Actually, CP2K has other GPU accelerated part with the v8.2.<div>Please, refer to the relevant <a href="https://github.com/cp2k/cp2k/blob/master/INSTALL.md#2j-cuda-optional-improved-performance-on-gpu-systems">INSTALL.md</a> . I do recommend to use the toolchain installation to get the correct CUDA installation of CP2K.</div><div><br></div><div>Best regards,</div><div><br></div><div>Alfio<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 24 novembre 2021 alle 08:52:15 UTC+1 qiy...@gmail.com ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><br>Have you checked this <a href="https://www.cp2k.org/howto:compile_with_cuda" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://www.cp2k.org/howto:compile_with_cuda&source=gmail&ust=1637916766142000&usg=AFQjCNE_mykKhwcyUxIxx6G728Jctr49Nw">URL</a>? currently only DBCSR is running on GPU, make sure your simulations uses that.<br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年11月20日星期六 UTC+8 01:33:43<<a href data-email-masked rel="nofollow">7510...@qq.com</a>> 写道：<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">你好，我已收到邮件~谢谢</blockquote></div></blockquote></div>

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