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howto:compile_with_cuda [2019/04/09 10:36] – [Profiling] alazzarohowto:compile_with_cuda [2026/10/14 12:11] (current) – fstein
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 ====== How to Compile CP2K with CUDA Support ====== ====== How to Compile CP2K with CUDA Support ======
-Currently three major operations in CP2K support CUDA-acceleration: 
  
-  * Anything that uses ''dbcsr_multiply'', i.e. sparse matrix multiplication, when compiled with ''%%-D__ACC -D__DBCSR_ACC%%''. This benefits in particular the [[doi>10.1021/ct200897x| linear scaling DFT]] code. See also [[http://dbcsr.cp2k.org | the DBCSR project.]] +This has been moved to [[https://manual.cp2k.org/trunk/technologies/accelerators/index.html]].
-  * FFTs, when compiled with ''%%-D__PW_CUDA%%''. +
-  * If linked against an accelerated scalapack/blas library (in particular pdgemm/pdsyrk/dgemm) that executes these calls on the GPU. The impact of this is most visible for MP2 and RPA calculations. On the hybrid Cray XC50 linking against cray-libsci_acc makes this happen. +
- +
-To enable all CUDA acceleration options the following lines have to be added to the ARCH-file: +
-<code> +
-NVCC    = /path_to_cuda/bin/nvcc +
-DFLAGS += -D__ACC -D__DBCSR_ACC -D__PW_CUDA +
-LIBS   += -lcudart -lcublas -lcufft -lrt +
-</code> +
- +
-See [[https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems | here]] for details. +
-As a prerequisite the [[https://developer.nvidia.com/cuda-toolkit |Nvidia CUDA Toolkit ]] has to be installed. +
- +
- +
-===== Libcusmm ===== +
-The acceleration of DBCSR is performed by libcusmm. This library provides a number of kernels. Each of these kernels can multiply blocks of specific blocksizes. The blocksizes of a simulation are determined by the employed basis-set. As of DBCSR 1.1, by default libcusmm is able to generate any kernel for {m,n,k}≤80, see [[ https://github.com/cp2k/dbcsr/blob/develop/src/acc/libsmm_acc/libcusmm/README.md | here]] for more details. The //DBCSR Statistics// are printed at the end of every CP2K-run, example +
- +
-<code> +
- ------------------------------------------------------------------------------- +
- -                                                                             - +
- -                                DBCSR STATISTICS                             - +
- -                                                                             - +
- ------------------------------------------------------------------------------- +
- COUNTER                                      CPU                  ACC      ACC% +
- number of processed stacks                   160                   64      28.6 +
- matmuls inhomo. stacks                     11880                    0       0.0 +
- matmuls total                             132360                53530      28.8 +
- flops  13 x   13 x   13                        0             33218640     100.0 +
- flops  24 x   13 x   13                        0             55177824     100.0 +
-... +
- flops total                           1452705420            657928368      31.2 +
- marketing flops                       2048000000 +
- ------------------------------------------------------------------------------- +
-</code> +
- +
-More supported GPUs can be added, please refer to [[howto:libcusmm | this howto]]. +
- +
-===== Profiling ===== +
-If you are interested in profiling CP2K with nvprof have a look at [[dev:profiling#nvprof | these remarks]].+
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