By the way latest Gromacs release consist of self-built native openMM. Today I've compiled that source with the cuda-5.0 sdk toolkit and driver. During the run of simulation I have obtained the below message from md_run program 1 GPU detected: #0: NVIDIA GeForce GTX 670, compute cap.: 3.0, ECC: no, ...

Peter,

could you tell me where I can download openmm-5.0 ?
I've subscribed to mailing list but could not found any links.

James

Peter, thank you again for suggestions. Indeed without python modules openMM have been compiled without problems. But that have not solved main issue :( In particular I've tried to compile openMM with Cuda-5 and Cuda-4.1 but on the any test-programs I've obtain the bellow error There are 2 Platforms...

That problem was solved by replacing openCL options from cache file. Now I've forced with the problem at the end of the compilation [ 95%] Creating OpenMM Python swig input files... Traceback (most recent call last): File "/usr/local/openmm/python/src/swig_doxygen/swigInputBuilder.py", line 616, in ...

Peter, thanks for suggestions! I've tried to install that version of cuda-toolkit as well as SDK with the re-installation of the openMM 4.1 from binaries but the errors in both the gromacs and openMM's test script were the same. Also I've tried to built open mm from source and obtain error during ma...

Also I've tried to use cuda-toolkit-5.0 with the same openmm but problem were the same


James S.

Dear OpenMM users! I've forced with the problem on the usage of the OpenMM with the CUDA to gpu-accelerated molecular dynamics using gromacs. First I'm using 304.48 nvidia driver and cuda-toolkit 4.29 installed from debian packages. I'm using DEbian-64bit OS with the gpu geforce gtx 670. After that ...