[Wien] Error in LAPW1 'Unknow' - SIGSEGV, contact developers

Markus Kaukonen markus.kaukonen at iki.fi
Tue Jan 4 16:15:56 CET 2011


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)


More information about the Wien mailing list