Hi, i need some help figuring out what's wrong here. I manually compiled 6.1 with CUDA 6.5. All tests passed and all example *.py scripts run fine. When I try to use a specific AMBER prmtop and restart file created with AmberTools 14 on the CUDA and OpenCL platform, I get the following error: #"Step...

I think this is a great addition to OpenMM and I am happy to give it a try. Unfortunately I ran into some compatibility issues with Python 2.6 which I described together with the workarounds I found in https://github.com/rmcgibbo/openmm-cmd/issues/20. *Update: Python 2.6 compatibility issues resolve...

Mea culpa, I should have done more careful reading last night. Looking through the Wiki and workshop slides, I think I discovered solutions for most of my questions: Regarding restarting simulations, an example can be found in Lee-Ping's general purpose script for running OpenMM molecular dynamics s...

Hi, my first test simulation using prmtop and inpcrd created with AmberTools successfully finished its first 1ns on a GPU. I basically followed the Python tutorial in the OpenMM documentation. Now I am eager to produce longer trajectories ... With Amber I was used to get a restart file at the end th...

Thanks for the clarification.

What is the meaning or unit of "speed" in the platform.getSpeed() output? For a Quadro K5000 I get the following output: platform = Platform.getPlatformByName('CUDA') print "Platform: ", platform.getName() print "Speed: ", platform.getSpeed() print "Supports double: ", platform.supportsDoublePrecisi...

- Which version of OpenMM are you using? OpenMM 4.1.1 - Which version of the AMD SDK are you using? I downloaded and installed AMD-APP-SDK-v2.7-RC-lnx64.tgz - Are you using a binary distribution of OpenMM, or compiling from source? Binary distribution. - Is your Linux 32 or 64 bit? 64bit Ubuntu 12....

Hi, tried my first steps with OpenMM today. Installation on Ubuntu 12.04 went fine, I can run all examples using the reference platform. To fully use all four cores of my machine, I installed the AMD OpenCL SDK. As a quick test, I ran mandelbulbGPU: OpenCL Platform 0: Advanced Micro Devices, Inc. Op...