[Pw_forum] QE Blue Gene/P Scalapack

[程迎春]

Dear PWscf users,

We are having problems to run Quantum espresso 4.3.2 compiled with
scalapack on Blue Gene/P system.
It seems the code is not feeding a positive definite matrix to scalapack
funtion. The makefile is as attached.
The version compiled without scalapack is working fine though, using the
same input data.

Here is the error message:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  rdiaghg  : error #         1
      problems computing cholesky positive
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The following is the make.sys file with scalapack.
Is this problem related to our configuration or to scalapack install on our
Blue Gene/P system?
Would you please help me to solve this problem? Thank you in advance.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
# make.sys.  Generated from make.sys.in by configure.

# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

# most fortran compilers can directly preprocess c-like directives: use
#     $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
#     $(CPP) $(CPPFLAGS) $< -o $*.F90
#    $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!

.f90.o:
    $(MPIF90) $(F90FLAGS) -c $<

# .f.o and .c.o: do not modify

.f.o:
    $(F77) $(FFLAGS) -c $<

.c.o:
    $(CC) $(CFLAGS)  -c $<


# DFLAGS  = precompilation options (possible arguments to -D and -U)
#           used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas

DFLAGS         = -D__MASS -D__AIX -D__XLF -D__LINUX_ESSL -D__MPI -D__PARA
-D__SCALAPACK -D__FFTW
FDFLAGS        =
-D__MASS,-D__AIX,-D__XLF,-D__LINUX_ESSL,-D__MPI,-D__PARA,-D__SCALAPACK,-D__FFTW


# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include

IFLAGS         = -I../include

# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS

MOD_FLAG      = -I

# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS

MPIF90         = mpixlf90_r
#F90           = bgxlf90_r
CC             = bgxlc_r
F77            = bgxlf_r

# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS

CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)

# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
syntax

CFLAGS         = -qarch=450d -qtune=450 -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -qsuffix=cpp=f90 -WF,$(FDFLAGS) $(IFLAGS)
$(MODFLAGS)
FFLAGS         = -qarch=450d -qtune=450 -q32 -qalias=noaryovrlp:nointptr
-O3 -qstrict -qdpc=e

# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack

FFLAGS_NOOPT   = -q32 -O0

# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty

LD             = mpixlf90_r
LDFLAGS        = -q32 -Wl,--allow-multiple-definition -qextname
LD_LIBS        =

# External Libraries (if any) : blas, lapack, fft, MPI

# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = external

BLAS_LIBS      = -L/opt/share/ibmmath/essl/4.4/lib/ -lesslbg
BLAS_LIBS_SWITCH = external

# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/LAPACK/lapack.a
# LAPACK_LIBS_SWITCH = external

# The following lapack libraries will be available in flib/ :
# ../flib/lapack.a : contains all needed routines
# ../flib/lapack_atlas.a: only routines not present in the Atlas library
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS    = -L/opt/share/ibmmath/essl/4.4/lib/ -lesslbg
/opt/share/math_libraries/lapack/ppc64/IBM/lapack_BGP.a
/opt/share/math_libraries/lapack/ppc64/IBM/blas_BGP.a
LAPACK_LIBS_SWITCH = external

SCALAPACK_LIBS = -L/opt/share/math_libraries/scalapack/ppc64/IBM/lib
-lscalapack_bgp -lblacsF77init_bgp -lblacs_bgp -lblacsCinit_bgp
-llapack_bgp -L/opt/share/ibmmath/essl/4.4/lib/ -lesslbg

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)

FFT_LIBS       = -L/opt/share/ibmmath/essl/4.4/lib/ -lesslbg

# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)

MPI_LIBS       =

# IBM-specific: MASS libraries, if available and if -D__MASS is defined in
FDFLAGS

MASS_LIBS      = -L/opt/ibmcmp/xlmass/bg/4.4/bglib -lmassv

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv

AR             = ar
ARFLAGS        = ruv

# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo

RANLIB         = ranlib

# all internal and external libraries - do not modify

FLIB_TARGETS   = all

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a
LIBS           = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS)
$(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)

# topdir for linking espresso libs with plugins
TOPDIR = /home/ying/espresso
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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