<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hello,</span></div><div><br><span></span></div><div><span>thank you for your prompt response. Unfortunately neither cuda toolkit 3.2 nor 4.0 was possible to be installed on my system. It required nvidia.co file. I think I just have to wait for an ati-opencl gromacs support.</span></div><div><br><span></span></div><div><span>Regards,</span></div><div><span>Nikos</span></div><div><br></div><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><font size="2" face="Arial"><hr size="1"><b><span style="font-weight:bold;">Von:</span></b> lina <lina.lastname@gmail.com><br><b><span style="font-weight: bold;">An:</span></b> Claus Valka <lastexile7gr@yahoo.de>; Discussion list for GROMACS users
<gmx-users@gromacs.org><br><b><span style="font-weight: bold;">Gesendet:</span></b> 13:19 Montag, 25.April 2011 <br><b><span style="font-weight: bold;">Betreff:</span></b> Re: [gmx-users] openmm 3.0, opencl support<br></font><br><div id="yiv729237870">Have you installed the <br><br><h2 class="yiv729237870page-title">CUDA Toolkit 4.0 ?</h2><br>I have never tried, just guessed. <br><br>lina<br><br><div class="yiv729237870gmail_quote">On Mon, Apr 25, 2011 at 9:17 AM, Claus Valka <span dir="ltr"><<a rel="nofollow" ymailto="mailto:lastexile7gr@yahoo.de" target="_blank" href="mailto:lastexile7gr@yahoo.de">lastexile7gr@yahoo.de</a>></span> wrote:<br>
<blockquote class="yiv729237870gmail_quote" style="border-left:1px solid rgb(204, 204, 204);margin:0pt 0pt 0pt 0.8ex;padding-left:1ex;"><div><div style="color:rgb(0, 0, 0);background-color:rgb(255, 255, 255);font-family:times new roman, new york, times, serif;font-size:12pt;">
<div><div style="color:rgb(0, 0, 0);background-color:rgb(255, 255, 255);font-family:times new roman, new york, times, serif;font-size:12pt;"><div><span></span></div>Hello,<br><br>I'm interested in knowing the level of development about gromacs supporting the opencl framework language. <br>
<br>I have read the manual about gromacs 4.5.4 that says that opencl is going to be supported in future versions. Yet, in the openmm website,<br>the new version of openmm (3.0 that is) is supposed to support both cuda and opencl framework alongside gromacs:<br>
(<a rel="nofollow" target="_blank" href="https://simtk.org/project/xml/downloads.xml?group_id=161">https://simtk.org/project/xml/downloads.xml?group_id=161</a>)<br>"The current release of OpenMM and OpenMM-accelerated GROMACS enables
acceleration of molecular dynamics on specific NVIDIA and ATI GPU cards.
"<br><br>I downloaded gromacs 4.5.4, along with the openmm 3.0. The installation of the packages went fine, yet while trying to build the<br>mdrun-gpu option giving the command:<br><span><br>cmake -DGMX_OPENMM=ON<br>
</span><br>the installation aborted with the error:<br><br>CMake Error at cmake/FindCUDA.cmake:465 (message):<br> Specify CUDA_TOOLKIT_ROOT_DIR<br>Call Stack (most recent call first):<br> CMakeLists.txt:434 (find_package)<br>
<br><br>-- Configuring incomplete, errors occurred!<br><br>Since gromacs developers are working alongside openmm ones:<br><br>1) does gromacs support the opencl framework?<br>2) if the answer to the above is affirmative, what am I supposed to do, so as the compilation to succeed?<br>
3) if the answer to the 1st question is negative, could you please be more specific about the context "future"?<br><br>Thank you in
advance,<br>Nikos<br><br><br></div></div></div></div><br>--<br>
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