Update arch files (libxc 4.3.1)

cp2k · Feb 7, 2019 · 89c748b · 89c748b
1 parent 1bc924c
commit 89c748b
Show file tree

Hide file tree

Showing 10 changed files with 30 additions and 30 deletions.
diff --git a/arch/Linux-x86-64-gfortran-regtest.pdbg b/arch/Linux-x86-64-gfortran-regtest.pdbg
@@ -1,4 +1,4 @@
-# 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
+# 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 4.3.1, ELPA 2017.05.003, PLUMED 2.4.1
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 CC         = gcc
 CPP        =
@@ -13,8 +13,8 @@ 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/4.3.0-regtest/include
-LIBXC_LIB  = $(GCC_DIR)/libxc/4.3.0-regtest/lib
+LIBXC_INC  = $(GCC_DIR)/libxc/4.3.1-regtest/include
+LIBXC_LIB  = $(GCC_DIR)/libxc/4.3.1-regtest/lib
 DFLAGS     = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \
              -D__MPI_VERSION=3 -D__PLUMED2 \
              -D__parallel -D__SCALAPACK -D__CHECK_DIAG

diff --git a/arch/Linux-x86-64-gfortran-regtest.psmp b/arch/Linux-x86-64-gfortran-regtest.psmp
@@ -1,4 +1,4 @@
-# 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
+# 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 4.3.1, ELPA 2017.05.003, PLUMED 2.4.1
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 CC         = gcc
 CPP        =
@@ -13,8 +13,8 @@ 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/4.3.0-regtest/include
-LIBXC_LIB  = $(GCC_DIR)/libxc/4.3.0-regtest/lib
+LIBXC_INC  = $(GCC_DIR)/libxc/4.3.1-regtest/include
+LIBXC_LIB  = $(GCC_DIR)/libxc/4.3.1-regtest/lib
 DFLAGS     = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC \
              -D__MPI_VERSION=3 -D__PLUMED2 \
              -D__parallel -D__SCALAPACK -D__CHECK_DIAG

diff --git a/arch/Linux-x86-64-gfortran-regtest.sdbg b/arch/Linux-x86-64-gfortran-regtest.sdbg
@@ -1,4 +1,4 @@
-# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.5.0, Libint 1.1.6, Libxc 4.3.0
+# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.5.0, Libint 1.1.6, Libxc 4.3.1
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 CC          = gcc
 CPP         =
@@ -9,8 +9,8 @@ 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/4.3.0-regtest/include
-LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.0-regtest/lib
+LIBXC_INC   = $(GCC_DIR)/libxc/4.3.1-regtest/include
+LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.1-regtest/lib
 DFLAGS      = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG
 CPPFLAGS    =
 WFLAGS      = -Waliasing -Wampersand -Wc-binding-type -Wconversion \

diff --git a/arch/Linux-x86-64-gfortran-regtest.ssmp b/arch/Linux-x86-64-gfortran-regtest.ssmp
@@ -1,4 +1,4 @@
-# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.3.0
+# Tested with: GFortran 6.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 1.1.6, Libxc 4.3.1
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 CC          = gcc
 CPP         =
@@ -9,8 +9,8 @@ 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/4.3.0-regtest/include
-LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.0-regtest/lib
+LIBXC_INC   = $(GCC_DIR)/libxc/4.3.1-regtest/include
+LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.1-regtest/lib
 DFLAGS      = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG
 CPPFLAGS    =
 WFLAGS      = -Waliasing -Wampersand -Wc-binding-type -Wconversion \

diff --git a/arch/Linux-x86-64-gfortran.psmp b/arch/Linux-x86-64-gfortran.psmp
@@ -1,4 +1,4 @@
-# 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
+# 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 4.3.1, libxsmm 1.10, ELPA 2017.05.003, PLUMED 2.4.1
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 CC          = gcc
 CPP         =
@@ -13,8 +13,8 @@ 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/4.3.0/include
-LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.0/lib
+LIBXC_INC   = $(GCC_DIR)/libxc/4.3.1/include
+LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.1/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 \

diff --git a/arch/Linux-x86-64-gfortran.sdbg b/arch/Linux-x86-64-gfortran.sdbg
@@ -1,4 +1,4 @@
-# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10
+# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.1, libxsmm 1.10
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 CC          = gcc
 CPP         =
@@ -9,8 +9,8 @@ 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/4.3.0-regtest/include
-LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.0-regtest/lib
+LIBXC_INC   = $(GCC_DIR)/libxc/4.3.1-regtest/include
+LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.1-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

diff --git a/arch/Linux-x86-64-gfortran.sopt b/arch/Linux-x86-64-gfortran.sopt
@@ -1,4 +1,4 @@
-# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10
+# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.1, libxsmm 1.10
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 CC          = gcc
 CPP         =
@@ -9,8 +9,8 @@ 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/4.3.0/include
-LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.0/lib
+LIBXC_INC   = $(GCC_DIR)/libxc/4.3.1/include
+LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.1/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 \

diff --git a/arch/Linux-x86-64-gfortran.ssmp b/arch/Linux-x86-64-gfortran.ssmp
@@ -1,4 +1,4 @@
-# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10
+# Tested with: GFortran 6.4.0, LAPACK 3.8.0, FFTW 3.3, Libint 1.1.6, Libxc 4.3.1, libxsmm 1.10
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 CC          = gcc
 CPP         =
@@ -9,8 +9,8 @@ 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/4.3.0/include
-LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.0/lib
+LIBXC_INC   = $(GCC_DIR)/libxc/4.3.1/include
+LIBXC_LIB   = $(GCC_DIR)/libxc/4.3.1/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\

diff --git a/arch/Linux-x86-64-intel-regtest.popt b/arch/Linux-x86-64-intel-regtest.popt
@@ -1,7 +1,7 @@
 # Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
-#              Intel MPI, MKL, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10, ELPA 2017.05.003, PLUMED 2.4.1
+#              Intel MPI, MKL, Libint 1.1.6, Libxc 4.3.1, libxsmm 1.10, ELPA 2017.05.003, PLUMED 2.4.1
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 
 include      $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static
@@ -12,8 +12,8 @@ ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
 
 LIBINT_INC  = $(INTEL_DIR)/libint/1.1.6-LARGE_L/include
 LIBINT_LIB  = $(INTEL_DIR)/libint/1.1.6-LARGE_L/lib
-LIBXC_INC   = $(INTEL_DIR)/libxc/4.3.0/include
-LIBXC_LIB   = $(INTEL_DIR)/libxc/4.3.0/lib
+LIBXC_INC   = $(INTEL_DIR)/libxc/4.3.1/include
+LIBXC_LIB   = $(INTEL_DIR)/libxc/4.3.1/lib
 LIBXSMM_INC = $(INTEL_DIR)/libxsmm/1.10/include
 LIBXSMM_LIB = $(INTEL_DIR)/libxsmm/1.10/lib
 

diff --git a/arch/Linux-x86-64-intel-regtest.psmp b/arch/Linux-x86-64-intel-regtest.psmp
@@ -1,7 +1,7 @@
 # Tested with: Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 17.0.4.196 Build 20170411
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.3.222 Build 20180410
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 18.0.5.274 Build 20180823
-#              Intel MPI, MKL, Libint 1.1.6, Libxc 4.3.0, libxsmm 1.10, ELPA 2017.05.003, PLUMED 2.4.1
+#              Intel MPI, MKL, Libint 1.1.6, Libxc 4.3.1, libxsmm 1.10, ELPA 2017.05.003, PLUMED 2.4.1
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, February 2019)
 
 include      $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static
@@ -12,8 +12,8 @@ ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib
 
 LIBINT_INC  = $(INTEL_DIR)/libint/1.1.6-LARGE_L/include
 LIBINT_LIB  = $(INTEL_DIR)/libint/1.1.6-LARGE_L/lib
-LIBXC_INC   = $(INTEL_DIR)/libxc/4.3.0/include
-LIBXC_LIB   = $(INTEL_DIR)/libxc/4.3.0/lib
+LIBXC_INC   = $(INTEL_DIR)/libxc/4.3.1/include
+LIBXC_LIB   = $(INTEL_DIR)/libxc/4.3.1/lib
 LIBXSMM_INC = $(INTEL_DIR)/libxsmm/1.10/include
 LIBXSMM_LIB = $(INTEL_DIR)/libxsmm/1.10/lib