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Update Fugaku arch file and remove K

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* remove out-dated comment
* fix link failure of libcp2k_unittest

| LD       | LDFLAGS       | cp2k.psmp | libcp2k_unittest.psmp |
|----------|---------------|-----------|-----------------------|
| mpiFCCpx | --linkfortran | OK        | OK                    |
| mpifrtpx |               | OK        | error                 |
| mpifrtpx | -mlcmain=main | error     | OK                    |
This commit is contained in:
Eisuke Kawashima 2022-01-23 10:32:52 +09:00 • committed by Ole Schütt
parent 42ca8932b4
commit 8f2b88ff5e
2 changed files with 4 additions and 58 deletions
Download patch file Download diff file Expand all files Collapse all files

40
arch/Fugaku-fujitsu-minimal.psmp
View file

@ -1,20 +1,21 @@
# 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)
# XXX: you may have to append a hash, e.g., /3q6zoxs
FFTW_DIR := $(shell spack location -i fujitsu-fftw)
CC = mpifccpx
CXX = mpiFCCpx
AR = ar -r
FC = mpifrtpx
LD = mpifrtpx
LD = mpiFCCpx
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)
LDFLAGS = -SCALAPACK -SSL2 $(CXXFLAGS) --linkfortran
# The libfftw.so provided by fj-fftw is missing the RPATH/RUNPATH to the compilers libfjcrt.so.1, add it explicitly to avoid a warning.
LIBS += -L$(FFTW_DIR)/lib -lfftw3 -lfftw3_omp -lfjcrt
@ -23,36 +24,3 @@ LIBS += -L$(FFTW_DIR)/lib -lfftw3 -lfftw3_omp -lfjcrt
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

22
arch/K-computer.psmp
View file

@ -1,22 +0,0 @@
# Minimal Configuration for K-Computer (Fujitsu)
# http://www.fujitsu.com/global/about/tech/k/
# SPARC64 VIIIfx CPU designed and developed by Fujitsu
# Tofu interconnect: 6-Dimensional Mesh/Torus Topology Network Technology
# WARNING: The clause "collapse(n)" had troubles on the Fujitsu compiler
# (K-computer and Fujitsu FX10 machine) until the version
# Fujitsu Fortran Driver Ver. 1.2.1 P-id T01641-02 (2013).
# You might well need to better tune your own compilation !
# The above bug should have been fixed in Fujitsu Fortran Driver
# Ver. 1.2.1 P-id T01641-04 (2014)
# (MB-University of Tokyo, 2014).
CC = mpifccpx -c -O
FC = mpifrtpx -c
FC_fixed = mpifrtpx -FI -c
LD = mpifrtpx
AR = /usr/bin/ar -r
DFLAGS = -D__GFORTRAN -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK
FCFLAGS = -Aw -O3 -Kfast,openmp -Kopenmp -Ksimd -Kparallel -X03 -Free -Cpp -Ccpp
LDFLAGS = $(FCFLAGS) -L$(HOME)/lib
LIBS = $(FCFLAGS) -SSL2BLAMP -SCALAPACK -Ntl_trt
OBJECTS_ARCHITECTURE = machine_intel.o