Fugaku-fujitsu-minimal.psmp

# arch file for CP2K on Fugaku with the Fujitsu compiler, with minimal dependencies.
# RIKEN uses Spack to provide libraries.

FFTW_DIR   := $(shell spack location -i fj-fftw)

CC          = mpifccpx
CXX         = mpiFCCpx
AR          = ar -r
FC          = mpifrtpx
LD          = mpifrtpx
DFLAGS      = -D__parallel -D__MPI_VERSION=3 -D__SCALAPACK
DFLAGS     += -D__FFTW3
FCFLAGS     = -Free -X08 -Kopenmp,SVE $(DFLAGS)
FCFLAGS    += -I$(FFTW_DIR)/include
CFLAGS      = -Kopenmp,SVE $(DFLAGS)
CXXFLAGS    = -Kopenmp,SVE $(DFLAGS)
LDFLAGS     = -SCALAPACK -SSL2 $(FCFLAGS)

# The libfftw.so provided by fj-fftw is missing the RPATH/RUNPATH to the compilers libfjcrt.so.1, add it explicitly to avoid a warning.
LIBS       += -L$(FFTW_DIR)/lib -lfftw3 -lfftw3_omp -lfjcrt

# the compiler runs out of memory when optimizing the following:
mp2_eri.o: mp2_eri.F
	$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
	$(FC) -c $(FCFLAGS) -O0 -D__SHORT_FILE__="\"$(subst $(SRCDIR)/,,$<)\"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)

# Note: the Fujitsu compiler still has a problem with some INTENT specifications in DBCSR and you may have to apply the following patch:
#   diff --git a/exts/dbcsr/src/dist/dbcsr_dist_methods.F b/exts/dbcsr/src/dist/dbcsr_dist_methods.F
#   index 38a5724e3..a3f242da4 100644
#   --- a/exts/dbcsr/src/dist/dbcsr_dist_methods.F
#   +++ b/exts/dbcsr/src/dist/dbcsr_dist_methods.F
#   @@ -77,7 +77,7 @@ CONTAINS
#             OPTIONAL                                        :: template
#          INTEGER, INTENT(IN), OPTIONAL                      :: group
#          INTEGER, DIMENSION(:, :), OPTIONAL, POINTER        :: pgrid
#   -      INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_dist, col_dist
#   +      INTEGER, DIMENSION(:), POINTER, CONTIGUOUS             :: row_dist, col_dist
#          LOGICAL, INTENT(IN), OPTIONAL                      :: reuse_arrays
#
#          TYPE(dbcsr_mp_obj)                                 :: mp_env
#   @@ -116,7 +116,7 @@ CONTAINS
#             !! distribution
#          TYPE(dbcsr_mp_obj), INTENT(IN)                     :: mp_env
#             !! multiprocessing environment
#   -      TYPE(array_i1d_obj), INTENT(IN)                    :: row_dist_block, col_dist_block
#   +      TYPE(array_i1d_obj)                                :: row_dist_block, col_dist_block
#          TYPE(array_i1d_obj), INTENT(IN), OPTIONAL          :: local_rows, local_cols
#
#          INTEGER, DIMENSION(:), POINTER, CONTIGUOUS         :: cont_row_dist, cont_col_dist, &
#   @@ -145,7 +145,7 @@ CONTAINS
#             !! distribution
#          TYPE(dbcsr_mp_obj), INTENT(IN)                     :: mp_env
#             !! multiprocessing environment
#   -      INTEGER, DIMENSION(:), INTENT(IN), POINTER, CONTIGUOUS :: row_dist_block, col_dist_block
#   +      INTEGER, DIMENSION(:), POINTER, CONTIGUOUS             :: row_dist_block, col_dist_block
#          INTEGER, DIMENSION(:), INTENT(IN), OPTIONAL, &
#             POINTER, CONTIGUOUS                             :: local_rows, local_cols
#          LOGICAL, OPTIONAL