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Remove support for compilers without preprocessor

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Ole Schütt 2019-08-30 11:04:25 +02:00 • committed by Ole Schütt
parent 6c36c51777
commit 87d91fc4d2
46 changed files with 11 additions and 114 deletions
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31
Makefile
View file

@ -431,40 +431,21 @@ ifneq ($(strip $(GIT_HEAD)),)
cp2k_info.o: $(GIT_HEAD)
endif
# some practical variables for the build
ifeq ($(CPPSHELL),)
CPPSHELL := -D__COMPILE_ARCH="\"$(ARCH)\""\
-D__COMPILE_DATE="\"$(shell date)\""\
-D__COMPILE_HOST="\"$(shell hostname)\""\
-D__COMPILE_REVISION="\"$(strip $(REVISION))\""\
-D__DATA_DIR="\"$(DATA_DIR)\""
endif
# Add some practical metadata about the build.
FCFLAGS += -D__COMPILE_ARCH="\"$(ARCH)\""\
-D__COMPILE_DATE="\"$(shell date)\""\
-D__COMPILE_HOST="\"$(shell hostname)\""\
-D__COMPILE_REVISION="\"$(strip $(REVISION))\""\
-D__DATA_DIR="\"$(DATA_DIR)\""
ifneq ($(CPP),)
# always add the SRCDIR to the include path (-I here might not be portable)
CPPFLAGS += $(CPPSHELL) -I$(SRCDIR)
else
FCFLAGS += $(CPPSHELL)
endif
# the rule how to generate the .o from the .F
# only if CPP is different from null we do a step over the C preprocessor (which is slower)
# in the other case the fortran compiler takes care of this directly
#
# $(FCLOGPIPE) can be used to store compiler output, e.g. warnings, for each F-file separately.
# This is used e.g. by the convention checker.
FYPPFLAGS ?= -n
%.o: %.F
ifneq ($(CPP),)
$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
$(CPP) $(CPPFLAGS) -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $*.F90 > $*.f90
$(FC) -c $(FCFLAGS) $(OBJEXTSINCL) $*.f90 $(FCLOGPIPE)
else
$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
$(FC) -c $(FCFLAGS) -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)
endif
%.o: %.c
$(CC) -c $(CFLAGS) $<

2
arch/CRAY-XC30-gfortran-cuda.psmp
View file

@ -5,13 +5,11 @@
NVCC = nvcc -D__GNUC_MINOR__=8
CC = cc
CXX = CC
CPP =
FC = ftn
LD = ftn
AR = ar -r
GPUVER = K20X
CPPFLAGS =
CXXFLAGS = -O3 -I${CUDA_PATH}/include -std=c++11 -fopenmp
DFLAGS = -D__FFTW3 -D__parallel -D__SCALAPACK -D__HAS_smm_dnn -D__ACC -D__DBCSR_ACC
CFLAGS = $(DFLAGS)

2
arch/CRAY-XC30-gfortran-mkl.psmp
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@ -5,11 +5,9 @@
# version from fftw.org is needed for thread safety.
CC = cc
CPP =
FC = ftn
LD = ftn
AR = ar -r
CPPFLAGS =
DFLAGS = -D__MKL -D__FFTW3 -D__parallel -D__SCALAPACK -D__HAS_smm_dnn
CFLAGS = $(DFLAGS)
FCFLAGS = $(DFLAGS) -O3 -fopenmp -mavx -funroll-loops -ftree-vectorize \

2
arch/CRAY-XC30-gfortran.psmp
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@ -3,11 +3,9 @@
# - module load PrgEnv-gnu ; module load cray-libsci ; module load fftw
CC = cc
CPP =
FC = ftn
LD = ftn
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__parallel -D__SCALAPACK -D__HAS_smm_dnn
CFLAGS = $(DFLAGS)
FCFLAGS = $(DFLAGS) -O3 -fopenmp -mavx -funroll-loops -ftree-vectorize \

2
arch/CRAY-XC40-cce.popt
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@ -4,11 +4,9 @@
# Tested with CCE v8.6.x
CC = cc
CPP =
FC = ftn
LD = ftn
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__parallel -D__SCALAPACK -D__FORCE_USE_FAST_MATH
DFLAGS += -hnoomp
CFLAGS = $(DFLAGS)

2
arch/CRAY-XC40-intel.psmp
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@ -12,11 +12,9 @@ LIBINT = /home/users/p02464/libs/libint/intel/1.1.6
LIBELPA = /home/users/p02464/libs/libelpa/intel/2017.05.002
CC = cc
CPP =
FC = ftn
LD = ftn
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__LIBXSMM \
-D__parallel -D__SCALAPACK \
-D__ELPA=201705 \

2
arch/CRAY-XK7-gfortran-cuda.psmp
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@ -5,14 +5,12 @@
NVCC = nvcc
CC = cc
CXX = CC
CPP =
FC = ftn
LD = ftn
AR = ar -r
HWTOPO = yes
GPUVER = K20X
CPPFLAGS =
CXXFLAGS = -O3 -I${CUDA_PATH}/include -std=c++11 -fopenmp
DFLAGS = -D__GEMINI -D__FFTW3 -D__parallel -D__SCALAPACK -D__HAS_smm_dnn -D__ACC -D__DBCSR_ACC
CFLAGS = $(DFLAGS)

1
arch/Darwin-IntelMacintosh-gfortran.popt
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@ -3,7 +3,6 @@
# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r

1
arch/Darwin-IntelMacintosh-gfortran.psmp
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@ -3,7 +3,6 @@
# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r

1
arch/Darwin-IntelMacintosh-gfortran.sdbg
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@ -2,7 +2,6 @@
# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r

1
arch/Darwin-IntelMacintosh-gfortran.sopt
View file

@ -2,7 +2,6 @@
# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r

1
arch/Darwin-IntelMacintosh-gfortran.ssmp
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@ -2,7 +2,6 @@
# libxc is installed in LIBXC_INCLUDE_DIR / LIBXC_LIB_DIR
# libint is installed in LIBINT_INCLUDE_DIR / LIBINT_LIB_DIR
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r

2
arch/FreeBSD-gfortran.popt
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@ -1,9 +1,7 @@
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__NO_STATM_ACCESS -D__MPI_VERSION=2 -D__parallel -D__SCALAPACK
FCFLAGS = -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
LDFLAGS = $(FCFLAGS)

2
arch/FreeBSD-gfortran.psmp
View file

@ -1,9 +1,7 @@
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__NO_STATM_ACCESS -D__MPI_VERSION=2 -D__parallel -D__SCALAPACK
FCFLAGS = -O2 -fopenmp -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
LDFLAGS = $(FCFLAGS)

2
arch/FreeBSD-gfortran.sopt
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@ -1,9 +1,7 @@
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__NO_STATM_ACCESS
FCFLAGS = -O2 -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
LDFLAGS = $(FCFLAGS)

2
arch/FreeBSD-gfortran.ssmp
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@ -1,9 +1,7 @@
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__NO_STATM_ACCESS
FCFLAGS = -O2 -fopenmp -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
LDFLAGS = $(FCFLAGS)

6
arch/IBM-BGQ-MPI.popt
View file

@ -10,14 +10,12 @@
#
CC = mpixlc_r
CXX = mpixlcxx_r
CPP = cpp -P -traditional-cpp
FC = mpixlf2003_r
FC = mpixlf2003_r -qpreprocess
LD = mpixlf2003_r
AR = ar -r
LIBXC_INCLUDE=$(HOME)/libxc-2.2.2-install/include
DFLAGS = -D__FFTW3 -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC2 -D__MPI_VERSION=2
CPPFLAGS = $(DFLAGS) -I$(FFTW3_INCLUDE) -I$(LIBXC_INCLUDE) -I$(LIBINT_INCLUDE)
FCFLAGS = -O3 -qstrict -q64 -qarch=qp -qtune=qp \
FCFLAGS = $(DFLAGS) -O3 -qstrict -q64 -qarch=qp -qtune=qp \
-I/opt/ibmmath/essl/5.1/include/ \
-I$(LAPACK_INCLUDE) -I$(FFTW3_INCLUDE) -I$(LIBXC_INCLUDE)
LDFLAGS = $(FCFLAGS) -Wl,--allow-multiple-definition

6
arch/IBM-BGQ-MPI.psmp
View file

@ -9,14 +9,12 @@
# WARNING: Check your own libraries and paths !
#
CC = mpixlc
CPP = cpp -E
FC = mpixlf2003_r
FC = mpixlf2003_r -qpreprocess
LD = mpixlf2003_r
AR = ar -r
DFLAGS = -D__AIX -D__FFTW3 -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
CPPFLAGS = $(DFLAGS) -P -traditional -I/bglocal/cn/pub/FFTW/3.3.2/include
FCFLAGS = -O3 -qhot -g -qsmp=omp -qstrict -qarch=qp -qtune=qp -qmaxmem=-1 \
FCFLAGS = $(DFLAGS) -O3 -qhot -g -qsmp=omp -qstrict -qarch=qp -qtune=qp -qmaxmem=-1 \
-I/bgsys/ibm_essl/prod/opt/ibmmath/essl/5.1/include \
-I/bglocal/cn/pub/LAPACK/3.4.2/include -I/bglocal/cn/pub/FFTW/3.3.3/include

2
arch/K-computer.popt
View file

@ -7,13 +7,11 @@
# P-id T01641-04 (2014)
# (MB-University of Tokyo, 2014).
CC = mpifccpx -c -O
CPP = /lib/cpp
FC = mpifrtpx -c
FC_fixed = mpifrtpx -FI -c
LD = mpifrtpx
AR = /usr/bin/ar -r
DFLAGS = -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
CPPFLAGS = -C $(DFLAGS) -P -traditional
FCFLAGS = -Kvisimpact,array_private,auto,ilfunc,ocl,NOFLTLD \
-Am -X9 -V -Ec -Qa,d,i,p,t,x -Koptmsg=2 -V \
-Cpp -Ccpp

2
arch/K-computer.psmp
View file

@ -10,13 +10,11 @@
# Ver. 1.2.1 P-id T01641-04 (2014)
# (MB-University of Tokyo, 2014).
CC = mpifccpx -c -O
CPP = /lib/cpp
FC = mpifrtpx -c
FC_fixed = mpifrtpx -FI -c
LD = mpifrtpx
AR = /usr/bin/ar -r
DFLAGS = -D__GFORTRAN -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
CPPFLAGS = -C $(DFLAGS) -P -traditional
FCFLAGS = -Aw -O3 -Kfast,openmp -Kopenmp -Ksimd -Kparallel -X03 -Free -Cpp -Ccpp
LDFLAGS = $(FCFLAGS) -L$(HOME)/lib
LIBS = $(FCFLAGS) -SSL2BLAMP -SCALAPACK -Ntl_trt

2
arch/Linux-x86-64-gfortran-regtest.pdbg
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@ -1,7 +1,6 @@
# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 2.5.0, Libxc 4.3.4, ELPA 2019.05.001, PLUMED 2.5.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, August 2019)
CC = mpicc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
@ -16,7 +15,6 @@ LIBINT_LIB = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/lib
LIBXC_INC = $(GNU_PATH)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GNU_PATH)/libxc/4.3.4-regtest/lib
CFLAGS = -g -march=native
CPPFLAGS =
DFLAGS = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG

2
arch/Linux-x86-64-gfortran-regtest.psmp
View file

@ -1,7 +1,6 @@
# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 2.5.0, Libxc 4.3.4, ELPA 2019.05.001, PLUMED 2.5.2
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, August 2019)
CC = mpicc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
@ -19,7 +18,6 @@ DFLAGS = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CFLAGS = -fopenmp -g -march=native
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \

2
arch/Linux-x86-64-gfortran-regtest.sdbg
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@ -1,7 +1,6 @@
# Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 2.5.0, Libxc 4.3.4
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, August 2019)
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
@ -13,7 +12,6 @@ LIBXC_INC = $(GNU_PATH)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GNU_PATH)/libxc/4.3.4-regtest/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG
CFLAGS = -g -march=native
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \

2
arch/Linux-x86-64-gfortran-regtest.ssmp
View file

@ -1,7 +1,6 @@
# Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 2.5.0, Libxc 4.3.4
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2019)
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
@ -13,7 +12,6 @@ LIBXC_INC = $(GNU_PATH)/libxc/4.3.4-regtest/include
LIBXC_LIB = $(GNU_PATH)/libxc/4.3.4-regtest/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG
CFLAGS = -fopenmp -g -march=native
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \

2
arch/Linux-x86-64-gfortran.dumpast
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@ -4,12 +4,10 @@
# sdbg is intended for serial code development, not production
#
CC = cc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
CPPFLAGS =
DFLAGS =
FCFLAGS = -O0 -fstrict-aliasing -fbacktrace -g -fbounds-check -ffree-form -fdump-fortran-original -fopenmp $(DFLAGS)
LDFLAGS = $(FCFLAGS)

2
arch/Linux-x86-64-gfortran.popt
View file

@ -1,7 +1,6 @@
# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.12, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
@ -21,7 +20,6 @@ DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-ftree-vectorize -funroll-loops -mtune=native -std=f2008 \
-I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \

2
arch/Linux-x86-64-gfortran.psmp
View file

@ -1,7 +1,6 @@
# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.12, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
@ -21,7 +20,6 @@ DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-fopenmp -ftree-vectorize -funroll-loops -mtune=native -std=f2008 \
-I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules \

2
arch/Linux-x86-64-gfortran.sdbg
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@ -1,7 +1,6 @@
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, March 2019)
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
@ -14,7 +13,6 @@ LIBXC_LIB = $(GCC_DIR)/libxc/4.3.4-regtest/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM -D__CHECK_DIAG
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \

2
arch/Linux-x86-64-gfortran.sopt
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@ -1,7 +1,6 @@
# Tested with: GFortran 7.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.12
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
@ -15,7 +14,6 @@ LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.12/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.12/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-ftree-vectorize -funroll-loops -mtune=native -std=f2008 \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)

2
arch/Linux-x86-64-gfortran.ssmp
View file

@ -1,7 +1,6 @@
# Tested with: GFortran 7.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.4, libxsmm 1.12
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = gcc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
@ -15,7 +14,6 @@ LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.12/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.12/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-fopenmp -ftree-vectorize -funroll-loops -mtune=native -std=f2008 \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(LIBXSMM_INC)

2
arch/Linux-x86-64-gfortran.warn
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@ -1,13 +1,11 @@
NVCC = nvcc -D__GNUC_MINOR__=6
CC = gcc
CXX = CC
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
GPUVER = K20X
CPPFLAGS =
CXXFLAGS = -O3 -I${CUDA_PATH}/include -std=c++11 -fopenmp
#https://gcc.gnu.org/onlinedocs/gfortran/Error-and-Warning-Options.html

2
arch/Linux-x86-64-gfortran_mkl_elpa.popt
View file

@ -4,11 +4,9 @@ ELPA_LIB = /users/archive/marcella/DEV/ELPA/20131105/elpa_lib/ELPA_2013.08/build
ELPA_INC = /users/archive/marcella/DEV/ELPA/20131105/elpa_lib/ELPA_2013.08/build_generic/include/elpa
#
CC = cc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
CPPFLAGS =
DFLAGS = -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC2 -D__FFTW3 -D__ELPA=201308
FCFLAGS = -O3 -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) -g -I${FFTW3_PATH}/include -I${ELPA_INC}/modules -I${ELPA_INC}/elpa -I${LIBINT_INC}
LDFLAGS = $(FCFLAGS) -L$(LIBINT_PATH) -L${FFTW3_PATH}/lib64 -L$(INTEL_MKL_LIB) -L$(LIBXC_PATH)/lib64

2
arch/Linux-x86-64-gfortran_opencl_nvidia.sopt
View file

@ -25,7 +25,6 @@ LIBS += -L$(LIBXC_PATH)/lib \
LIBS += -lOpenCL
# PROG's ###############################################################
CPP =
CC = gcc
FC = gfortran
LD = gfortran
@ -41,7 +40,6 @@ DFLAGS = -D__FFTW3 \
AFLAGS = $(DFLAGS) -O3 -mtune=native -funroll-loops -ftree-vectorize
CPPFLAGS = $(DFLAGS) -traditional -C
CFLAGS = $(AFLAGS)
FCFLAGS = $(AFLAGS) -ffree-form -ffree-line-length-none
LDFLAGS = $(FCFLAGS)

2
arch/Linux-x86-64-intel-minimal.popt
View file

@ -6,11 +6,9 @@
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = mpiicc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__MKL -D__MPI_VERSION=3 \
-D__parallel -D__SCALAPACK
CFLAGS = $(DFLAGS) -O2

2
arch/Linux-x86-64-intel-minimal.psmp
View file

@ -6,11 +6,9 @@
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, June 2019)
CC = mpiicc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__FFTW3 -D__MKL -D__MPI_VERSION=3 \
-D__parallel -D__SCALAPACK
CFLAGS = $(DFLAGS) -O2 -fopenmp

2
arch/Linux-x86-64-intel-regtest.popt
View file

@ -17,11 +17,9 @@ LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.13/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.13/lib
CC = mpiicc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG

2
arch/Linux-x86-64-intel-regtest.psmp
View file

@ -17,11 +17,9 @@ LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.13/include
LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.13/lib
CC = mpiicc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__MAX_CONTR=4 \
-D__parallel -D__SCALAPACK -D__CHECK_DIAG

2
arch/Linux-x86-64-intel.popt
View file

@ -7,11 +7,9 @@ LIBINT = /home/users/p02464/libs/libint/intel/1.1.6
LIBELPA = /home/users/p02464/libs/libelpa/intel/2017.05.002
CC = cc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__MKL -D__FFTW3 -D__LIBXSMM \
-D__parallel -D__SCALAPACK \
-D__ELPA=201705 \

2
arch/Linux-x86-64-intel.psmp
View file

@ -7,11 +7,9 @@ LIBINT = /home/users/p02464/libs/libint/intel/1.1.6
LIBELPA = /home/users/p02464/libs/libelpa/intel/2017.05.002
CC = cc
CPP =
FC = mpiifort
LD = mpiifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__MKL -D__FFTW3 -D__LIBXSMM \
-D__parallel -D__SCALAPACK \
-D__ELPA=201705 \

2
arch/Linux-x86-64-intel.sopt
View file

@ -6,11 +6,9 @@ LIBXC = /home/users/p02464/libs/libxc/intel/4.0.3
LIBINT = /home/users/p02464/libs/libint/intel/1.1.6
CC = icc
CPP =
FC = ifort
LD = ifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__MKL -D__FFTW3 -D__LIBXSMM \
-D__LIBXC \
-D__LIBINT -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 \

2
arch/Linux-x86-64-intel.ssmp
View file

@ -6,11 +6,9 @@ LIBXC = /home/users/p02464/libs/libxc/intel/4.0.3
LIBINT = /home/users/p02464/libs/libint/intel/1.1.6
CC = icc
CPP =
FC = ifort
LD = ifort
AR = ar -r
CPPFLAGS =
DFLAGS = -D__MKL -D__FFTW3 -D__LIBXSMM \
-D__LIBXC \
-D__LIBINT -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 \

2
arch/Linux-x86-64-ma.sopt
View file

@ -11,11 +11,9 @@
HWLOC = yes
CC = gcc
CPP =
FC = gfortran
LD = $(FC)
AR = ar -r
CPPFLAGS =
DFLAGS = -D__LIBINT -D__HWLOC
GFLAGS = -g -O3 $(DFLAGS)
FCFLAGS = -ffree-form -fcray-pointer $(GFLAGS)

2
arch/Linux-x86-64-mingw64-minimal.sopt
View file

@ -11,12 +11,10 @@
# docker run --rm -v $(pwd):/cp2k --user $(id -u):$(id -g) cp2k/mingw64
CC = x86_64-w64-mingw32-gcc
CXX = x86_64-w64-mingw32-g++
CPP = x86_64-w64-mingw32-cpp
FC = x86_64-w64-mingw32-gfortran
LD = x86_64-w64-mingw32-gfortran
AR = x86_64-w64-mingw32-ar -r
DFLAGS = -D__NO_STATM_ACCESS -D__NO_IPI_DRIVER -D__MINGW
CPPFLAGS = -P -traditional $(DFLAGS)
CFLAGS = $(DFLAGS) -O2
FCFLAGS = $(DFLAGS) -O2 -ffree-form -ffree-line-length-none \
-ftree-vectorize -funroll-loops -std=f2008

4
arch/minimal.sdbg
View file

@ -3,12 +3,10 @@
# https://www.dropbox.com/s/18oi02srbot3h9p/cp2k_single_file.f90.gz
CC = gcc
CXX = g++
CPP = cpp
CPPFLAGS = -C -P -traditional -D__NO_IPI_DRIVER -nostdinc
AR = ar -r
FC = gfortran
LD = gfortran
CFLAGS =
FCFLAGS = -ffree-form
FCFLAGS = -ffree-form -D__NO_IPI_DRIVER -nostdinc
LDFLAGS =
LIBS = -llapack -lblas

2
arch/test_tsan.sdbg
View file

@ -4,13 +4,11 @@
# needs tsan instrumented lib gomp (http://gcc.gnu.org/bugzilla/show_bug.cgi?id=55561#c15)
#
CC = cc
CPP =
FC = gfortran
LD = gfortran
AR = ar -r
CPPFLAGS =
DFLAGS = -D__LIBINT
FCFLAGS = -gdwarf-3 -fPIE -pie -fsanitize=thread -fno-omit-frame-pointer -O0 -march=native -ffree-form $(DFLAGS) -I$(LIBINT_INCLUDE)
LDFLAGS = $(FCFLAGS) -L/data/vjoost/libint/sanitize/install/lib/

1
tools/toolchain/scripts/arch_base.tmpl
View file

@ -1,6 +1,5 @@
CC = ${CC_arch}
CXX = ${CXX_arch}
CPP =
AR = ar -r
FC = ${FC_arch}
LD = ${LD_arch}