building CP2K with DBCSR on AMD GPUs

Ada Sedova

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Aug 9, 2021, 2:15:11 PM8/9/21

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Hi!

I am trying to build and test CP2K with DBCSR on a new AMD system at the OLCF. I went through the toolchain and seem to have successfully built things that do run on the GPUs using Mi100s and GNU with CLE.

However, I realized that the linear scaling tests are not running with any % in the ACC column in the stats, and in fact, the arch file that I created did not have -D___DBCSR_ACC in the flags. When I added this flag, I get:

.cp2k/Makefile:124: *** GPUVER not recognized. Stop.

GPUVER is set to Mi100, which seemed to be ok for the other GPU parts of the code-- I see GPU in the grid statistics at the end of the test jobs I have run.

What am I doing wrong with the DBCSR build? I don't see a lot of documentation in the toolchain about DBCSR.

Thanks!

Ada

Ada Sedova

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Aug 9, 2021, 4:49:15 PM8/9/21

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I tried changing Mi50 to Mi100 in the dbcsr/.cp2k/Makefile (line 121: else ifeq ($(GPUVER),Mi50)), but now it seems the build system is looking for OBJ_SRC_FILES += $(LIBSMM_ACC_DIR)/../hipblaswrap/hipblas.cpp which doesn't exist.

Alfio Lazzaro

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Sep 27, 2021, 9:34:04 AM9/27/21

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Hello Ada,

Sorry for the late reply, took a while to get DBCSR-HIP fully integrated in the CP2K toolchain.

I merged the PR today (https://github.com/cp2k/cp2k/pull/1640), please give a try.

Alfio

Ada Sedova

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Oct 5, 2021, 10:26:36 AM10/5/21

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This is great, Alfio! I will be testing it asap.

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