Dear PWSCF users,
I am trying to generate blip wavefunctions from PWSCF calculations using
pw2casino utility. I perform my calculations in Cetus, ALCF supercomputer using
IBM compilers.
For a small system like diamond unitcell, everything works perfectly, but when
I need to generate the blip wavefunctions for a larger system, then I receive
the following error:
" Energies determined by pw2casino tool
-------------------------------------
Kinetic energy 645.573764100583503 au = 1291.14752820116701 Ry
Local energy -1390.02514792081547 au = -2780.05029584163094 Ry
Non-Local energy -100.417739159657387 au = -200.835478319314774 Ry
Ewald energy -544.882170374093334 au = -1089.76434074818667 Ry
xc contribution -131.815055561615992 au = -263.630111123231984 Ry
hartree energy 472.598815097257898 au = 945.197630194515796 Ry
Smearing (-TS) -0.154699882928479929E-01 au = -0.309399765856959857E-01
Ry
Total energy -1066.08405151198485 au = -2132.16810302396971 Ry
Writing file pwscf.bwfn.data.b1 for program CASINO.
Blip grid: 30x56x144
DCFT : 2538-2014
The routine must be initialized with the present value of (ARG NO. 8).
DCFT : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference.
DCFT : 2538-2604
Execution terminating due to error count for error number 2099.
DCFT : 2538-2605
Message summary: 2014 - 1
DCFT : 2538-2605
Message summary: 2099 - 1
DCFT : 2538-2605
Message summary: 2610 - 6 "
This error is printed out after pw2casino utility calculates the energies and
starts writing the wavefunction. I tried multiple cases in terms of number of
nodes and MPI threads, but result have been the same. The same input file works
perfectly on a local cluster with intel compilers. I have also attached the
make.sys file that I used to compile espresso on this machine. Please let me
know if you need any further information. Looking forward to hear any
suggestions.
Thanks,
Kayahan
PhD Student
Materials Science and Engineering
MIT
# 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 $<
# topdir for linking espresso libs with plugins
TOPDIR = /home/hsko/QE-dev
# 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__LINUX_ESSL -D__MASS -D__OPENMP -D__MPI -D__FFTW3
-D__SCALAPACK -D__PARA -D__BGQ
#opt1
#FDFLAGS =
-D__XLF,-D__MASS,-D__OPENMP,-D__MPI,-D__FFTW3,-D__SCALAPACK,-D__PARA,-D__BGQ
#
#opt2
FDFLAGS =
-D__XLF,-D__MASS,-D__OPENMP,-D__MPI,-D__SCALAPACK,-D__PARA,-D__BGQ,-D__ELPA,-D__LINUX_ESSL,-D__FFTW
#opt3
#FDFLAGS =
-D__XLF,-D__MASS,-D__OPENMP,-D__MPI,-D__FFTW3,-D__SCALAPACK,-D__PARA,-D__BGQ
#DFLAGS = -D__XLF -D__LINUX_ESSL -D__MASS -D__OPENMP -D__MPI
-D__SCALAPACK -D__PARA -D__BGQ
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I../include -I/home/avazquez/public/elpa/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 = mpixlc_r
F77 = mpixlf77_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 -qp $(DFLAGS) $(IFLAGS)
#FFLAGS = -O3 -qarch=qp -qtune=qp -qalias=noaryovrlp:nointptr
-qsmp=omp:auto:opt -qthreaded -qmaxmem=-1 -qessl -qreport -qlist -qstrict
FFLAGS = -O3 -qarch=qp -qtune=qp -qalias=noaryovrlp:nointptr
-qsmp=omp:auto:opt -qthreaded -qmaxmem=-1 -qessl -qreport -qlist
-qhot=fastmath -qstrict=nolibrary
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 = -qarch=qp -qtune=qp -qstrict -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 = -qp -qsmp=omp -qthreaded -Wl,--allow-multiple-definition
LD_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in
FDFLAGS
#MASS_LIBS =
/soft/compilers/ibmcmp-feb2013/xlmass/bg/7.3/bglib64/libmass.a
/soft/compilers/ibmcmp-feb2013/xlmass/bg/7.3/bglib64/libmassv.a
/soft/compilers/ibmcmp-feb201
3/xlmass/bg/7.3/bglib64/libmass_simd.a
XLMASS_LIB = $(IBM_MAIN_DIR)/xlmass/bg/7.3/bglib64
MASS_LIBS = -L$(XLMASS_LIB) -lmass -lmassv -lmass_simd
# 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 = /soft/libraries/essl/current/lib64/libesslsmpbg.a
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_LIB = -L/soft/libraries/alcf/current/xl/LAPACK/lib -llapack
ESSL_LIB = -L/soft/libraries/essl/current/essl/5.1/lib64 -lesslsmpbg
XLF_LIB = -L${IBM_MAIN_DIR}/xlf/bg/14.1/bglib64 -lxlf90_r -lxlopt
-lxlfmath -lxl
XLSMP_LIB = -L${IBM_MAIN_DIR}/xlsmp/bg/3.1/bglib64 -lxlsmp
MULT = -Wl,--allow-multiple-definition
LAPACK_LIBS = ${ESSL_LIB} ${LAPACK_LIB} ${ESSL_LIB} ${XLSMP_LIB} ${XLF_LIB}
${MASS_LIBS} ${MULT}
###LAPACK_LIBS =/soft/libraries/essl/current/lib64/libesslsmpbg.a
/soft/libraries/alcf/current/xl/LAPACK/lib/liblapack.a
###LAPACK_LIBS = -L$(ESSL_LIB) -lesslsmpbg -L$(LAPACK_LIB) -llapack
-L$(ESSL_LIB) -lesslsmpbg -L$(XLF_LIB) -lxlf90_r -L$(XLSMP_LIB) -lxlsmp -ldl
-lxlopt -lxlfmath -lxl -
Wl,--allow-multiple-definition
LAPACK_LIBS_SWITCH = external
ELPA_LIBS_SWITCH = enabled
#SCALAPACK_LIBS = /soft/libraries/alcf/current/xl/SCALAPACK/lib/libscalapack.a
SCALAPACK_LIBS = -L/home/avazquez/public/elpa/lib -lelpa_mt
/soft/libraries/alcf/current/xl/SCALAPACK/lib/libscalapack.a
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
#opt1
#FFT_LIBS = -L/soft/libraries/alcf/current/xl/FFTW3/lib -lfftw3
#opt3
#FFT_LIBS = -L/soft/libraries/alcf/current/xl/FFTW3/lib -lfftw3_omp
-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 =
# 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 = echo
# 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)
# wget or curl - useful to download from network
WGET = wget -O_______________________________________________
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