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.ka...@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@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-ma...@northwestern.edu> > *To: *"A Mailing list for WIEN2k users" <wien@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.ka...@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 > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=n2wgufj7cjO9m8MbHawTNmucTSwbNWxmcj16SPF28aI&s=7p61h-j7nXP1p6HZ7V7ffcR5wWOvaCLxoq7240l2Rlw&e=> > Co-Editor, Acta Cryst A > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > -- 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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