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 -------------- next part -------------- # 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