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.
--- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Oct 10, 2017 21:53, "Gavin Abo" <gs...@crimson.ua.edu> wrote: > I suspect that the LAPW0 error comes first before the case.rho_74 error. > However, I could be wrong as I'm not that familiar with the nlvdw > calculations. > > It would help a little to know where those error appear. The standard > output/error file from the job? > > R2V files not present, which are required for mBJ or NLvdW => I think this > indicates that it cannot find the file case.r2v_nlvdw. > > 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 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. > > 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? > > What about the case.dayfile? Is there any "input conversion error" for > case.r2v_nlvdw like in the post at the following link: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16383.html > <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=> > On 10/10/2017 9:09 AM, Luigi Maduro - TNW wrote: > > Dear WIEN2k users, > > > > 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. > > 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. > > 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: > > > > Traceback (most recent call last): > > File "/home/WIEN2k_2/prepare_xsf_lapw", line 360, in <module> > > write_xsf_grid(xcrzeilen, gridmatrix) > > File "/home/WIEN2k_2/prepare_xsf_lapw", line 299, in write_xsf_grid > > rho = open(os.path.basename(os.getcwd())+".rho_"+str(i+1),"r") > > IOError: [Errno 2] No such file or directory: 'case.rho_74' > > NLVDW END (case.inxsf created) > > [1] Done mpirun -np 20 -machinefile > .machinenlvdw /home/WIEN2k_2/nlvdw_mpi nlvdw.def >> .time00 > > Child with myid of 19 has an error > > 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW > > 19 LAPW0-Error. Check file lapw0.error and case.output0*. > > application called MPI_Abort(MPI_COMM_WORLD, 1714408384) - process 19 > > Child with myid of 16 has an error > > 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW > > 16 LAPW0-Error. Check file lapw0.error and case.output0*. > > Child with myid of 18 has an error > > 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW > > 18 LAPW0-Error. Check file lapw0.error and case.output0*. > > Child with myid of 12 has an error > > 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW > > 12 LAPW0-Error. Check file lapw0.error and case.output0*. > > Child with myid of 15 has an error > > 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW > > 15 LAPW0-Error. Check file lapw0.error and case.output0*. > > Child with myid of 17 has an error > > 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW > > 17 LAPW0-Error. Check file lapw0.error and case.output0*. > > Child with myid of 13 has an error > > 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW > > 13 LAPW0-Error. Check file lapw0.error and case.output0*. > > application called MPI_Abort(MPI_COMM_WORLD, -1249474368) - process 16 > > application called MPI_Abort(MPI_COMM_WORLD, -1730723776) - process 12 > > application called MPI_Abort(MPI_COMM_WORLD, 58291520) - process 18 > > Child with myid of 14 has an error > > 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW > > 14 LAPW0-Error. Check file lapw0.error and case.output0*. > > > > > > > > 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. > > 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. > > > > Any help is appreciated! > Regards, > > Luigi Maduro > >
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