[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
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--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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