[Pw_forum] ph.x on BG/P: does not seem to be functional

Tue Apr 10 16:26:31 CEST 2012

Dear QE developers and users,

I would like to run some phonons calculations on a BG/P,
with QE-4.3.2.

I have therefore compiled the code using a make.sys file which
is adapted from $TOPDIR/INSTALL/Make.BGP (please see the
attached make.sys file): tThe compilation went fine (excepts
warning about the sizes of the symbols _pow, _acos, _asin and
_log, which are not the same in libmass.a and in libxlfmath.a).

I have then tried to run testcases taken from examples
15 (alas.{sch,ph}.in) and 24 (ni.{scf,phG}.in). In both cases,
the preliminaries SCF calculation completed successfully
(inferred from the comparison with the reference data),
while the phonon calculations systematically fail with

     [...]    BE_MPI (ERROR): "killed with signal 11"  [...]

The calculation was submitted using a command line like

$ mpirun -partition R00-M0-03 -np 128 -mode VN -cwd $PWD  \
    -exe $PH_EXE -args "-npool 4 -in ni.phG.in" > ni.phG.out

I have tried also with QE-4.3.1: same behavior.

Did someone succeed in running a BG/P-mpixlf90-compiled ph.x
executable? If so can she/he share his compilation setup with me?

Except recompiling with debugging turned on (which supposes being
confident about the compilation setup), I am somehow at loss on
how to deal with this issue. I thank you in advance for your advices
and suggestions are warmly welcome.

Best regards,
Max

-- 
Latevi Max LAWSON DAKU
Universite de Geneve - Sciences II
Quai Ernest-Ansermet 30                            Tel: (41) 22/379 6548
CH-1211 Geneve 4                                   Fax: (41) 22/379 6103

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# 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__AIX -D__XLF -D__ESSL -D__FFTW3 -D__MASS -D__MPI -D__PARA -D__SCALAPACK -D__WALLTIME
FDFLAGS        = -D__AIX,-D__XLF,-D__ESSL,-D__FFTW3,-D__MASS,-D__MPI,-D__PARA,-D__SCALAPACK,-D__WALLTIME

# 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         = -O2 $(DFLAGS) $(IFLAGS)
FFLAGS         = -qalias=noaryovrlp:nointptr -O2 -qstrict -qdpc=e -qtune=450 -qarch=450d 
F90FLAGS       = $(FFLAGS) -qsuffix=cpp=f90 -WF,$(FDFLAGS) $(IFLAGS) $(MODFLAGS)

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

FFLAGS_NOOPT   = -O0

# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo

FFLAGS_NOMAIN   = 

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

LD             = mpixlf90_r
LDFLAGS        = -Wl,--allow-multiple-definition
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 = internal

BLAS_LIBS      = -L/bgsys/ibm_essl/sles10/prod/opt/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-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS    = /home/lawson/apps/netlib/liblapack.a 
LAPACK_LIBS_SWITCH = external

SCALAPACK_LIBS = /home/lawson/apps/netlib/libscalapack.a 

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

FFT_LIBS       = -L/bgsys/local/fftw-3.2.2/lib -lfftw3 

# 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      =  -lmassv -lmass

# 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) $(LD_LIBS)

# topdir for linking espresso libs with plugins
TOPDIR = /home/lawson/bgscratch/espresso-4.3.2