[Wien] Problem with prepare_xsf_lapw

[Gavin Abo]

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

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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