Move Intel regtester to libint 2.5.0

cp2k · Jul 13, 2019 · 9bfbf9c · 9bfbf9c
1 parent a55c4e4
commit 9bfbf9c
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Showing 2 changed files with 24 additions and 26 deletions.
diff --git a/arch/Linux-x86-64-intel-regtest.popt b/arch/Linux-x86-64-intel-regtest.popt
@@ -1,20 +1,20 @@
 # 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 MPI, MKL, 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)
+#              Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.12, ELPA 2017.05.003, PLUMED 2.4.1
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2019)
 
 include      $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static
 
 ELPA_VER    = 2017.05.003
 ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
 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/4.3.4/include
-LIBXC_LIB   = $(INTEL_DIR)/libxc/4.3.4/lib
-LIBXSMM_INC = $(INTEL_DIR)/libxsmm/1.12/include
-LIBXSMM_LIB = $(INTEL_DIR)/libxsmm/1.12/lib
+LIBINT_INC  = $(INTEL_PATH)/libint/2.5.0-lmax-4/include
+LIBINT_LIB  = $(INTEL_PATH)/libint/2.5.0-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/1.12/include
+LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.12/lib
 
 CC          = mpiicc
 CPP         =
@@ -23,11 +23,10 @@ LD          = mpiifort
 AR          = ar -r
 CPPFLAGS    =
 DFLAGS      = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-              -D__MKL -D__MPI_VERSION=3 -D__PLUMED2 \
-              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
+              -D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__MAX_CONTR=4 \
               -D__parallel -D__SCALAPACK -D__CHECK_DIAG
-CFLAGS      = $(DFLAGS) -O2
-FCFLAGS     = $(DFLAGS) -O2 -xHost
+CFLAGS      = $(DFLAGS) -O2 -xHost
+FCFLAGS     = $(CFLAGS)
 FCFLAGS    += -fpp -fp-model precise -free -funroll-loops
 FCFLAGS    += -g -traceback
 FCFLAGS    += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
@@ -41,7 +40,7 @@ MKL_LIB     = ${MKLROOT}/lib/intel64
 LIBS        = $(PLUMED_DEPENDENCIES) -lgsl -lgslcblas -lz
 LIBS       += $(ELPA_LIB)/libelpa.a -lstdc++
 LIBS       += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
-LIBS       += $(LIBINT_LIB)/libderiv.a $(LIBINT_LIB)/libint.a
+LIBS       += $(LIBINT_LIB)/libint2.a
 LIBS       += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.a
 LIBS       += $(MKL_LIB)/libmkl_scalapack_lp64.a \
               -Wl,--start-group \

diff --git a/arch/Linux-x86-64-intel-regtest.psmp b/arch/Linux-x86-64-intel-regtest.psmp
@@ -1,20 +1,20 @@
 # 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 MPI, MKL, 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)
+#              Intel MPI, MKL, Libint 2.5.0, Libxc 4.3.4, libxsmm 1.12, ELPA 2017.05.003, PLUMED 2.4.1
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, July 2019)
 
 include      $(MPI_PATH)/plumed/2.4.1/lib/plumed/src/lib/Plumed.inc.static
 
 ELPA_VER    = 2017.05.003
 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_DIR)/libint/1.1.6-LARGE_L/include
-LIBINT_LIB  = $(INTEL_DIR)/libint/1.1.6-LARGE_L/lib
-LIBXC_INC   = $(INTEL_DIR)/libxc/4.3.4/include
-LIBXC_LIB   = $(INTEL_DIR)/libxc/4.3.4/lib
-LIBXSMM_INC = $(INTEL_DIR)/libxsmm/1.12/include
-LIBXSMM_LIB = $(INTEL_DIR)/libxsmm/1.12/lib
+LIBINT_INC  = $(INTEL_PATH)/libint/2.5.0-lmax-4/include
+LIBINT_LIB  = $(INTEL_PATH)/libint/2.5.0-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/1.12/include
+LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.12/lib
 
 CC          = mpiicc
 CPP         =
@@ -23,11 +23,10 @@ LD          = mpiifort
 AR          = ar -r
 CPPFLAGS    =
 DFLAGS      = -D__ELPA=201705 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBXSMM \
-              -D__MKL -D__MPI_VERSION=3 -D__PLUMED2 \
-              -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 \
+              -D__MKL -D__MPI_VERSION=3 -D__PLUMED2 -D__MAX_CONTR=4 \
               -D__parallel -D__SCALAPACK -D__CHECK_DIAG
-CFLAGS      = $(DFLAGS) -O2 -fopenmp
-FCFLAGS     = $(DFLAGS) -O2 -fopenmp -xHost
+CFLAGS      = $(DFLAGS) -O2 -fopenmp -xHost
+FCFLAGS     = $(CFLAGS)
 FCFLAGS    += -fpp -fp-model precise -free -funroll-loops
 FCFLAGS    += -g -traceback
 FCFLAGS    += -I${MKLROOT}/include -I${MKLROOT}/include/fftw
@@ -41,7 +40,7 @@ MKL_LIB     = ${MKLROOT}/lib/intel64
 LIBS        = $(PLUMED_DEPENDENCIES) -lgsl -lgslcblas -lz
 LIBS       += $(ELPA_LIB)/libelpa_openmp.a -lstdc++
 LIBS       += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
-LIBS       += $(LIBINT_LIB)/libderiv.a $(LIBINT_LIB)/libint.a
+LIBS       += $(LIBINT_LIB)/libint2.a
 LIBS       += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.a
 LIBS       += $(MKL_LIB)/libmkl_scalapack_lp64.a \
               -Wl,--start-group \