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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="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16383.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16383.html</a><br>
</span></p>
<div class="moz-cite-prefix">On 10/10/2017 9:09 AM, Luigi Maduro -
TNW wrote:<br>
</div>
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<div class="WordSection1">
<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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Traceback (most recent call
last):<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> write_xsf_grid(xcrzeilen,
gridmatrix)<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">NLVDW END (case.inxsf created)<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">[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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Child with myid of 19
has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">'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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 19 LAPW0-Error. Check
file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">application called
MPI_Abort(MPI_COMM_WORLD, 1714408384) - process 19<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Child with myid of 16
has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">'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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 16 LAPW0-Error. Check
file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Child with myid of 18
has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">'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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 18 LAPW0-Error. Check
file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Child with myid of 12
has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">'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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 12 LAPW0-Error. Check
file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Child with myid of 15
has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">'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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 15 LAPW0-Error. Check
file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Child with myid of 17
has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">'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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 17 LAPW0-Error. Check
file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Child with myid of 13
has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">'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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 13 LAPW0-Error. Check
file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">application called
MPI_Abort(MPI_COMM_WORLD, -1249474368) - process 16<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">application called
MPI_Abort(MPI_COMM_WORLD, -1730723776) - process 12<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">application called
MPI_Abort(MPI_COMM_WORLD, 58291520) - process 18<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">Child with myid of 14
has an error<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB">'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
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"> 14 LAPW0-Error. Check
file lapw0.error and case.output0*.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-size:10.0pt;font-family:"Lucida
Console"" lang="EN-GB"><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</span></p>
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