[Wien] nlvdw crash with wirn2k_18.2

[Dr. K. C. Bhamu]

Hii Tran,

Sorry for the late reply.

Yes, I see the problem is in parallel calculation only.

.machine file for nlvdw is empty while other machine files looks okay.

Kind
Bhamu





On Sat, Sep 29, 2018 at 6:10 PM <tran at theochem.tuwien.ac.at> wrote:

> I don't know what could be the problem. Does it occur only in parallel
> or only with min_lapw?
>
>
> On Thursday 2018-09-27 22:56, Dr. K. C. Bhamu wrote:
>
> >Date: Thu, 27 Sep 2018 22:56:41
> >From: Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at>
> >Subject: [Wien] nlvdw crash with wirn2k_18.2
> >
> >Dear Dr. Tran,
> >
> >This is for nlvdw (optB88_vdw)  with Wien2k_18.2.
> >
> >I encountered the similar error that some one has already reported [1].
> >error messages [2].
> >
> >I see lnsmax is already update to 5 in latest Wien2k version. I also
> tried to increase it upto 6 but it does not solve the problem.
> >
> >I am having mkl version 2013 with fftw3.
> >
> >cell optimization with
> >min_lapw -j "run_lapw -ec 0.00001  -cc 0.0001 -p -fc 1 -i 100 -nlvdw"
> >-----------------------case.in0---------------------
> >TOT  EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA
> (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
> >NR2V      IFFT      (R2V)
> >   90   90   90    2.00  1    min IFFT-parameters, enhancement factor,
> iprint
> >
> >
> >[1].
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17712.html
> >[2].
> >a.
> >running nlvdw in single mode
> >**  nlvdw crashed!
> >24.875u 0.054s 0:26.00 95.8%    0+0k 0+72io 192pf+0w
> >error: command   /home/kcbhamu/Wien2k_18/nlvdwpara nlvdw.def   failed
> >
> >>   stop error
> >
> >b.
> >cat *error
> >**  Error in Parallel nlvdw
> >**  nlvdw STOPPED at Fri Sep 28 02:04:49 IST 2018
> >**  check ERROR FILES!
> >
> >c.
> >DSTART ENDS
> >DSTART ENDS
> >DSTART ENDS
> >cat: No match.
> >grep: *scf1*: No such file or directory
> >grep: lapw2*.error: No such file or directory
> >
> >Please let me know what addition information I can provide.
> >
> >Kind regards
> >
> >Bhamu
> >
> >
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