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Update arch files (libxc, libxsmm, check_diag)

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mkrack committed Feb 7, 2019
1 parent 51a49cb commit 73eb605205e65a1e14d02e8d73e826400b2125e4
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = mpif90
@@ -13,11 +13,11 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0-regtest/lib
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__parallel -D__SCALAPACK
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = mpif90
@@ -13,11 +13,11 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0-regtest/lib
DFLAGS = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \
-D__MPI_VERSION=3 -D__PLUMED2 \
-D__parallel -D__SCALAPACK
-D__parallel -D__SCALAPACK -D__CHECK_DIAG
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
@@ -1,5 +1,5 @@
# Tested with: GFortran 7.3.0, FFTW 3.3, LAPACK 3.5.0, Libint 1.1.6, Libxc 4.2.3
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.5.0, Libint 1.1.6, Libxc 4.3.0
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = gfortran
@@ -9,24 +9,24 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0-regtest/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -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\
-Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable\
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
-Wno-tabs -Wrealloc-lhs-all -Wtarget-lifetime -Wunderflow \
-Wunused-but-set-variable -Wunused-dummy-argument -Wunused-variable \
-Werror
FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form\
-ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer\
-g -mtune=generic -std=f2008\
FCFLAGS = $(DFLAGS) -O1 -fcheck=bounds,do,recursion,pointer -ffree-form \
-ffree-line-length-none -fimplicit-none -fno-omit-frame-pointer \
-g -mtune=generic -std=f2008 \
-I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) $(WFLAGS)
LDFLAGS = $(FCFLAGS) -fsanitize=leak
LIBS = $(LIBPATH)/liblapack-regtest.a\
$(LIBPATH)/libblas-regtest.a\
$(FFTW_LIB)/libfftw3.a\
$(LIBXC_LIB)/libxcf03.a\
$(LIBXC_LIB)/libxc.a\
$(LIBINT_LIB)/libderiv.a\
LIBS = $(LIBPATH)/liblapack-regtest.a \
$(LIBPATH)/libblas-regtest.a \
$(FFTW_LIB)/libfftw3.a \
$(LIBXC_LIB)/libxcf03.a \
$(LIBXC_LIB)/libxc.a \
$(LIBINT_LIB)/libderiv.a \
$(LIBINT_LIB)/libint.a
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.2.3
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.3.0
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = gfortran
@@ -9,9 +9,9 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-regtest/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0-regtest/lib
DFLAGS = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG
CPPFLAGS =
WFLAGS = -Waliasing -Wampersand -Wc-binding-type -Wconversion \
-Wintrinsic-shadow -Wintrinsics-std -Wline-truncation \
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = mpif90
@@ -13,10 +13,10 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.10/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.10/lib
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 \
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, libxsmm 1.9, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, MPICH 3.2.1, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10, ELPA 2017.05.003, PLUMED 2.4.1
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = mpif90
@@ -13,10 +13,10 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.10/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.10/lib
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 \
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = gfortran
@@ -9,11 +9,11 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3-regtest/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3-regtest/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-default-regtest/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-default-regtest/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3-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
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0-regtest/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0-regtest/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.10/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.10/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 \
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = gfortran
@@ -9,11 +9,11 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3/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\
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.10/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.10/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 -ffast-math -ffree-form -ffree-line-length-none \
@@ -1,5 +1,5 @@
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.2.3, libxsmm 1.9
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, October 2018)
# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10
# Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
CC = gcc
CPP =
FC = gfortran
@@ -9,10 +9,10 @@ FFTW_INC = $(GCC_DIR)/fftw/3.3/include
FFTW_LIB = $(GCC_DIR)/fftw/3.3/lib
LIBINT_INC = $(GCC_DIR)/libint/1.1.6-LARGE_L/include
LIBINT_LIB = $(GCC_DIR)/libint/1.1.6-LARGE_L/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.2.3/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.2.3/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.9/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.9/lib
LIBXC_INC = $(GCC_DIR)/libxc/4.3.0/include
LIBXC_LIB = $(GCC_DIR)/libxc/4.3.0/lib
LIBXSMM_INC = $(GCC_DIR)/libxsmm/1.10/include
LIBXSMM_LIB = $(GCC_DIR)/libxsmm/1.10/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 =

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