Dear Friends, I have download the pre-compiled binary version of openmm4.1.1 form https://simtk.org/. It is the precompiled OpenMM libraries for 64 bit Linux supported on NVIDIA GPUs with CUDA Toolkit 4.1 and on AMD GPUs with APP SDK 2.4.
I have compiled Gromacs 4.5.5 with cuda 4.1 and linked with this pre-compiled library. export PATH=$PATH:/home1//OpenMM4.1.1-Linux64/OpenMM4.1.1-Linux64 export OPENMM_ROOT_DIR=/home1//OpenMM4.1.1-Linux64/OpenMM4.1.1-Linux64 export OPENMM_PLUGIN_DIR=/home1//OpenMM4.1.1-Linux64/OpenMM4.1.1-Linux64/lib/plugins export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home1//OpenMM4.1.1-Linux64/OpenMM4.1.1-Linux64/lib But If I run mdrun-gpu with some .tpr file, I get the following error -------------------------------------------------------------------------------------------------------------------------- Program mdrun-gpu, VERSION 4.5.5-dev Source code file: /home1/01945/jesmin/gromacs/src/kernel/openmm_wrapper.cpp, line: 1272 Fatal error: The requested platform "CUDA" could not be found. --------------------------------------------------------------------------------------------------------------------------------------- I saw in gromacs users email archive that lots of people has faced similar kind of problem and the most probable reason is "mismatching cuda version for openmm and Gromacs". But I think for my case, I am using the same version. what else might go wrong. If there is anyone who knows about the problem, please reply me. Thanks, Jesmin -- Jesmin Jahan Tithi PhD Student, CS Stony Brook University, NY-11790. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
