[Pw_forum] Trouble linking fortran to c on Cray XC-40

[nicola varini]

Dear Andrew, this should work on XC-40 with quantum-espresso-5.4.0.
Here I used intel environment: module swap PrgEnv-cray PrgEnv-intel and 
scalapack.
Generally, on CRAY machines you need to use ftn for fortran and cc for C.
Those are wrappers that call the environment compiler (pgi,cray,intel or 
gnu)
under the hood.

Let me know if you experience any problems.

Nicola


On 06/21/2016 06:22 PM, Downs, Andrew S CTR USARMY ARL (US) wrote:
> Hello All,
>
> I'm building from scratch qe 5.4.0 for a user of mine, and I'm trying to get it to compile with the Cray compiler, not intel, gnu or pgi.
>
> At the ./configure stage, the problem I run into is that some nested part of the configure script seems to think I'm using gfortran when I'm not.
>
> I set:
> FC=ftn
> F77=ftn
> F90=ftn
> CC=cc
> CXX=CC
>
> Somehow it's still finding gfortran it actually tells me that ftn has been discarded in favor of gfortran.
>
> Trying to dig around on my own...I looked into the configure script that gets called by the main configure script and did a 'replace all' on 'gfortran' with 'ftn'
> Now it stops picking up gfortran, even though I see "checking whether we are using the GNU Fortran 77 compiler... yes" in the configure output, but I still run into the same linking error.
>
> Any suggestions would be fantastic.  My apologies if this email is too detailed or not detailed enough.
>
> -Andrew Downs, ARL HPC Specialist
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Nicola Varini, PhD

Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
ME B2 464 (Bâtiment ME)
Station 1
CH-1015 Lausanne
+41 21 69 31332
http://scitas.epfl.ch

Nicola Varini

-------------- 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 $<



# Top QE directory, not used in QE but useful for linking QE libs with plugins
# The following syntax should always point to TOPDIR:
#   $(dir $(abspath $(filter %make.sys,$(MAKEFILE_LIST))))

TOPDIR = /users/nvarini/espresso-5.4.0

# 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
#                  BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS
MANUAL_DFLAGS  =
DFLAGS         =  -D__INTEL -D__DFTI -D__MPI -D__PARA -D__SCALAPACK
FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)

# IFLAGS = how to locate directories with *.h or *.f90 file to be included
#          typically -I../include -I/some/other/directory/
#          the latter contains .e.g. files needed by FFT libraries

IFLAGS         = -I../include -I${MKLROOT}/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         = ftn
#F90           = ftn
CC             = icc
F77            = ftn

# 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 program 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             = ftn
LDFLAGS        = 
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      =  
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    =    ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -lpthread -lm -ldl
LAPACK_LIBS_SWITCH = external

ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS = 

# 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        = ../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 - not currently used
PREFIX = /usr/local