[Wien] Error in LAPW1 'Unknow' - SIGSEGV, contact developers
Laurence Marks
L-marks at northwestern.edu
Tue Jan 4 16:28:35 CET 2011
lapw0_mpi does some simple mpi beyond fftw, so if this works this
implies that your mpi is OK. lapw0_mpi does not use scalapack routines
at all.
Ghostbands indicate something different probably unrelated to what you
had before (although who knows). I would redo dstart and maybe
reinitialize, it may be that something is wrong from the previous
errors.
N.B., do you really need spin-polarized for graphene?
On Tue, Jan 4, 2011 at 9:15 AM, Markus Kaukonen <markus.kaukonen at iki.fi> wrote:
> Thank's,
>> does lapw0 -p work (with an appropriate .machines file)
> Yes, lapw0 works (it does not crash). So fftw is not the problem.
> I try to recompile scalapack & blacs.
>
> Ok, did this and ran all the scalapack tests (scalapack-1.8.0) -> all PASSED
>
> Now making some progress :
> With exactly same input as for the serial-run which has no problems
> the parallel version now gives output:
> ---begin file----
> running in /wrk/mkaukone/WIEN2k/gra111
> nodes for this job: n28 n28 n28 n28
> number of processors: 4
> LAPW0 END
> LAPW0 END
> LAPW0 END
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW2 - FERMI; weighs written
> L2main - QTL-B Error
> L2main - QTL-B Error
> L2main - QTL-B Error
> L2main - QTL-B Error
> cp: cannot stat `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp1': No such file or directory
>> stop error
> ---end file----
>
> But now comes a very strange thing:
> In my file case.scf1dn the eigenvalues in parallel and serial runs are
> the same by seven digits, but
> in case.scf1up they differ (outputs are below )
> Can this be some file cleaning issue (my scratch files are not deleted
> by the system) ?
>
> ==> ParaMYpgiscalapck_gra111_Otherghosts//gra111.scf1up <==
> :RKM : MATRIX SIZE 327LOs: 10 RKM= 4.90 WEIGHT= 1.00 PGR:
> EIGENVALUES ARE:
> :EIG00001: -1.8544523 -0.8688028 -0.7941283 -0.4829538 0.1135931
> :EIG00006: 0.1500721 0.2719599 0.2788200 0.3708933 0.5410044
> :EIG00011: 0.7086323 0.7474278 0.8224089 1.3433233 1.3661461
> :EIG00016: 1.5523205 1.8241172 1.8243953 2.0659792 2.1279612
> :EIG00021: 2.1281486 2.4647190 2.4817168 2.4914173
> ********************************************************
>
> :KPT : NUMBER OF K-POINTS: 52
>
> ==> Serial_gra111_NoGhosts/gra111.scf1up <==
> :RKM : MATRIX SIZE 327LOs: 10 RKM= 4.90 WEIGHT= 1.00 PGR:
> EIGENVALUES ARE:
> :EIG00001: -1.8575940 -0.8768598 -0.6989740 -0.6988957 0.1489544
> :EIG00006: 0.2058735 0.2059127 0.2783099 0.3655192 0.4633502
> :EIG00011: 0.5307404 0.6925599 0.8249219 1.3306538 1.3421795
> :EIG00016: 1.5571932 1.8242460 1.8244493 2.0234354 2.1280636
> :EIG00021: 2.1281751 2.4576198 2.4999922
> ********************************************************
>
> :KPT : NUMBER OF K-POINTS: 52
>
>
> My SLmake.inc for scalapack is in the end of this email.
> Any help appreciated...
>
> Markus
>
>
> --www=http://www.iki.fi/markus.kaukonen
> --Markus.Kaukonen at iki.fi
> --office: N102 Nano building FIN-02015 TKK
> --home: Viinirinne 3 F 12, 02630 Espoo, FIN
> --tel: h 045-1242068, w 4518694, 050-5112785
> --Rikos ei kannata, eika maatalous
> --Suomessa. (Paimio 1998) ---
>
> ############################################################################
> #
> # Program: ScaLAPACK
> #
> # Module: SLmake.inc
> #
> # Purpose: Top-level Definitions
> #
> # Creation date: February 15, 2000
> #
> # Modified:
> #
> # Send bug reports, comments or suggestions to scalapack at cs.utk.edu
> #
> ############################################################################
> #
> SHELL = /bin/sh
> #
> # The complete path to the top level of ScaLAPACK directory, usually
> # $(HOME)/SCALAPACK
> #
> home = $(USERAPPL)/scalapack-1.8.0
> #
> # The platform identifier to suffix to the end of library names
> #
> PLAT = LINUX
> #
> # BLACS setup. All version need the debug level (0 or 1),
> # and the directory where the BLACS libraries are
> #
> BLACSDBGLVL = 0
> BLACSdir = $(USERAPPL)/lib
> #
> # MPI setup; tailor to your system if using MPIBLACS
> # Will need to comment out these 6 lines if using PVM
> #
> USEMPI = -DUsingMpiBlacs
> SMPLIB = /v/linux26_x86_64/opt/mvapich2/1.4/lib/libmpich.a
> BLACSFINIT = $(BLACSdir)/libblacsF77init_MPI-LINUX-0.a
> BLACSCINIT = $(BLACSdir)/libblacsCinit_MPI-LINUX-0.a
> BLACSLIB = $(BLACSdir)/libblacs_MPI-LINUX-0.a
> TESTINGdir = $(home)/TESTING
>
> #
> # PVMBLACS setup, uncomment next 6 lines if using PVM
> #
> #USEMPI =
> #SMPLIB = $(PVM_ROOT)/lib/$(PLAT)/libpvm3.a
> #BLACSFINIT =
> #BLACSCINIT =
> #BLACSLIB = $(BLACSdir)/blacs_PVM-$(PLAT)-$(BLACSDBGLVL).a
> #TESTINGdir = $(HOME)/pvm3/bin/$(PLAT)
>
> CBLACSLIB = $(BLACSCINIT) $(BLACSLIB) $(BLACSCINIT)
> FBLACSLIB = $(BLACSFINIT) $(BLACSLIB) $(BLACSFINIT)
>
> #
> # The directories to find the various pieces of ScaLapack
> #
> PBLASdir = $(home)/PBLAS
> SRCdir = $(home)/SRC
> TESTdir = $(home)/TESTING
> PBLASTSTdir = $(TESTINGdir)
> TOOLSdir = $(home)/TOOLS
> REDISTdir = $(home)/REDIST
> REDISTTSTdir = $(TESTINGdir)
> #
> # The fortran and C compilers, loaders, and their flags
> #
> F77 = mpif77
> CC = mpicc
> NOOPT =
> F77FLAGS = -fast $(NOOPT)
> CCFLAGS = -fast
> SRCFLAG =
> F77LOADER = $(F77)
> CCLOADER = $(CC)
> F77LOADFLAGS =
> CCLOADFLAGS =
> #
> # C preprocessor defs for compilation
> # (-DNoChange, -DAdd_, -DUpCase, or -Df77IsF2C)
> #
> CDEFS = -DAdd_ -DNO_IEEE $(USEMPI)
> #
> # The archiver and the flag(s) to use when building archive (library)
> # Also the ranlib routine. If your system has no ranlib, set RANLIB = echo
> #
> ARCH = ar
> ARCHFLAGS = cr
> RANLIB = ranlib
> #
> # The name of the libraries to be created/linked to
> #
> SCALAPACKLIB = $(home)/libscalapack.a
> BLASLIB = /v/linux26_x86_64/opt/acml/4.3.0/pgi64/lib/libacml.a
> LAPACKLIB = /v/linux26_x86_64/opt/acml/4.3.0/pgi64/lib/libacml.a
> #
> PBLIBS = $(SCALAPACKLIB) $(FBLACSLIB) $(LAPACKLIB) $(BLASLIB) $(SMPLIB)
> PRLIBS = $(SCALAPACKLIB) $(CBLACSLIB) $(SMPLIB)
> RLIBS = $(SCALAPACKLIB) $(FBLACSLIB) $(CBLACSLIB) $(LAPACKLIB)
> $(BLASLIB) $(SMPLIB)
> LIBS = $(PBLIBS)
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--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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