<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div id="yiv642138555"><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div id="yiv642138555yui_3_2_0_2_130369228649938"><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>(https://simtk.org/project/xml/downloads.xml?group_id=161)<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 id="yiv642138555yui_3_2_0_2_1303692286499142"><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></body></html>