[Wannier] fail to compile pw2wannier90.f90
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Wed Dec 10 20:40:14 CET 2014
Dear Jian,
for QE 5.1 and following, you must not copy the file pw2wannier90.f90 from the W90 code to QE. Just use the file provided in QE, that is the most recent, up to date version. (In your case: put back the original file from QE, then 'make clean', and then 'make pp').
Best,
Giovanni
P.S.: Please remember to always provide your affiliation.
--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124
On 10 Dec 2014, at 15:46, liujian wrote:
hello,all
I am trying to install PWscf and wannier90.
First, in the "espresso-5.1.1" directory,
./configure MPIF90=mpiifort
make all
installed successfully.
Then , I copy pw2wannier90.f90 to ./PP/src
make pp
I got this:
mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -I../../iotk/src -I../../Modules -I../../PW/src -I. -c pw2wannier90.f90
pw2wannier90.f90(85): error #6580: Name in only-list does not exist. [MPIME]
USE mp_global, ONLY : mp_startup, mpime, kunit
-------------------------------------^
pw2wannier90.f90(162): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(ios,ionode_id)
-------^
pw2wannier90.f90(167): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(outdir,ionode_id)
-------^
pw2wannier90.f90(168): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(tmp_dir,ionode_id)
-------^
pw2wannier90.f90(169): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(prefix,ionode_id)
-------^
pw2wannier90.f90(170): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(seedname,ionode_id)
-------^
pw2wannier90.f90(171): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(spin_component,ionode_id)
-------^
pw2wannier90.f90(172): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(wan_mode,ionode_id)
-------^
pw2wannier90.f90(173): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(wvfn_formatted,ionode_id)
-------^
pw2wannier90.f90(174): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(write_unk,ionode_id)
-------^
pw2wannier90.f90(175): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(write_amn,ionode_id)
-------^
pw2wannier90.f90(176): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(write_mmn,ionode_id)
-------^
pw2wannier90.f90(178): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(write_uhu,ionode_id)
-------^
pw2wannier90.f90(179): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(write_uIu,ionode_id) !ivo
-------^
pw2wannier90.f90(181): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(write_spn,ionode_id)
-------^
pw2wannier90.f90(182): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(reduce_unk,ionode_id)
-------^
pw2wannier90.f90(183): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(write_unkg,ionode_id)
-------^
pw2wannier90.f90(468): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(nnb,ionode_id)
-------^
pw2wannier90.f90(469): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(kpb,ionode_id)
-------^
pw2wannier90.f90(470): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(g_kpb,ionode_id)
-------^
pw2wannier90.f90(471): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(num_bands,ionode_id)
-------^
pw2wannier90.f90(472): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(n_wannier,ionode_id)
-------^
pw2wannier90.f90(473): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(center_w,ionode_id)
-------^
pw2wannier90.f90(474): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(l_w,ionode_id)
-------^
pw2wannier90.f90(475): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(mr_w,ionode_id)
-------^
pw2wannier90.f90(476): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(r_w,ionode_id)
-------^
pw2wannier90.f90(477): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(zaxis,ionode_id)
-------^
pw2wannier90.f90(478): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(xaxis,ionode_id)
-------^
pw2wannier90.f90(479): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(alpha_w,ionode_id)
-------^
pw2wannier90.f90(480): error #6285: There is no matching specific subroutine for this generic subroutine call. [MP_BCAST]
CALL mp_bcast(exclude_bands,ionode_id)
-------^
/tmp/ifortmxcbgR.i90(565): catastrophic error: Too many errors, exiting
compilation aborted for pw2wannier90.f90 (code 1)
make[2]: *** [pw2wannier90.o] Error 1
Here is the make.sys in "espresso-5.1.1"
# 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/liu/tools/PWscf/espresso-5.1.1
# 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
# MANUAL_DFLAGS = additional precompilation option(s), if desired
# You may use this instead of tweaking DFLAGS and FDFLAGS
# BEWARE: will not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS =
DFLAGS = -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS)
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# 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 = mpiifort
#F90 = ifort
CC = icc
F77 = ifort
# 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 -C -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) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O2 -assume byterecl -g -traceback
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback
# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN = -nofor_main
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = mpiifort
LDFLAGS = -static-intel
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 = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
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 =
LAPACK_LIBS_SWITCH = external
ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS =
# 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 =
# 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)
# wget or curl - useful to download from network
WGET = wget -O
# Install directory
PREFIX = $(INSTALLDIR)
It would be very kind of you to help me fix it.
A beginner : Jian
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