manager. I have written a bash script (similar to the one in the FAQ page) to
append the nodes in the .machines file. In the calculations I am using 1 node and 20 processors. Whenever I use the –nlvdw switch in the run_lapw command the script crashes. I get the following error:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Traceback (most recent call last):<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> File "/home/WIEN2k_2/prepare_xsf_<wbr>lapw", line 360, in <module><u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> write_xsf_grid(xcrzeilen, gridmatrix)<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> File "/home/WIEN2k_2/prepare_xsf_<wbr>lapw", line 299, in write_xsf_grid<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> rho = open(os.path.basename(os.<wbr>getcwd())+".rho_"+str(i+1),"r"<wbr>)<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">IOError: [Errno 2] No such file or directory: 'case.rho_74'<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">NLVDW END (case.inxsf created)<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">[1] Done mpirun -np 20 -machinefile .machinenlvdw /home/WIEN2k_2/nlvdw_mpi nlvdw.def >> .time00<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Child with myid of 19 has an error<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> 19 LAPW0-Error. Check file lapw0.error and case.output0*.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">application called MPI_Abort(MPI_COMM_WORLD, 1714408384) - process 19<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Child with myid of 16 has an error<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> 16 LAPW0-Error. Check file lapw0.error and case.output0*.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Child with myid of 18 has an error<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> 18 LAPW0-Error. Check file lapw0.error and case.output0*.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Child with myid of 12 has an error<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> 12 LAPW0-Error. Check file lapw0.error and case.output0*.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Child with myid of 15 has an error<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> 15 LAPW0-Error. Check file lapw0.error and case.output0*.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Child with myid of 17 has an error<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> 17 LAPW0-Error. Check file lapw0.error and case.output0*.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Child with myid of 13 has an error<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> 13 LAPW0-Error. Check file lapw0.error and case.output0*.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">application called MPI_Abort(MPI_COMM_WORLD, -1249474368) - process 16<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">application called MPI_Abort(MPI_COMM_WORLD, -1730723776) - process 12<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">application called MPI_Abort(MPI_COMM_WORLD, 58291520) - process 18<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">Child with myid of 14 has an error<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"> 14 LAPW0-Error. Check file lapw0.error and case.output0*.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">I noticed that there is indeed no case.rho_74 file. Additionally the files case.tmp_74, case.output5_74, and case.rho_onedim_74 are missing.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">However, the files case.def_74, case.in5_74 are in the directory where I am doing my calculation. I think there might be something missing in the prepare_xsf_lapw file, but I cannot seem to correct the problem. I cannot
find anything related to the problems I am having with prepare_xsf_lapw in the mailing list.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Any help is appreciated!<br>
Regards,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Luigi Maduro</span></p>
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