Update arch files (libxc, libxsmm, check_diag)

cp2k · Feb 7, 2019 · 73eb605205e65a1e14d02e8d73e826400b2125e4 · 73eb605
1 parent 51a49cb
commit 73eb605205e65a1e14d02e8d73e826400b2125e4
diff --git a/arch/Linux-x86-64-gfortran-regtest.pdbg b/arch/Linux-x86-64-gfortran-regtest.pdbg
@@ -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 \

diff --git a/arch/Linux-x86-64-gfortran-regtest.psmp b/arch/Linux-x86-64-gfortran-regtest.psmp
@@ -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 \

diff --git a/arch/Linux-x86-64-gfortran-regtest.sdbg b/arch/Linux-x86-64-gfortran-regtest.sdbg
@@ -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
diff --git a/arch/Linux-x86-64-gfortran-regtest.ssmp b/arch/Linux-x86-64-gfortran-regtest.ssmp
@@ -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 \

diff --git a/arch/Linux-x86-64-gfortran.popt b/arch/Linux-x86-64-gfortran.popt
@@ -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 \

diff --git a/arch/Linux-x86-64-gfortran.psmp b/arch/Linux-x86-64-gfortran.psmp
@@ -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 \

diff --git a/arch/Linux-x86-64-gfortran.sdbg b/arch/Linux-x86-64-gfortran.sdbg
@@ -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 \

diff --git a/arch/Linux-x86-64-gfortran.sopt b/arch/Linux-x86-64-gfortran.sopt
@@ -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 \

diff --git a/arch/Linux-x86-64-gfortran.ssmp b/arch/Linux-x86-64-gfortran.ssmp
@@ -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    =