[Wien] Bugs : related to nlvdw calculations

Wed Aug 23 19:38:19 CEST 2017

i will try to trace back the errors, and i will see what i will find. 
Thank yo 

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 6:15:38 PM 
Subject: Re: [Wien] Bugs : related to nlvdw calculations 

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: 

BQ_BEGIN

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 
Co-Editor, Acta Cryst A 

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BQ_END

-- 
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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