Change HIP flags for DBCSR to use OFFLOAD_FLAGS

INSTALL.md

@@ -180,13 +180,14 @@ the FFTW3 threading library libfftw3_threads (or libfftw3_omp) is required.
 
 - Specify OFFLOAD_CC (e.g. `OFFLOAD_CC = nvcc`) and
   OFFLOAD_FLAGS (e.g. `OFFLOAD_FLAGS = -O3 -g -w --std=c++11`) variables.
+  Remember to include the support for the C++11 standard.
 - Use the `-D__DBCSR_ACC` and `OFFLOAD_TARGET=cuda` to enable
   accelerator support for matrix multiplications.
 - Add `-lstdc++ -lcudart -lnvrtc -lcuda -lcublas` to LIBS.
 - Specify the GPU type (e.g. `GPUVER   = P100`),
   possible values are K20X, K40, K80, P100, V100.
-- Specify the C++ compiler (e.g. `CXX = g++`). Remember to set the flags to
-  support C++11 standard.
+- Specify the C++ compiler (e.g. `CXX = g++`) and the CXXFLAGS to support
+  the C++11 standard.
 - Use `-D__PW_CUDA` for CUDA support for PW (gather/scatter/fft) calculations.
 - CUFFT 7.0 has a known bug and is therefore disabled by default.
   NVIDIA's webpage list a patch (an upgraded version cufft i.e. >= 7.0.35) -
@@ -329,12 +330,12 @@ The code for the grid backend was developed and tested on Mi100 but should work
 out of the box on Nvidia hardware as well.
 
 - USE `-D__GRID_HIP` to enable AMD GPU support for collocate and integrate
-  runtines.
+  rountines.
 - Add `GPUVER=Mi50, Mi60, Mi100`
-- Add 'OFFLOAD_CC = hipcc'
+- Add `OFFLOAD_CC = hipcc`
 - Add  `-lamdhip64` to the `LIBS` variable
 - Add `OFFLOAD_FLAGS ='-fopenmp -m64 -pthread -fPIC -D__GRID_HIP -O2
-  --offload-arch=gfx908 --rocm-path=$(ROCM_PATH)`' where 'ROCM_PATH' is the path
+  --offload-arch=gfx908 --rocm-path=$(ROCM_PATH)'` where `ROCM_PATH` is the path
   where the rocm sdk resides. Architectures Mi100 (gfx908), Mi50 (gfx906)
 - the hip backend for the grid library supports nvidia hardware as well. It uses
   the same code and can be used to validate the backend in case of access to
@@ -342,11 +343,10 @@ out of the box on Nvidia hardware as well.
   and set the `OFFLOAD_FLAGS` with right `nvcc` parameters (see the cuda section
   of this document). The environment variable `HIP_PLATFORM` should be set to
   `HIP_PLATFORM=nvidia` to indicate to hipcc to use the nvcc compiler instead.
+- Specify the C++ compiler (e.g. `CXX = g++`). Remember to set the
+  CXXFLAGS flags to support C++11 standard.
 - When the HIP backend is enabled for DBCSR using `-D__DBCSR_ACC`, then add
-  `-D__HIP_PLATFORM_AMD__` to `CXXFLAGS` and `OFFLOAD_TARGET=hip`
-  in the CP2K arch file.
-  DBCSR will then be built with `CXX` and `CXXFLAGS` and avoid linking with
-  multiple conflicting OpenMP runtimes.
+  `-D__HIP_PLATFORM_AMD__` to `CXXFLAGS` and `OFFLOAD_TARGET=hip`.
 - Use `-D__OFFLOAD_PROFILING` to turn on the AMD ROC TX and Tracer libray.
   It requires to link `-lroctx64 -lroctracer64`.
 

exts/Makefile.inc

@@ -24,6 +24,8 @@ DBCSR_ACCFLAGS := $(OFFLOAD_FLAGS)
 else ifeq (hip,$(DBCSR_USE_ACCEL))
 DBCSR_ACC := $(CXX)
 DBCSR_ACCFLAGS := $(CXXFLAGS)
+else
+$(error "Invalid OFFLOAD_TARGET=$(OFFLOAD_TARGET)")
 endif
 endif
 

exts/build_dbcsr/Makefile

@@ -8,15 +8,8 @@
 # For this reason, this Makefile must be compatible with the CP2K
 # compilation and tested within CP2K.
 #
-# You can compile DBCSR by running from the DBCSR main directory with:
-#
-# > make -f .cp2k/Makefile ARCH=<CP2K ARCH file>
-#
-# where we provide an ARCH file as described in the CP2K installation.
-#
 # The ARCH file can set the variables:
 #
-# CXX => C++ compiler, e.g. g++ or mpicxx
 # CC  => C compiler, e.g. gcc or mpicc
 # FC  => Fortran compiler, e.g. gfortran or mpifort
 # LD  => Linker, e.g. gfortran or mpifort
@@ -117,7 +110,6 @@ endif
 else ifeq (hip,$(USE_ACCEL))
 override ACCFLAGS += -D__HIP
 FCFLAGS += -D__HIP
-CXXFLAGS += -D__HIP
 # OpenCL backend
 else ifeq (opencl,$(USE_ACCEL))
 CFLAGS += -D__OPENCL

exts/build_dbcsr/README.md

@@ -1,3 +0,0 @@
-# This directory is used for the inclusion of the DBCSR library in CP2K
-
-It is not supported by DBCSR development

tools/toolchain/scripts/arch_base.tmpl

@@ -11,6 +11,7 @@ WFLAGS      = ${WFLAGS}
 FCDEBFLAGS  = ${FCDEBFLAGS}
 CFLAGS      = ${CFLAGS}
 FCFLAGS     = ${FCFLAGS}
+CXXFLAGS    = ${CXXFLAGS}
 #
 LDFLAGS     = ${LDFLAGS}
 LIBS        = ${LIBS}