Use libint 2.6.0 for PSI regtester

cp2k · Nov 25, 2019 · 21e0c18 · 21e0c18
1 parent 53d1ec3
commit 21e0c18
Show file tree

Hide file tree

Showing 6 changed files with 22 additions and 22 deletions.
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 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)
+# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 2.6.0, Libxc 4.3.4, ELPA 2019.05.001, PLUMED 2.5.2
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)
 CC         = mpicc
 FC         = mpif90
 LD         = mpif90
@@ -10,8 +10,8 @@ ELPA_INC   = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
 ELPA_LIB   = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
 FFTW_INC   = $(GNU_PATH)/fftw/3.3-regtest/include
 FFTW_LIB   = $(GNU_PATH)/fftw/3.3-regtest/lib
-LIBINT_INC = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/include
-LIBINT_LIB = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/lib
+LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/include
+LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-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

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 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)
+# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 2.6.0, Libxc 4.3.4, ELPA 2019.05.001, PLUMED 2.5.2
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)
 CC         = mpicc
 FC         = mpif90
 LD         = mpif90
@@ -10,8 +10,8 @@ ELPA_INC   = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/include/elpa_openmp-$(ELPA_VER)
 ELPA_LIB   = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib
 FFTW_INC   = $(GNU_PATH)/fftw/3.3-regtest/include
 FFTW_LIB   = $(GNU_PATH)/fftw/3.3-regtest/lib
-LIBINT_INC = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/include
-LIBINT_LIB = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/lib
+LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/include
+LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/lib
 LIBXC_INC  = $(GNU_PATH)/libxc/4.3.4-regtest/include
 LIBXC_LIB  = $(GNU_PATH)/libxc/4.3.4-regtest/lib
 DFLAGS     = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC \

diff --git a/arch/Linux-x86-64-gfortran-regtest.sdbg b/arch/Linux-x86-64-gfortran-regtest.sdbg
@@ -1,13 +1,13 @@
-# 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)
+# Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 2.6.0, Libxc 4.3.4
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)
 CC         = gcc
 FC         = gfortran
 LD         = gfortran
 AR         = ar -r
 FFTW_INC   = $(GNU_PATH)/fftw/3.3-regtest/include
 FFTW_LIB   = $(GNU_PATH)/fftw/3.3-regtest/lib
-LIBINT_INC = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/include
-LIBINT_LIB = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/lib
+LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/include
+LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/lib
 LIBXC_INC  = $(GNU_PATH)/libxc/4.3.4-regtest/include
 LIBXC_LIB  = $(GNU_PATH)/libxc/4.3.4-regtest/lib
 DFLAGS     = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG

diff --git a/arch/Linux-x86-64-gfortran-regtest.ssmp b/arch/Linux-x86-64-gfortran-regtest.ssmp
@@ -1,13 +1,13 @@
-# 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)
+# Tested with: GFortran 7.4.0, FFTW 3.3, LAPACK 3.8.0, Libint 2.6.0, Libxc 4.3.4
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)
 CC         = gcc
 FC         = gfortran
 LD         = gfortran
 AR         = ar -r
 FFTW_INC   = $(GNU_PATH)/fftw/3.3-regtest/include
 FFTW_LIB   = $(GNU_PATH)/fftw/3.3-regtest/lib
-LIBINT_INC = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/include
-LIBINT_LIB = $(GNU_PATH)/libint/2.5.0-lmax-4-regtest/lib
+LIBINT_INC = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/include
+LIBINT_LIB = $(GNU_PATH)/libint/2.6.0-lmax-4-regtest/lib
 LIBXC_INC  = $(GNU_PATH)/libxc/4.3.4-regtest/include
 LIBXC_LIB  = $(GNU_PATH)/libxc/4.3.4-regtest/lib
 DFLAGS     = -D__FFTW3 -D__LIBINT -D__LIBXC -D__CHECK_DIAG

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 18.0.5.274 Build 20180823
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.4.243 Build 20190416
-#              Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2
+#              Intel MPI, MKL, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)
 
 include      $(MPI_PATH)/plumed/2.5.2/lib/plumed/src/lib/Plumed.inc.static
@@ -10,8 +10,8 @@ ELPA_VER    = 2019.05.001
 ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
 ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
 
-LIBINT_INC  = $(INTEL_PATH)/libint/2.5.0-lmax-4/include
-LIBINT_LIB  = $(INTEL_PATH)/libint/2.5.0-lmax-4/lib
+LIBINT_INC  = $(INTEL_PATH)/libint/2.6.0-lmax-4/include
+LIBINT_LIB  = $(INTEL_PATH)/libint/2.6.0-lmax-4/lib
 LIBXC_INC   = $(INTEL_PATH)/libxc/4.3.4/include
 LIBXC_LIB   = $(INTEL_PATH)/libxc/4.3.4/lib
 LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.14/include

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 18.0.5.274 Build 20180823
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.3.199 Build 20190206
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.0.4.243 Build 20190416
-#              Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2
+#              Intel MPI, MKL, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, November 2019)
 
 include      $(MPI_PATH)/plumed/2.5.2/lib/plumed/src/lib/Plumed.inc.static
@@ -10,8 +10,8 @@ ELPA_VER    = 2019.05.001
 ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/include/elpa_openmp-$(ELPA_VER)
 ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)-openmp/lib
 
-LIBINT_INC  = $(INTEL_PATH)/libint/2.5.0-lmax-4/include
-LIBINT_LIB  = $(INTEL_PATH)/libint/2.5.0-lmax-4/lib
+LIBINT_INC  = $(INTEL_PATH)/libint/2.6.0-lmax-4/include
+LIBINT_LIB  = $(INTEL_PATH)/libint/2.6.0-lmax-4/lib
 LIBXC_INC   = $(INTEL_PATH)/libxc/4.3.4/include
 LIBXC_LIB   = $(INTEL_PATH)/libxc/4.3.4/lib
 LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.14/include