[Pw_forum] QE-GPU compiling

Mohamad Moadeli mohammad.moaddeli at gmail.com
Mon Dec 29 12:18:54 CET 2014

Dear all,

I am trying to compile QE-GPU (5.0.2). Here is the make.sys file:

# make.sys.  Generated from make.sys.in by configure.

# compilation rules

.SUFFIXES : .o .c .f .f90 .cu

# 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 !!!

    $(MPIF90) $(F90FLAGS) -c $<

# .f.o and .c.o: do not modify

    $(F77) $(FFLAGS) -c $<

    $(CC) $(CFLAGS)  -c $<

# CUDA files
    $(NVCC) $(NVCCFLAGS) -I../../include $(IFLAGS) $(DFLAGS)   -c $<

# topdir for linking espresso libs with plugins
TOPDIR = /usr/local/codes/espresso/espresso-5.0.2/GPU/../

# 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
FDFLAGS        = $(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         = mpif90
#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 -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

CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O2 -assume byterecl -g -traceback -par-report0

# 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             = mpif90
LDFLAGS        = -static-intel
LD_LIBS        = -L/lib64 -lcublas  -lcufft -lcudart

# 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

# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

# CBLAS is used in case the C interface for BLAS is missing (i.e. ACML)


SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64

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

FFT_LIBS       =  -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       =

# IBM-specific: MASS libraries, if available and if -D__MASS is defined in

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


# CUDA section
NVCC             =
NVCCFLAGS        = -O3 -gencode arch=compute_35,code=sm_35


LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a

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


The following error occurs:

make[3]: Entering directory
make[3]: Nothing to be done for `loclib_only'.
make[3]: Leaving directory
mpif90 -static-intel  -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a
-L/lib64 -lcublas  -lcufft -lcudart
ld: cannot find -lcublas
ld: cannot find -lcufft
ld: cannot find -lcudart
make[2]: *** [iotk_print_kinds.x] Error 1
make[2]: Leaving directory
make[1]: *** [libiotk] Error 2
make[1]: Leaving directory
make: *** [libiotk] Error 2

Any suggestion will be highly aprreciated.Thank you in advance.

Mohammad Moaddeli
PhD student,
Shahid Chamran University of Ahvaz
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