<div dir="ltr">Hi Yang,<div><br></div><div><br></div><div>Thank you very much for your reply. I found I have compiled CP2K with CUDA successfully. I only finished the compile with CPU bu using the local.psmp. </div><div>Now when I compile the CP2K using the local_cuda file.The error shown as below. Could you find anything wrong with this error. Here I attached the local_cuda file here. </div><div><br></div><div>Thank you very much for ant suggestion in advance .</div><div> Merry Christmas!</div><p class="separator" style="text-align: center; clear: both;"><img src="cid:54610727-02ae-45db-8ce8-421fc31a07f1" alt="error.jpg" width="320" height="78" style="margin-left: 1em; margin-right: 1em;"></p><p class="separator" style="text-align: center; clear: both;"><br></p><p class="separator" style="text-align: center; clear: both;">Liyi Bai</p><p class="separator" style="text-align: center; clear: both;"><br></p><div><br>在 2019年12月24日星期二 UTC+9下午2:38:11，jt Yang写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi, bai<div><br></div><div>If you've compiled a CP2K with GPU supported, it should under "exe/local_cuda/",</div><div>you should complie the codes with GPU option to get a GPU version, not just complie it on a GPU node.</div><div><br></div><div>You can follow the official advices on CP2K's intallation instruction page,</div><div>see what I've posted here may also make some helps.</div><div><a href="https://groups.google.com/forum/#!topic/cp2k/W8gKaspnqxo" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/forum/#!topic/cp2k/W8gKaspnqxo';return true;" onclick="this.href='https://groups.google.com/forum/#!topic/cp2k/W8gKaspnqxo';return true;">https://groups.google.com/<wbr>forum/#!topic/cp2k/W8gKaspnqxo</a></div><div><br></div><div>And also here which <a href="https://github.com/oschuett" style="font-family:-apple-system,BlinkMacSystemFont,"Segoe UI",Helvetica,Arial,sans-serif,"Apple Color Emoji","Segoe UI Emoji";font-size:14px;background-color:initial;color:rgb(88,96,105);max-width:125px;outline-width:0px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;display:inline-block;vertical-align:top" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Foschuett\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHZ_33IvxQe0D95jk7rH8uPXLFLUw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Foschuett\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHZ_33IvxQe0D95jk7rH8uPXLFLUw';return true;">oschuett</a><span style="color:rgb(88,96,105);font-family:-apple-system,BlinkMacSystemFont,"Segoe UI",Helvetica,Arial,sans-serif,"Apple Color Emoji","Segoe UI Emoji";font-size:14px"> </span><span style="font-family:-apple-system,BlinkMacSystemFont,"Segoe UI",Helvetica,Arial,sans-serif,"Apple Color Emoji","Segoe UI Emoji";font-size:14px"><font color="#000000">posted</font></span><span style="color:rgb(88,96,105);font-family:-apple-system,BlinkMacSystemFont,"Segoe UI",Helvetica,Arial,sans-serif,"Apple Color Emoji","Segoe UI Emoji";font-size:14px">:</span></div><div><a href="https://github.com/cp2k/cp2k/issues/702" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fissues%2F702\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFUOsdMLVKoOSpt8HKH1XZ1XFElGg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fgithub.com%2Fcp2k%2Fcp2k%2Fissues%2F702\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFUOsdMLVKoOSpt8HKH1XZ1XFElGg';return true;">https://github.com/cp2k/cp2k/<wbr>issues/702</a><br></div><div>May mean CP2K not support multi-GPU yet, so when you run it successfully at last, it will only run on one GPU, but you can still give a thumb up to the issue.</div><div><br></div><div>Good luck,</div><div><br></div><div>J.T.Yang</div><div><br></div><div>On Friday, December 13, 2019 at 6:50:22 PM UTC+8, lizzy bai wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Users.<div><br></div><div>I have compiled the Cp2K on the GPU </div><div><br></div><div>The executable file generated in the /exe/local  are shown in snapshot below.</div><div><br></div><div>I can run the job by using command "mpirun -np 8 cp2k.psmp  -i  example.inp -o out.txt". By following the command , the job only calculated with cpu instead of GPU.</div><div><br></div><div>Does any know how to run with GPU ? Which CP2K execute file should I use?</div><div><br></div><div><br></div><div>Thank you very much in advance.</div><p style="text-align:center;clear:both"><img src="https://groups.google.com/group/cp2k/attach/d3594b94f66e/WeChat%20Image_20191213192017.png?part=0.1&view=1&authuser=0" alt="WeChat Image_20191213192017.png" style="margin-left:1em;margin-right:1em"></p><div><br></div><div><br></div><div><br></div><div><br></div><div>Best Wishes</div><div><br></div><div>Liyi Bai</div></div></blockquote></div></div></blockquote></div></div>