Add arch file for GNU with MKL

arch/CRAY-XC40_gnu-mkl.psmp

@@ -0,0 +1,92 @@
+# Tested with: GFortran 8.3.0, MPICH 3.2.1, MKL 19.1.1.217, Libint 2.6.0,
+#              LIBXC 5.1.4, LIBVORI 210412, ELPA 2020.11.001, PLUMED 2.6.2,
+#              SPGLIB 1.16.0
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, May 2021)
+
+# Cray XC40 (Piz Daint, CSCS, multi-core partition)
+
+# Program environments:
+#  module add daint-mc
+#  module rm PrgEnv-cray
+#  module add PrgEnv-gnu
+#  module rm gcc/10.1.0
+#  module add gcc/8.3.0
+#  module rm cray-libsci/20.09.1
+
+GNU_PATH    = /store/psi/psi01/mkrack/daint/mc/gnu/8.3.0
+MPI_PATH    = $(GNU_PATH)/mpich
+
+MKLROOT     = /opt/intel/compilers_and_libraries_2020.1.217/linux/mkl
+MKL_INC     = $(MKLROOT)/include
+MKL_LIB     = $(MKLROOT)/lib/intel64
+
+CC          = cc
+FC          = ftn
+LD          = ftn
+AR          = ar -r
+
+include       $(MPI_PATH)/plumed2/2.6.2/lib/plumed/src/lib/Plumed.inc.static
+
+ELPA_VER    = 2020.11.001
+ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa-$(ELPA_VER)
+ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
+
+LIBINT_INC  = $(GNU_PATH)/libint/2.6.0-lmax-6/include
+LIBINT_LIB  = $(GNU_PATH)/libint/2.6.0-lmax-6/lib
+
+LIBVORI_LIB = $(GNU_PATH)/libvori/210412/lib
+
+LIBXC_INC   = $(GNU_PATH)/libxc/5.1.4/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/5.1.4/lib
+
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib
+
+# cc, CC, and ftn include already the proper -march flag
+CFLAGS      = -O3 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g
+
+DFLAGS      = -D__ELPA
+DFLAGS     += -D__FFTW3
+DFLAGS     += -D__LIBINT
+DFLAGS     += -D__LIBVORI
+DFLAGS     += -D__LIBXC
+DFLAGS     += -D__MAX_CONTR=4
+DFLAGS     += -D__MKL
+DFLAGS     += -D__MPI_VERSION=3
+DFLAGS     += -D__PLUMED2
+DFLAGS     += -D__SPGLIB
+DFLAGS     += -D__parallel
+DFLAGS     += -D__SCALAPACK
+#DFLAGS     += -D__CHECK_DIAG
+
+CFLAGS     += $(DFLAGS)
+CFLAGS     += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+CFLAGS     += -I$(LIBINT_INC)
+CFLAGS     += -I$(LIBXC_INC)
+CFLAGS     += -I$(MKL_INC) -I$(MKL_INC)/fftw
+CFLAGS     += -I$(SPGLIB_INC)
+
+FCFLAGS     = $(CFLAGS)
+FCFLAGS    += -fbacktrace
+FCFLAGS    += -ffree-form
+FCFLAGS    += -ffree-line-length-none
+FCFLAGS    += -fno-omit-frame-pointer
+FCFLAGS    += -std=f2008
+
+LDFLAGS     = $(FCFLAGS) -static
+
+LIBS        = $(PLUMED_DEPENDENCIES) -lz
+LIBS       += $(ELPA_LIB)/libelpa.a
+LIBS       += $(LIBVORI_LIB)/libvori.a
+LIBS       += $(LIBXC_LIB)/libxcf03.a
+LIBS       += $(LIBXC_LIB)/libxc.a
+LIBS       += $(LIBINT_LIB)/libint2.a
+LIBS       += $(SPGLIB_LIB)/libsymspg.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       += -ldl -lstdc++