I figured out what was causing the problem. I had updated the machine to CUDA 6.5 awhile ago and it put nvcc in /usr/local/cuda-6.5 but the utilities in /usr/bin/nvidia* (ie. nvidia-smi) were still with the older driver 331.x. I updated these files and nvidia-smi now shows Driver version 340.29 and ...

Thanks for the quick reply! $ ldd /home/sdm/Dev/openmm/lib/plugins/libOpenMMCUDA.so linux-vdso.so.1 => (0x00007fff5271e000) libOpenMM.so => /home/sdm/Dev/openmm/lib/libOpenMM.so (0x00002b7c9db1b000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00002b7c9dfe9000) libcufft.so.6.5 => /usr/local/cuda-6.5/l...

I've also seen the following output: There are 4 Platforms available: 1 Reference - Successfully computed forces 2 CPU - Successfully computed forces 3 OpenCL - Successfully computed forces 4 CUDA - Error computing forces with CUDA platform CUDA platform error: Error initializing FFT: 11 Median diff...

Hello, I've been trying to install the Linux binary. From the installation guide, it appears all I need to do is set LD_LIBRARY_PATH and OPENMM_CUDA_COMPILER prior to running install.sh. My variables are set as follows: LD_LIBRARY_PATH=/usr/local/cuda-6.5/lib64:/usr/lib64:/home/sdm/Dev/lib:/home/sdm...

Thank you for your reply!

I have created a feature request as you suggested.

Additionally, if you need any help testing the implementation of the constraints, I would be more than happy to help!

Hi Peter, Thank you for the quick reply! There has been work done using constraints on the beads in the following papers: J. Chem. Phys. 115, 10758 (2001) and J. Chem. Phys. 123, 154504 (2005) but the theory had not been derived as you suggested. Two recent papers have been published that justify th...

Hello, I was trying to perform a RPMD simulation where I have applied constraints to some of the atoms in the simulation. When I try to get a context, I get the following error: Exception: RPMDIntegrator cannot be used with Systems that include constraints Would it be possible to include constraints...

Thanks Peter!

I ended up duplicating the way that the amoeba plugin generated them and got usable wrappers after some tweaking.

I had been using the wrappers from an earlier version of OpenMM, I think 4, where the wrappers were made for rpmd and didn't want to have to change my code too much.

Kevin

Hello, I have been attempting to build OpenMM 6.1 from source. Everything appears to build fine and the tests run/pass. However, the build does not seem to generate the C/Fortran wrappers for the plugins except for the amoeba plugin (I want the RPMD one). I have set the OPENMM_BUILD_C_AND_FORTRAN_WR...

Thank you Lee-Ping!

We decided to buy some of the Titan cards recently.

Can't wait to try them out!!