Include SIRIUS into Intel regression tester

cp2k · May 22, 2021 · 29a830f · 29a830f
1 parent 57ffdb9
commit 29a830f
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Showing 3 changed files with 49 additions and 14 deletions.
diff --git a/arch/Linux-x86-64-gfortran-regtest.psmp b/arch/Linux-x86-64-gfortran-regtest.psmp
@@ -1,6 +1,6 @@
 # Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.9.1, ScaLAPACK 6819b24, FFTW 3.3.9,
 #              LIBINT 2.6.0, LIBXC 5.1.4, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0,
-#              LIBVORI 210412, SIRIUS 7.0.2
+#              LIBVORI 210412, SIRIUS 7.0.2, OpenBLAS 0.3.15
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, May 2021)
 
 CC          = mpicc
@@ -79,11 +79,11 @@ FCFLAGS    += -I$(FFTW_INC)
 FCFLAGS    += -I$(LIBINT_INC)
 FCFLAGS    += -I$(LIBXC_INC)
 FCFLAGS    += -I$(SIRIUS_INC)
+FCFLAGS    += -I$(SPGLIB_INC)
 
 LDFLAGS     = $(FCFLAGS) -fsanitize=leak
 
-LIBS        = $(PLUMED_DEPENDENCIES) -lgsl -lgslcblas -lz
-LIBS       += ${SIRIUS_LIB}/libsirius.a
+LIBS        = $(PLUMED_DEPENDENCIES)
 LIBS       += $(ELPA_LIB)/libelpa_openmp.a
 LIBS       += $(LIBVORI_LIB)/libvori.a
 LIBS       += $(LIBXC_LIB)/libxcf03.a
@@ -92,15 +92,17 @@ LIBS       += $(LIBINT_LIB)/libint2.a
 LIBS       += $(SPGLIB_LIB)/libsymspg.a
 LIBS       += $(FFTW_LIB)/libfftw3.a
 LIBS       += $(FFTW_LIB)/libfftw3_threads.a
-#LIBS       += -L$(COSMA_LIB) lcosma_pxgemm -lcosma -lcosta_scalapack -lcosta
-LIBS       += $(MPI_LIBRARY_PATH)/libscalapack.a
-LIBS       += $(LIBPATH)/liblapack.a
-LIBS       += $(LIBPATH)/libblas.a
 # Only needed for SIRIUS
+LIBS       += ${SIRIUS_LIB}/libsirius.a
 LIBS       += $(GNU_PATH)/SpFFT/0.9.13/lib/libspfft.a
 LIBS       += $(GNU_PATH)/SpLA/1.2.1/lib/libspla.a
 LIBS       += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
-LIBS       += $(GNU_PATH)/OpenBLAS/0.3.15/lib/libopenblas.a
 #
+#LIBS       += -L$(COSMA_LIB) lcosma_pxgemm -lcosma -lcosta_scalapack -lcosta
+LIBS       += $(MPI_LIBRARY_PATH)/libscalapack.a
+LIBS       += $(LIBPATH)/liblapack.a
+LIBS       += $(GNU_PATH)/OpenBLAS/0.3.15/lib/libopenblas.a
+LIBS       += $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a
+LIBS       += $(LIBPATH)/libz.a
 LIBS       += -ldl
 LIBS       += -lstdc++
diff --git a/arch/Linux-x86-64-gfortran.psmp b/arch/Linux-x86-64-gfortran.psmp
@@ -1,6 +1,6 @@
 # Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.9.1, ScaLAPACK 6819b24, FFTW 3.3.9,
 #              LIBINT 2.6.0, LIBXC 5.1.4, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0,
-#              LIBVORI 210412, LIBXSMM 1.16.1
+#              LIBVORI 210412, LIBXSMM 1.16.1, SIRIUS 7.0.2, OpenBLAS 0.3.15
 # Author: Matthias Krack (matthias.krack@psi.ch, PSI, May 2021)
 
 CC          = mpicc
@@ -10,6 +10,9 @@ AR          = ar -r
 
 include       $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static
 
+#COSMA_INC   = $(GNU_PATH)/COSMA/2.4.0/include
+#COSMA_LIB   = $(GNU_PATH)/COSMA/2.4.0/lib
+
 ELPA_VER    = 2020.11.001
 ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
 ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
@@ -28,6 +31,9 @@ LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.4/lib
 LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.16.1/include
 LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.16.1/lib
 
+SIRIUS_INC  = $(GNU_PATH)/sirius/7.0.2/include
+SIRIUS_LIB  = $(GNU_PATH)/sirius/7.0.2/lib
+
 SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
 SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
 
@@ -45,22 +51,27 @@ DFLAGS     += -D__PLUMED2
 DFLAGS     += -D__SPGLIB
 DFLAGS     += -D__parallel
 DFLAGS     += -D__SCALAPACK
+DFLAGS     += -D__SIRIUS
+#DFLAGS     += -D__CHECK_DIAG
 
 FCFLAGS     = $(CFLAGS) $(DFLAGS)
 FCFLAGS    += -fbacktrace
 FCFLAGS    += -ffree-form
 FCFLAGS    += -ffree-line-length-none
 FCFLAGS    += -fno-omit-frame-pointer
 FCFLAGS    += -std=f2008
+#FCFLAGS    += -I$(COSMA_INC)
 FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
 FCFLAGS    += -I$(FFTW_INC)
 FCFLAGS    += -I$(LIBINT_INC)
 FCFLAGS    += -I$(LIBXC_INC)
 FCFLAGS    += -I$(LIBXSMM_INC)
+FCFLAGS    += -I$(SIRIUS_INC)
+FCFLAGS    += -I$(SPGLIB_INC)
 
 LDFLAGS     = $(FCFLAGS) -static-libgfortran
 
-LIBS        = $(PLUMED_DEPENDENCIES) $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a $(LIBPATH)/libz.a
+LIBS        = $(PLUMED_DEPENDENCIES)
 LIBS       += $(ELPA_LIB)/libelpa_openmp.a
 LIBS       += $(LIBVORI_LIB)/libvori.a
 LIBS       += $(LIBXC_LIB)/libxcf03.a
@@ -71,9 +82,18 @@ LIBS       += $(FFTW_LIB)/libfftw3.a
 LIBS       += $(FFTW_LIB)/libfftw3_threads.a
 LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
 LIBS       += $(LIBXSMM_LIB)/libxsmm.a
+# Only needed for SIRIUS
+LIBS       += ${SIRIUS_LIB}/libsirius.a
+LIBS       += $(GNU_PATH)/SpFFT/0.9.13/lib/libspfft.a
+LIBS       += $(GNU_PATH)/SpLA/1.2.1/lib/libspla.a
+LIBS       += $(GNU_PATH)/hdf5/1.12.0/lib/libhdf5.a
+#
+#LIBS       += -L$(COSMA_LIB) lcosma_pxgemm -lcosma -lcosta_scalapack -lcosta
 LIBS       += $(MPI_LIBRARY_PATH)/libscalapack.a
 LIBS       += $(LIBPATH)/liblapack.a
-LIBS       += $(LIBPATH)/libblas.a
+LIBS       += $(GNU_PATH)/OpenBLAS/0.3.15/lib/libopenblas.a
+LIBS       += $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a
+LIBS       += $(LIBPATH)/libz.a
 LIBS       += -ldl
 LIBS       += -lpthread
 LIBS       += -lstdc++
diff --git a/arch/Linux-x86-64-intel-regtest.psmp b/arch/Linux-x86-64-intel-regtest.psmp
@@ -3,8 +3,8 @@
 #              Intel(R) Fortran Intel(R) 64 Compiler for applications running on Intel(R) 64, Version 19.1.3.304 Build 20200925
 #              Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.1 Build 20201112
 #              Intel MPI, MKL, LIBINT 2.6.0, LIBXC 5.1.4, LIBXSMM 1.16.1, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0,
-#              LIBVORI 210412
-# Author: Matthias Krack (matthias.krack@psi.ch, PSI, April 2021)
+#              LIBVORI 210412, SIRIUS 7.0.2
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, May 2021)
 
 CC          = mpiicc
 FC          = mpiifort
@@ -28,6 +28,9 @@ LIBXC_LIB   = $(INTEL_PATH)/libxc/5.1.4/lib
 LIBXSMM_INC = $(INTEL_PATH)/libxsmm/1.16.1/include
 LIBXSMM_LIB = $(INTEL_PATH)/libxsmm/1.16.1/lib
 
+SIRIUS_INC  = $(INTEL_PATH)/sirius/7.0.2/include
+SIRIUS_LIB  = $(INTEL_PATH)/sirius/7.0.2/lib
+
 SPGLIB_INC  = $(INTEL_PATH)/spglib/1.16.0/include
 SPGLIB_LIB  = $(INTEL_PATH)/spglib/1.16.0/lib
 
@@ -48,6 +51,7 @@ DFLAGS     += -D__PLUMED2
 DFLAGS     += -D__SPGLIB
 DFLAGS     += -D__parallel
 DFLAGS     += -D__SCALAPACK
+DFLAGS     += -D__SIRIUS
 DFLAGS     += -D__CHECK_DIAG
 
 FCFLAGS     = $(CFLAGS) $(DFLAGS)
@@ -60,27 +64,36 @@ FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
 FCFLAGS    += -I$(LIBINT_INC)
 FCFLAGS    += -I$(LIBXC_INC)
 FCFLAGS    += -I$(LIBXSMM_INC)
+FCFLAGS    += -I$(SIRIUS_INC)
 FCFLAGS    += -I$(SPGLIB_INC)
 
 LDFLAGS     = $(FCFLAGS) -static-intel -static_mpi
 LDFLAGS_C   = -nofor-main
 
 MKL_LIB     = $(MKLROOT)/lib/intel64
 
-LIBS        = $(PLUMED_DEPENDENCIES) $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a $(LIBPATH)/libz.a
+LIBS        = $(PLUMED_DEPENDENCIES)
 LIBS       += $(ELPA_LIB)/libelpa_openmp.a
 LIBS       += $(LIBVORI_LIB)/libvori.a
 LIBS       += $(LIBXC_LIB)/libxcf03.a $(LIBXC_LIB)/libxc.a
 LIBS       += $(LIBINT_LIB)/libint2.a
 LIBS       += $(LIBXSMM_LIB)/libxsmmf.a $(LIBXSMM_LIB)/libxsmm.a
 LIBS       += $(SPGLIB_LIB)/libsymspg.a
+# Only needed for SIRIUS
+LIBS       += ${SIRIUS_LIB}/libsirius.a
+LIBS       += $(INTEL_PATH)/SpFFT/0.9.13/lib/libspfft.a
+LIBS       += $(INTEL_PATH)/SpLA/1.2.1/lib/libspla.a
+LIBS       += $(INTEL_PATH)/hdf5/1.12.0/lib/libhdf5.a
+#
 LIBS       += $(MKL_LIB)/libmkl_scalapack_lp64.a
 LIBS       += -Wl,--start-group
 LIBS       += $(MKL_LIB)/libmkl_intel_lp64.a
 LIBS       += $(MKL_LIB)/libmkl_sequential.a
 LIBS       += $(MKL_LIB)/libmkl_core.a
 LIBS       += $(MKL_LIB)/libmkl_blacs_intelmpi_lp64.a
 LIBS       += -Wl,--end-group
+LIBS       += $(GSL_LIBRARY_DIR)/libgsl.a $(GSL_LIBRARY_DIR)/libgslcblas.a
+LIBS       += $(LIBPATH)/libz.a
 LIBS       += $(GCC_LIBRARY_DIR)/libstdc++.a
 
 # Required due to memory leak that occurs if high optimisations are used