[QE-users] build QE-GPU fails with PGI 18/Cuda9.2 (unrecognized command line option)

[Christoph Wolf]

Dear all,

I am trying to build the most recent stable version of QE-GPU with CUDA/PGI
community edition. My environment is set up as follows

 echo $LD_LIBRARY_PATH
/usr/local/cuda-9.2/lib64:/usr/local/pgi/18.10/linux86-64/2018/cuda/9.2/lib64:/usr/local/pgi/18.10/linux86-64/18.10/lib

echo $CUDA
/usr/local/cuda-9.2

python get_device_props.py
 If all compute capabilities match, configure QE with:
./configure --with-cuda=$CUDA_HOME --with-cuda-cc=70 --with-cuda-runtime=9.2

running ./configure --with-cuda=$CUDA --with-cuda-cc=70
--with-cuda-runtime=9.2 works

but make pw fails with
gfortran: error: unrecognized command line option ‘-Mcuda=cc70,cuda9.2’

F90 is set to gfortran but as far as I understood this is correct (or
should it be pgf90?)

my make.inc is attached below.

Thanks in advance for your help!

Best,
Chris
# make.inc.  Generated from make.inc.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, useful for locating libraries,  linking QE with plugins
# The following syntax should always point to TOPDIR:
TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
# if it doesn't work, uncomment the following line (edit if needed):

# TOPDIR = /usr/local/qe-6.4-GPU/q-e-gpu-gpu-master

# DFLAGS  = precompilation options (possible arguments to -D and -U)
#           used by the C compiler and preprocessor
# To use libxc (v>=3.0.1), add -D__LIBXC to DFLAGS
# 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__CUDA -D__FFTW
FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)

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

IFLAGS         = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude
-I$(TOPDIR)/S3DE/iotk/include/

# MOD_FLAG = flag used by f90 compiler to locate modules

MOD_FLAG      = -I

# BASEMOD_FLAGS points to directories containing basic modules,
# while BASEMODS points to the corresponding module libraries
# Each Makefile can add directories to MODFLAGS and libraries to QEMODS

BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/iotk/src \
               $(MOD_FLAG)$(TOPDIR)/Modules \
               $(MOD_FLAG)$(TOPDIR)/FFTXlib \
       $(MOD_FLAG)$(TOPDIR)/LAXlib \
       $(MOD_FLAG)$(TOPDIR)/UtilXlib \
       $(MOD_FLAG)$(TOPDIR)/FoX/finclude

# 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         = mpif90
F90           = gfortran
CC             = /usr/local/pgi/18.10/linux86-64/18.10/bin/pgcc
F77            = /usr/local/pgi/18.10/linux86-64/18.10/bin/pgf77

# GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 )
GPU_ARCH=70

# CUDA runtime (Pascal: 8.0, Volta: 9.0)
CUDA_RUNTIME=9.2

# CUDA F90 Flags
CUDA_F90FLAGS=-Mcuda=cc70,cuda9.2
$(MOD_FLAG)$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve

# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS

CPP            = /usr/local/pgi/18.10/linux86-64/18.10/bin/pgcc -Mcpp
CPPFLAGS       =  $(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) -x f95-cpp-input $(FDFLAGS) $(CUDA_F90FLAGS)
$(IFLAGS) $(MODFLAGS)
FFLAGS         = -O3 -g

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

FFLAGS_NOOPT   = -O0 -g

# compiler flag needed by some compilers when the main program 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
# for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf90 -lxc

LD             = mpif90
LDFLAGS        =  -Mcuda=cc70,cuda9.2
LD_LIBS        =

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

# If you have nothing better, use the local copy via "--with-netlib" :
# BLAS_LIBS = /your/path/to/espresso/LAPACK/blas.a
# BLAS_LIBS_SWITCH = internal

BLAS_LIBS      =
BLAS_LIBS_SWITCH = external

# If you have nothing better, use the local copy via "--with-netlib" :
# LAPACK_LIBS = /your/path/to/espresso/LAPACK/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    = $(TOPDIR)/LAPACK/liblapack.a $(TOPDIR)/LAPACK/libblas.a
LAPACK_LIBS_SWITCH = internal

SCALAPACK_LIBS =

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

FFT_LIBS       =

# HDF5
HDF5_LIB =
FOX_LIB  = -L$(TOPDIR)/FoX/lib  -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\
            -lFoX_utils -lFoX_fsys
FOX_FLAGS =
# 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      =

# CUDA libraries
CUDA_LIBS=-Mcudalib=cufft,cublas,cusolver
$(TOPDIR)/EIGENSOLVER_GPU/lib_eigsolve/lib_eigsolve.a
CUDA_EXTLIBS = eigensolver

# 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        = $(TOPDIR)/clib/clib.a  $(TOPDIR)/iotk/src/libiotk.a
LIBXC_LIBS     =
QELIBS         = $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB)
$(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIB) $(LIBXC_LIBS)
$(LD_LIBS)

# wget or curl - useful to download from network
WGET = wget -O

# Install directory - "make install" copies *.x executables there
PREFIX = /usr/local
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