[Wien] Bugs : related to nlvdw calculations

Wed Aug 23 19:15:38 CEST 2017

lapw5 is being launched by prepare_xsw using python (which I am not good
with). On my cluster I could find an indicator in /var/log/messages that
the python command was failing, and intuit from there.

N.B. prepare_xsw should, like the rest of Wien2k, crash gracefully if
something goes wrong and stop further execution -- it does not appear to.

On Wed, Aug 23, 2017 at 12:06 PM, zanat <zanat.kamel at univ-guelma.dz> wrote:

> Thank you for your reading.
> The problem in the parallel is in a nlvdw level because i run the wien2k
> normally without nlvdw option (i run it locally on multi-cores PC), there
> is my .machines file :
> ---------------------------------------------
> lapw0: localhost:4
> nlvdw: localhost:4
>
> 1:localhost:1
> 1:localhost:1
> 1:localhost:1
> 1:localhost:1
>
> granularity:1
> extrafine:1
> ---------------------------------------------------
> and the errors :
>
> kamel at kamel-MS-7915:~/WIEN2k/nlvdw_test/t$ run_lapw -I -fc 1.0 -i 90
> -nlvdw -p
> bash: lapw5: command not found
> ...
> ...
> ...
> bash: lapw5: command not found
> PREPARE_XSF END
> NLVDW END
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW2 - FERMI; weights written
> LAPW2 END
> LAPW2 END
> LAPW2 END
> LAPW2 END
> SUMPARA END
> CORE END
> MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 2 ETEST: 6.4340790500000000 CTEST: .652549
> hup: Command not found.
> bash: lapw5: command not found
> ............
> bash: lapw5: command not found
> PREPARE_XSF END
> NLVDW END
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW2 - FERMI; weights written
> LAPW2 END
> LAPW2 END
> LAPW2 END
> LAPW2 END
> SUMPARA END
> CORE END
> MIXER END
> ec cc and fc_conv 1 1 0
> in cycle 3 ETEST: 3.2304213800000000 CTEST: .604975
> ....
> ...
> ------------------------------------------------------------
> ---------------------------------------------
>
> with the errors repeated as many as : t.output5_1 to t.output5_152, I mean
> 152 times .
> So, is lapw5: command not found is an error or something is wrong as the
> lapw5 command not executed.
>
> ------------------------------
> *From: *"Laurence Marks" <L-marks at northwestern.edu>
> *To: *"A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> *Sent: *Wednesday, August 23, 2017 5:36:40 PM
> *Subject: *Re: [Wien] Bugs : related to nlvdw calculations
>
> The third one is connected to prepare_xsw, and may have two sources:
>
> a) The .machines file. In the parallel case, prepare_xsw reads the lapw1
> lines and can have problems because it makes assumptions about the format.
> You can use a format such as
> 1:node1:4
>
> If you make it more than 4 you may have a problem, and 16 certainly fails.
> I got it to work by trial and error.
>
> b) Something else such as $WIENROOT not being exported to the python
> command that is launched. (This is a guess.)
>
> On Wed, Aug 23, 2017 at 11:30 AM, zanat <zanat.kamel at univ-guelma.dz>
> wrote:
>
>> Dear all,
>> Recently, I found this bugs related to inclusion of the nlvdw corrention
>> to the calculation of band structure of some material in WIEN2k 17.1
>> running at Linux system (intel Xeon Processor) with intel compilers. In the
>> following I report the bugs with their errors and my proposed* fixed
>> bugs, *if found.
>> ------------------------------------------------------------
>> -------------------------
>> 1- the initialisation of lmtmp integer array in SRC_nlvdw/calc_vvdw.F
>>
>> * the error : *Insufficient virtual memory
>>
>> *to Fix :* After the line 41 in SRC_nlvdw/calc_vvdw.F add :
>>           *  lmtmp =0*
>> and recompile a selected package :  nlvdw
>> ------------------------------------------------------------
>> -----------------------------
>> 2- missing of XC_GGA_X_B86_R xc functional in SRC_lapw0/xc_funcs.h  ( for
>> example : if we use rev-vdW-DF2 correction ) :
>> *the errors :*
>> stop in lapw1 with : SELECT - error
>> no energy limits found for atom ..........
>> E-Bottom ...........
>>
>> *to Fix : *just add to SRC_lapw0/xc_funcs.h this line :
>>
>> #define  XC_GGA_X_B86_R        41
>>
>> ------------------------------------------------------------
>> -------------------------------
>> 3- The parallel run with nlvdw correction doesn't work for me
>> with the *errors*:
>>
>> lapw5 : command not found
>>
>> any suggestions.
>>
>> Thanks in advance
>>
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
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>
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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