[Pw_forum] Errors in examples of QuantumEspresso

[leila salimi]

Hi every body,
I have been trying to install the code "espresso-4.0.5" on IBM pSeries 575, a clustered SMP (Symmetric Multiprocessing) system.
and I used the special make.sys which is matched with our system and then ¨make pwall¨ was successful but now I'm getting the following error trying to run the examples.
Do you have any idea what is going wrong?

Best Regards,
Leila Salimi.
Isfahan University of Technology, Isfahan, Iran.


 from ewald : error #         1
>      optimal alpha not found

running the scf calculation...STOP 2
Error condition encountered during test: exit status = 2
Aborting
  running the geometry relaxation for CO...STOP 2
Error condition encountered during test: exit status = 2
Aborting

As the following "make.sys"   :
# 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__XLF -D__MASS -D__ESSL -D__LINUX_ESSL
FDFLAGS        = -D__XLF,-D__MASS,-D__ESSL,-D__LINUX_ESSL

# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
# If loading an external FFTW library, add the location of FFTW include files

IFLAGS         = -I../include

# MODFLAGS = flag used by f90 compiler to locate modules
# You need to search for modules in ./, in ../iotk/src, in ../Modules
# Some applications also need modules in ../PW and ../PH

MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
                 -I../PW  -I../PH

# 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         = mpfort
#F90           = xlf90_r
CC             = mpcc
F77            = xlf_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         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -qfree=f90 -WF,$(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O4 -qsuffix=cpp=f90 -qdpc -qalias=nointptr -Q

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

FFLAGS_NOOPT   = -O0

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

LD             = mpfort
LDFLAGS        =
LD_LIBS        =

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

# If you have nothing better, use the local copy : ../flib/blas.a

BLAS_LIBS      = /sara/sw/blas/1.0/lib/libblas.a

# 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    = /sara/sw/lapack/3.1.1/lib/liblapack.a

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

FFT_LIBS       = /sara/sw/fftw3/3.1.2/lib/libfftw3f.a

# 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      =  -lmassvp6_64 -lmass_64
# ESSL added by Arieh tal 25-6-09
ESSL_LIBS      =  -lessl


# pgplot libraries (used by some post-processing tools)

PGPLOT_LIBS    =

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
# ARFLAGS_DYNAMIC is used in iotk to produce a dynamical library,
# for Mac OS-X with PowerPC and xlf compiler. In all other cases
# ARFLAGS_DYNAMIC = $(ARFLAGS)

AR             = ar
ARFLAGS        = ruv
ARFLAGS_DYNAMIC= 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
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
# Added ESSL
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(ESSL_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)