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# make.sys. Edited by Filippo Spiga (filippo.spiga@quantum-espresso.org)
# based on ORNL OCLF CRAY XK7 TITAN (March 22nd, 2014)
#
# First run
# $ ./configure --enable-parallel --enable-openmp --with-scalapack ARCH=crayxt
#
# then replace the make.sys
#
# Modules:
#
# Currently Loaded Modulefiles:
# 1) modules/3.2.6.7 10) gni-headers/2.1-1.0402.7541.1.5.gem 19) lbcd/2.1-1.0402.45245.1.2.gem 28) craype-interlagos
# 2) craype-network-gemini 11) xpmem/0.1-2.0402.45248.1.5.gem 20) nodehealth/5.1-1.0402.45895.3.76.gem 29) eswrap/1.0.15
# 3) xt-asyncpe/5.24 12) job/1.5.5-0.1_2.0402.45272.1.5.gem 21) pdsh/2.26-1.0402.45278.1.1.gem 30) torque/4.2.5-snap.201308291703
# 4) pgi/13.10.0 13) csa/3.0.0-1_2.0402.45268.1.90.gem 22) shared-root/1.0-1.0402.46893.3.17.gem 31) moab/7.1.3
# 5) cray-libsci/12.1.3 14) rca/1.0.0-2.0402.47290.7.1.gem 23) switch/1.0-1.0402.45840.2.63.gem 32) lustredu/1.3
# 6) udreg/2.3.2-1.0402.7546.1.5.gem 15) audit/1.0.0-1.0402.45273.1.86.gem 24) xe-sysroot/4.2.34 33) DefApps
# 7) ugni/5.0-1.0402.7551.1.10.gem 16) ccm/2.2.0-1.0402.46086.4.120 25) atp/1.7.1 34) site-aprun/1.0
# 8) pmi/5.0.1-1.0000.9799.94.9.gem 17) configuration/1.0-1.0402.45284.1.2.gem 26) PrgEnv-pgi/4.2.34 35) aprun-usage/1.0
# 9) dmapp/4.0.1-1.0402.7784.4.1.gem 18) hosts/1.0-1.0402.45251.1.86.gem 27) cray-mpich/6.2.0 36) altd/1.0
#
# compilation rules
.SUFFIXES :
.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 !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# CUDA files
.cu.o:
$(NVCC) $(NVCCFLAGS) -I../../include $(IFLAGS) $(DFLAGS) -c $<
# topdir for linking espresso libs with plugins
TOPDIR = /ccs/home/spigafi/espresso/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
MANUAL_DFLAGS =
DFLAGS = -D__PGI -D__IOTK_SAFEST -D__FFTW -D__MPI -D__PARA -D__SCALAPACK -D__OPENMP $(MANUAL_DFLAGS)
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I$(MPICH_DIR)/include -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 = pgf90
#F90 = pgf90
CC = pgcc
F77 = pgf77
# 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 $(DFLAGS) $(IFLAGS)
F90FLAGS = -O3 -Mcache_align -r8 -Mpreprocess -mp=nonuma $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O3 -r8 -mp=nonuma
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0
# compiler flag needed by some compilers when the main is not fortran
# Currently used for Yambo
FFLAGS_NOMAIN = -Mnomain
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = pgf90
LDFLAGS = -v -mp=nonuma
LD_LIBS = $(MPICH_DIR)/lib/libmpich_pgi.so
# 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 = /opt/cray/libsci/12.0.00/pgi/119/interlagos/lib/libsci_pgi_mp.a
BLAS_LIBS_SWITCH = external
# OpenBLAS is used to exploit multi-core CPU if a multi-threaded BLAS
# is not used or installed in the system (i.e. MKL is missing)
OPENBLAS_INTERNAL = 0
# 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
# CBLAS is used in case the C interface for BLAS is missing (i.e. ACML)
CBLAS_ENABLED = 0
LAPACK_LIBS =
LAPACK_LIBS_SWITCH = external
#ELPA_LIBS_SWITCH = enabled
#SCALAPACK_LIBS = $(TOPDIR)/ELPA/libelpa.a
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 = ../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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