Search found 17 matches

by Andrea Zonca
Wed Jan 17, 2018 12:46 pm
Forum: OpenMM
Topic: Undefined registerKernelFactories in Plugin
Replies: 4
Views: 1250

Re: Undefined registerKernelFactories in Plugin

Nevermind, I found the issue, I misread the logs, it was actually failing to load the plugin due to a linking error.
by Andrea Zonca
Wed Jan 17, 2018 11:46 am
Forum: OpenMM
Topic: Undefined registerKernelFactories in Plugin
Replies: 4
Views: 1250

Re: Undefined registerKernelFactories in Plugin

yes, it is the only location where that is available beside the build folder.
by Andrea Zonca
Wed Jan 17, 2018 6:13 am
Forum: OpenMM
Topic: Undefined registerKernelFactories in Plugin
Replies: 4
Views: 1250

Undefined registerKernelFactories in Plugin

Hi, I've created the CPU platform for my plugin, at runtime it finds the plugin ".so" library but `dlsym` returns a NULL handle for registerKernelFactories. I defined the function as: extern "C" OPENMM_EXPORT void registerKernelFactories() { std::cout << "Executing registerKernelFactories of CPU MBP...
by Andrea Zonca
Thu Dec 07, 2017 2:20 pm
Forum: OpenMM
Topic: How to provide the CPU platform for a plugin
Replies: 2
Views: 866

How to provide the CPU platform for a plugin

I am trying to implement the CPU platform for the `mbpol_openmm_plugin`. If I am not mistaken, I need to include `CpuPlatform.h` to extend that in the `KernelFactory`, however that imports the `sfmt` library, which I noticed is built by OpenMM at compilation but not installed. Therefore I get the er...
by Andrea Zonca
Mon Sep 14, 2015 3:44 pm
Forum: OpenMM
Topic: Rigidwater not working in plugin
Replies: 2
Views: 533

Re: Rigidwater not working in plugin

Thanks, no, I use HOH as well, see the xml:

https://github.com/paesanilab/mbpol_ope ... /mbpol.xml
by Andrea Zonca
Tue Jul 28, 2015 3:22 pm
Forum: OpenMM
Topic: Rigidwater not working in plugin
Replies: 2
Views: 533

Rigidwater not working in plugin

Hello, in our plugin the rigidwater flag does not work correctly. We have a simple test case of 3 water molecules, see https://github.com/sqamara/mbpol_debug/blob/master/test.py If we setup one of the OpenMM water models, like TIP5P, everything works correctly, see a plot of OH distances for the fir...
by Andrea Zonca
Wed Jun 24, 2015 1:14 pm
Forum: OpenMM
Topic: Support both OpenMM 6.2 and 6.3
Replies: 7
Views: 2331

Re: Support both OpenMM 6.2 and 6.3

Thanks Jason,
I was actually more concerned about users that only use OpenMM C++ and don't even install the Python wrapper, do you have a feeling of what fraction of OpenMM users use only C++?
by Andrea Zonca
Wed Jun 24, 2015 10:15 am
Forum: OpenMM
Topic: Support both OpenMM 6.2 and 6.3
Replies: 7
Views: 2331

Re: Support both OpenMM 6.2 and 6.3

I wonder if it would be reasonable to rely on the Python wrapper, something like:

Code: Select all

python -c "from simtk import openmm; print(openmm.version.short_version)"
by Andrea Zonca
Tue Jun 16, 2015 1:23 pm
Forum: OpenMM
Topic: Support both OpenMM 6.2 and 6.3
Replies: 7
Views: 2331

Re: Support both OpenMM 6.2 and 6.3

Thanks, how do I extract the current version of OpenMM at compilation time of a plugin?
by Andrea Zonca
Mon Jun 15, 2015 1:30 pm
Forum: OpenMM
Topic: Support both OpenMM 6.2 and 6.3
Replies: 7
Views: 2331

Support both OpenMM 6.2 and 6.3

Hi,

the signature for the function `computeNeighborListVoxelHash` changed in 6.3, it now requires the periodic box vectors instead of the box size.
what is the easiest way for plugins to support both versions of this function?

thanks!