The input scripts in support of the query raised in earlier reply are attached here.
On Thu, Nov 9, 2017 at 10:37 PM, B S Bhushan <[email protected]> wrote: > Dear Dr. Andea Thank you so much. > > Dear Dr. Lorenzo, YES I read your mail, and I replied with thanks as well. > > I am facing a new problem with *QE-6.2* on my supercomputer account. > > I had run a SCF for doped graphene structure with 48 atoms, and then tried > to run NSCF calculation (I wanted to calculate DOS ultimately). > The NSCF calculation stopped in between because the calculation has already* > consumed 80 GB* and the disk ran out of memory. > I am a bit surprised... because I have never seen an NSCF calculation > taking too much of memory before. > I am not getting why this case has happened. > > Can any of u plz suggest. > > I am very thankful for your precious time and knowledge. > > > Sincerely, > B S Bhushan > ABV-IIITM Gwalior, India. > > > > On Tue, Nov 7, 2017 at 4:10 PM, Lorenzo Paulatto <[email protected]> > wrote: > >> Dear BS, >> Did you read my email? Was it not clear at some point? >> >> Kind regards >> >> -- >> Lorenzo Paulatto >> Written on a virtual keyboard with real fingers >> >> On 7 Nov 2017 10:37 a.m., "B S Bhushan" <[email protected]> wrote: >> >> Seems like the dos.x of QE-6.2 can not find xml data from NSCF produced >> using QE-6.1. >> The following error was shown, >> >> ------------------------------------------------------------ >> ------------------------------------------------------------ >> ------------------------------------------------------------ >> Program DOS v.6.2 (svn rev. 13949:13950) starts on 7Nov2017 at 13:22:50 >> >> This program is part of the open-source Quantum ESPRESSO suite >> for quantum simulation of materials; please cite >> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); >> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); >> >> URL http://www.quantum-espresso.org";, >> in publications or presentations arising from this work. More >> details at >> http://www.quantum-espresso.org/quote >> >> Parallel version (MPI), running on 1 processors >> >> MPI processes distributed on 1 nodes >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> %%%%%%%%%%%%%%%%%%% >> Error in routine pw_readschemafile (1): >> xml data file not found >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> %%%%%%%%%%%%%%%%%%% >> >> stopping ... >> ------------------------------------------------------------ >> -------------- >> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD >> with errorcode 1. >> >> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. >> You may or may not see output from other processes, depending on >> exactly when Open MPI kills them. >> ------------------------------------------------------------ >> -------------- >> ------------------------------------------------------------ >> ------------------------------------------------------------ >> ----------------------------------------------------------------------- >> >> >> *should I do the VC-relax and NSCF again using QE-6.2 ??????????????* >> >> Please Suggest... >> >> Thank you very much for your kind support. >> >> Sincerely, >> B S Bhushan >> Ph.D Scholar, >> ABV-IIITM Gwalior, India. >> >> >> On Tue, Nov 7, 2017 at 11:41 AM, B S Bhushan <[email protected]> >> wrote: >> >>> Thank you very very much Dr. Andrea. >>> >>> I have a question sir... >>> If I install the QE-6.2 on my supercomputer and run dos.x directly on >>> the NSCF outputs produced using QE-6.1 will it work properly. >>> Or I have to do VC-relax and NSCF again using QE-6.2. >>> >>> Please suggest... Your answer will save a lot of time for time. >>> >>> Thank you so so much for your precious time and knowledge. >>> >>> Sincerely, >>> B S Bhushan >>> >>> On Tue, Nov 7, 2017 at 3:45 AM, Vahid Askarpour <[email protected]> wrote: >>> >>>> I think the input to dos.x (I call it dos.in) looks like this: >>>> >>>> &DOS >>>> outdir='./' >>>> prefix=‘graphene' >>>> fildos=‘graphene.dos', >>>> Emin=-10.0, Emax=16, DeltaE=0.002 >>>> / >>>> >>>> You run dos.x after the nscf run. I think the nscf.in should contain >>>> the relaxed structure. >>>> >>>> For the definition of Emin, Emax and DeltaE, see the online dos.x >>>> manual. >>>> >>>> >>>> Cheers, >>>> >>>> Vahid >>>> >>>> Vahid Askarpour >>>> Department of Physics and Atmospheric Science >>>> Dalhousie University, >>>> Halifax, NS, Canada >>>> >>>> On Nov 6, 2017, at 4:19 PM, B S Bhushan <[email protected]> wrote: >>>> >>>> Dear Experts, >>>> >>>> I am trying to extract the DOS profiles for some graphene systems using >>>> Supercomputing facility. >>>> >>>> First, I performed VC-relax and then NSCF (I have not manually updated >>>> the relaxed coordinates in the nscf input file, since nscf automatically >>>> reads them from previous scf run). Then I tried to execute dos.x, however I >>>> am getting segmentation fault error as shown below. >>>> >>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>>> Program DOS v.6.1 (svn rev. 13369) starts on 6Nov2017 at 23:32:32 >>>> >>>> This program is part of the open-source Quantum ESPRESSO suite >>>> for quantum simulation of materials; please cite >>>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 >>>> (2009); >>>> URL http://www.quantum-espresso.org";, >>>> in publications or presentations arising from this work. More >>>> details at >>>> http://www.quantum-espresso.org/quote >>>> >>>> Parallel version (MPI), running on 16 processors >>>> R & G space division: proc/nbgrp/npool/nimage = 16 >>>> >>>> Info: using nr1, nr2, nr3 values from input >>>> >>>> Info: using nr1, nr2, nr3 values from input >>>> forrtl: severe (174): SIGSEGV, segmentation fault occurred >>>> Image PC Routine Line >>>> Source >>>> dos.x 000000000073A4B1 qexml_module_mp_q 3753 >>>> qexml.f90 >>>> dos.x 000000000055AD27 pw_restart_mp_rea 2101 >>>> pw_restart.f90 >>>> dos.x 00000000005579E4 pw_restart_mp_pw_ 1057 >>>> pw_restart.f90 >>>> dos.x 000000000040A828 read_xml_file_ 240 >>>> read_file.f90 >>>> dos.x 0000000000406331 MAIN__ 95 >>>> dos.f90 >>>> dos.x 000000000040621C Unknown Unknown >>>> Unknown >>>> libc.so.6 0000003FF541ECDD Unknown Unknown >>>> Unknown >>>> dos.x 0000000000406119 Unknown Unknown >>>> Unknown >>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>>> >>>> >>>> I am not getting any error, if I run dos.x directly after vc-relax. >>>> However, If I run dos.x after NSCF the error appears. >>>> >>>> The input script for vc-relax, nscf are attached with the mail here. >>>> >>>> I thank you very much for your precious time and knowledge. >>>> >>>> >>>> Sincerely, >>>> B S Bhushan >>>> Ph.D Scholar, >>>> ABV-IIITM Gwalior, India. >>>> >>>> >>>> <graphene.in><graphene_nscf.in>_____________________________ >>>> __________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > >
PnP_new_nscf.in
Description: Binary data
PnP_new_scf.in
Description: Binary data
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