[Wien] nlvdw crash with wirn2k_18.2

[Gavin Abo]

In your post below, however, it says the nlvdw portion of the 
calculation is running serial not parallel (i.e., running nlvdw in 
single mode).

The .machinenlvdw being empty is most likely because the nlvdw line 
explained in the WIEN2k 18.2 usersguide is missing in your .machines file.

Similar to how you have lapw0 running mpi in your job script, do you 
have nlvdw setup in a similar way.  For example, perhaps something like:

# example for an MPI parallel nlvdw
echo -n 'nlvdw:' >> .machines
i=1
while [ $i -lt $aa ]
  do
         p=`cat $PBS_NODEFILE |head -$i | tail -1`
         echo -n $p':1  ' >>.machines
         ((i++))
  done

On 10/3/2018 4:34 AM, Dr. K. C. Bhamu wrote:
> 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 
> <mailto: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
>     <mailto:kcbhamu85 at gmail.com>>
>     >Reply-To: A Mailing list for WIEN2k users
>     <wien at zeus.theochem.tuwien.ac.at
>     <mailto:wien at zeus.theochem.tuwien.ac.at>>
>     >To: A Mailing list for WIEN2k users
>     <Wien at zeus.theochem.tuwien.ac.at
>     <mailto: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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