molsysmt.thirds.openmm.platforms package#

Submodules#

molsysmt.thirds.openmm.platforms.platforms module#

molsysmt.thirds.openmm.platforms.platforms.available_platforms(verbose=True)[source]#

Available platforms to run OpenMM integratos

List of available platforms to run an OpenMM MD integrators.

Parameters:

verbose (bool, default=True.) – If True, the method prints out a message with a line corresponding to each available platorm. If False, the method returns the list of platform names.

Examples

>>> from molsysmt.thirds.openmm import available_platforms
>>> available_platorms()
Platform Reference with speed 1.0
Platform CPU with speed 10.0
Platform CUDA with speed 100.0
Platform OpenCL with speed 50.0

Notes

This methods invokes the simtk.openmm methods to work with the class Platform. You can check the section Platforms in the OpenMM User Guide web page and the OpenMM Python API documentation.

molsysmt.thirds.openmm.platforms.platforms.loading_failures()[source]#

Loading failures of platorms to run OpenMM integrators

List of failures at the time of importing OpenMM regarding the platforms to run the integrators..

Examples

>>> from molsysmt.thirds.openmm import loading_failures
>>> loading_failures()
('Error loading library /home/diego/Myopt/Miniconda/miniconda3/envs/UIBCDF_lab_dev/lib/plugins/libOpenMMCUDA.so: libcufft.so.9.2: cannot open shared object file: No such file or directory', 'Error loading library /home/diego/Myopt/Miniconda/miniconda3/envs/UIBCDF_lab_dev/lib/plugins/libOpenMMRPMDCUDA.so: libOpenMMCUDA.so: cannot open shared object file: No such file or directory', 'Error loading library /home/diego/Myopt/Miniconda/miniconda3/envs/UIBCDF_lab_dev/lib/plugins/libOpenMMDrudeCUDA.so: libOpenMMCUDA.so: cannot open shared object file: No such file or directory', 'Error loading library /home/diego/Myopt/Miniconda/miniconda3/envs/UIBCDF_lab_dev/lib/plugins/libOpenMMAmoebaCUDA.so: libOpenMMCUDA.so: cannot open shared object file: No such file or directory', 'Error loading library /home/diego/Myopt/Miniconda/miniconda3/envs/UIBCDF_lab_dev/lib/plugins/libOpenMMCudaCompiler.so: libnvrtc.so.9.2: cannot open shared object file: No such file or directory')

Notes

This methods invokes the simtk.openmm methods to work with the class Platform. You can check the section Platforms in the OpenMM User Guide web page and the OpenMM Python API documentation.

Module contents#