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2021. 2. 9. · It is used in CP2K, where it provides core functionality for linear scaling electronic structure theory. A general overview of the library has been published . A discussion of recent developments, in particular GPU work, has appeared as a chapter in 'Electronic Structure Calculations on Graphics Processing Units', John Wiley and Sons, ISBN 9781118661789, and is.

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CP2K with the SIRIUS engine adds extra functionalities Periodic structures are often better described in the planewave domain. natively support GPUs, MPI, OpenMP, RoCm (experimental) has a python interface Use symmetries when possible (or asked) Supports many XC (libxc support) and vdw functionals.In CP2K, there are other libraries that use GPUs (Sirius, COSMA,. 2022. 7. 28. · 2 /* CP2K: A general program to perform molecular dynamics simulations */ 3 ... 24 const grid_gpu_task_list *task_list, const int first_task, 25 const int last_task, const enum grid_func func, 26 const grid_gpu_layout *layout, const offloadStream_t stream,.

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I compiled cp2k (8.2) with minimal architecture makefile ARCH=Linux-x86-64-intel-minimal.psmp (not modified) It uses just MKL library. Intel MPI: version 2021.3.1 Build 20210719 Intel compiler: Intel(R) Fortran Intel(R) 64 Compiler Classic Version 2021.2.0 Build 20210228 Compilation run ok. I did cp2k regtests for this minimal set-up:.

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Submitting jobs to GPU nodes¶ To request a GPU, the -l gpu=<count> option should be used in your job submission. The scheduler will automatically select a GPU node based on. CP2K is freely available for all researchers and is used in all kinds of different fields, as for example in the chemical-pharmaceutical industry..

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The problem reaches back to at least 6d12638, which makes me wonder why nobody has noticed this before. Running tests/dbcsr_perf from DBCSR itself using multiple ranks/threads does not seem to reproduce the "multi-GPU crashes". Therefore, CP2K seems to "drive" DBCSR differently than DBCSR's own reproducer/test.

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