Hello,

thanks for the quick reply. You did a really good job with the python interface by the way! I am looking forward to the next release!

Cheers,

Ben

Hello,

I am using OpenMM5.0 on CUDA. I just discovered that omitting

simulation.context.setPositions(...)

results in a "segfault" when calling

simulation.step(...)

I know it's a stupid mistake but it would be nice to have a more informative error message.

Thanks,

Ben

Hi Peter, I am computing torsion angles on the fly using python and numpy and store them in a python list before I call step() again. Since the system is very small/fast I use a relatively small time step to write out coordinates and compute angles. I was just puzzled that this is faster than using ...

Hi, I have tried o find out the fastest way to record simulation data using OpenMM-5.0. I am runnning an explicit solvent, PME, simulation of Alanine-Dipeptide, with integration time step dt=2fs. I have tried to benchmark (in a very crude approach using the python time module) the data reporting per...

As a follow up to my previous questions I noticed a very strange behaviour, when trying to use OpenMM4.1.1 on multiple GPUs. For platform OpenCL the constructor of Simulation seems to allocate memory on each of my devices. In addition this bahviour is not affected by setting the "OpenCLDeviceId" pro...

Hi Peter,

thanks a lot for your elpful suggestions.

Ben

Note: Strangely, the error for the OpenCL platform occurs when assigning to a single device as well as when assigning to multiple devices.

Hi Peter, thanks a lot for the very helpful explanation. There seems to be an upper bound on how many simulation object openMM can allocate for the OpenCL platform. Once I try to create more than 19 simulation objects the python interpreter exists with the following error message Traceback (most rec...

Hi Peter, ccmake sets OPEN_CL_INCLUDE_DIR=/usr/include I checked my include folder but the opencl.h file is residing in /usr/include/CL. Setting OPEN_CLINCLUDE_DIR=/usr/include/CL did not help, though. The contents of /usr/include/CL are cl_d3d10.h cl_dx9_media_sharing.h cl_gl_ext.h cl.h cl_platform...

Hello, I am trying to build OpenMM4.1.1 from source using OpenCL. The "ccmake" procedure is successful. I get the following error upon "make": [ 45%] Building CXX object platforms/opencl/sharedTarget/CMakeFiles/OpenMMOpenCL.dir/__/src/OpenCLKernels.cpp.o In file included from /home/trendelkamp/src/O...