<div dir="ltr"><div>Thank you, Fabian. Starting with a working non-CUDA arch file, I have followed the instructions <a href="https://www.cp2k.org/howto:compile_with_cuda">here</a> but my build is failing with the following. I'm having trouble determining why. Visual Studio C++ is installed and cl.exe is in my PATH. The file in questions (cublas.cu) exists in the folder listed, but I'm still getting a file not found error. Any ideas?</div><div><br></div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">c1xx</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> fatal error C1083</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Cannot</span><span style="color: #000;" class="styled-by-prettify"> open source file</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #080;" class="styled-by-prettify">'C:/cygdrive/c/Users/ryans/cp2k-7.1/exts/dbcsr/src/acc/cublaswrap/cublas.cu'</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> N<br>o such file </span><span style="color: #008;" class="styled-by-prettify">or</span><span style="color: #000;" class="styled-by-prettify"> directory<br>make</span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #066;" class="styled-by-prettify">4</span><span style="color: #660;" class="styled-by-prettify">]:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #080;" class="styled-by-prettify">/cygdrive/</span><span style="color: #000;" class="styled-by-prettify">c</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #606;" class="styled-by-prettify">Users</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">ryans</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">cp2k</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">7.1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">exts</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">dbcsr</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #606;" class="styled-by-prettify">Makefile</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #066;" class="styled-by-prettify">444</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> cublas</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">o</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #066;" class="styled-by-prettify">3</span><span style="color: #660;" class="styled-by-prettify">]:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #606;" class="styled-by-prettify">Makefile</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #066;" class="styled-by-prettify">129</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> libdbcsr</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #660;" class="styled-by-prettify">]:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #080;" class="styled-by-prettify">/cygdrive/</span><span style="color: #000;" class="styled-by-prettify">c</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #606;" class="styled-by-prettify">Users</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">ryans</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">cp2k</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">7.1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">exts</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #606;" class="styled-by-prettify">Makefile</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">inc</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #066;" class="styled-by-prettify">16</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> dbcsr</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #066;" class="styled-by-prettify">1</span><span style="color: #660;" class="styled-by-prettify">]:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #080;" class="styled-by-prettify">/cygdrive/</span><span style="color: #000;" class="styled-by-prettify">c</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #606;" class="styled-by-prettify">Users</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">ryans</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #000;" class="styled-by-prettify">cp2k</span><span style="color: #660;" class="styled-by-prettify">-</span><span style="color: #066;" class="styled-by-prettify">7.1</span><span style="color: #660;" class="styled-by-prettify">/</span><span style="color: #606;" class="styled-by-prettify">Makefile</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #066;" class="styled-by-prettify">123</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> pcuda</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #000;" class="styled-by-prettify"><br>make</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">***</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #606;" class="styled-by-prettify">Makefile</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #066;" class="styled-by-prettify">118</span><span style="color: #660;" class="styled-by-prettify">:</span><span style="color: #000;" class="styled-by-prettify"> all</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #606;" class="styled-by-prettify">Error</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">2</span><span style="color: #000;" class="styled-by-prettify"><br><br></span></div></code></div><div><br><br></div><br>On Tuesday, March 17, 2020 at 6:33:02 AM UTC-7, Fabian Ducry wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div>Dear Ryan,</div><div><br></div><div>I can confirm that cp2k runs on a GTX960. It does not have a lof of memory, but in principles it works.</div><div><br></div><div>All that --gpu_ver does is set the values of <br>NVFLAGS     = -arch <br></div><div>in the arch file.</div><div>You have to find the corresponding value needed for your GPUs. I think it is sm_52 for the GTX960 and sm_75 for the RTX 2060. You can simply specify sm_50 and use it for both cards.</div><div><br></div><div>Best,<br></div><div>Fabian<br></div></div></blockquote></div>