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<p class="MsoNormal"><span lang="EN-GB">Dear WIEN2k users,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></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.
<o:p></o:p></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.<o:p></o:p></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:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Traceback (most recent call last):<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> File "/home/WIEN2k_2/prepare_xsf_lapw", line 360, in <module><o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> write_xsf_grid(xcrzeilen, gridmatrix)<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> File "/home/WIEN2k_2/prepare_xsf_lapw", line 299, in write_xsf_grid<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> rho = open(os.path.basename(os.getcwd())+".rho_"+str(i+1),"r")<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">IOError: [Errno 2] No such file or directory: 'case.rho_74'<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">NLVDW END (case.inxsf created)<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">[1] Done mpirun -np 20 -machinefile .machinenlvdw /home/WIEN2k_2/nlvdw_mpi nlvdw.def >> .time00<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Child with myid of 19 has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> 19 LAPW0-Error. Check file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">application called MPI_Abort(MPI_COMM_WORLD, 1714408384) - process 19<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Child with myid of 16 has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> 16 LAPW0-Error. Check file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Child with myid of 18 has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> 18 LAPW0-Error. Check file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Child with myid of 12 has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> 12 LAPW0-Error. Check file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Child with myid of 15 has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> 15 LAPW0-Error. Check file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Child with myid of 17 has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> 17 LAPW0-Error. Check file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Child with myid of 13 has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> 13 LAPW0-Error. Check file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">application called MPI_Abort(MPI_COMM_WORLD, -1249474368) - process 16<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">application called MPI_Abort(MPI_COMM_WORLD, -1730723776) - process 12<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">application called MPI_Abort(MPI_COMM_WORLD, 58291520) - process 18<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">Child with myid of 14 has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console"">'LAPW0' - R2V files not present, which are required for mBJ or NLvdW<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""> 14 LAPW0-Error. Check file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span lang="EN-GB" style="font-size:10.0pt;font-family:"Lucida Console""><o:p> </o:p></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.<o:p></o:p></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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">Any help is appreciated!<br>
Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">Luigi Maduro<o:p></o:p></span></p>
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