Hi, It's also GROMACS 5.1.2 not the 2018 you reported trying to install. You need to make sure your terminal has been given access to the GROMACS that you want to use (see that part of the install guode.).
Also, your CMake line tried to use OpenCL which is not what you want for running on an Nvidia GPU (even though you can get it to work). Mark On Sat, May 5, 2018, 00:55 Justin Lemkul <jalem...@vt.edu> wrote: > > > On 5/4/18 6:53 PM, paul buscemi wrote: > > Justin, > > > > Here is the install script and a snippit from the log file . > > > > Gromacs runs normally with this ( fresh ) install but without GPU use > > > > Paul > > > > cmake .. -DGMX_BUILD_OWN_FFTW=ON \ > > -DGMX_GPU=on \ > > -DCUDA_TOOLKIT_ROOT_DIR=/usr/lib/nvidia-cuda-toolkit \ > > -DGMX_USE_OPENCL=on > > > > Command line: > > gmx mdrun -deffnm md_0_1 > > > > GROMACS version: VERSION 5.1.2 > > Precision: single > > Memory model: 64 bit > > MPI library: thread_mpi > > OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 32) > > GPU support: disabled > > Well, here's what you need to know. Something failed in trying to enable > GPU acceleration. Take a look at the cmake output. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Assistant Professor > Virginia Tech Department of Biochemistry > > 303 Engel Hall > 340 West Campus Dr. > Blacksburg, VA 24061 > > jalem...@vt.edu | (540) 231-3129 > http://www.thelemkullab.com > > ================================================== > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
