[Wien] nlvdw crash with wirn2k_18.2

[tran at theochem.tuwien.ac.at]

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
>
>
>