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openmm / openmm-plumed

OpenMM plugin to interface with PLUMED
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What is the OpenMM_DIR for a conda installation? #17

Closed ljmartin closed 6 years ago

ljmartin commented 6 years ago

I have a very simple question coming from a biologist trying to learn computers: how do I determine the Openmm_DIR in cmake to install openmm-plumed? I have installed openmm via conda, so I have guessed: /home/lewis/miniconda3/include/openmm but compiling gives /home/lewis/Downloads/openmm-plumed-master/openmmapi/include/PlumedForce.h:35:28: fatal error: openmm/Context.h: No such file or directory

Additionally, is CUDA_SDK_ROOT_DIR necessary? I have installed the cuda toolkit, but this option is prefilled with 'NOTFOUND'. Googling the cuda sdk takes me to the cuda toolkit.

I tried to be sneaky and install openmm-plumed via the AceMD conda channel (https://anaconda.org/acellera/openmm-plumed2) but still can't from openmmplumed import PlumedForce. Yet print(pluginLoadedLibNames) does return libOpenMMPlumedOpenCL.so which confuses me further. I do have /home/lewis/miniconda3/pkgs/openmm-plumed2-7.1.0-3/lib/libOpenMMPlumed.so. Perhaps the acemd version is expecting cuda-8.0 because print(Platform.getPluginLoadFailures()) gives ('Error loading library /home/lewis/miniconda3/lib/plugins/libOpenMMPlumedCUDA.so: libcudart.so.8.0: cannot open shared object file: No such file or directory',)

Anticipating problems I saw in the other issues: print(version.openmm_library_path) gives a directory that does have plumed plugin libraries within

Thanks!

ljmartin commented 6 years ago

Of course I figured it out with some fiddling.

peastman commented 6 years ago

That used to be more straightforward before we moved to conda installers. The old installers asked you where to install OpenMM, with the default being /usr/local/openmm. But now it gets buried inside the miniconda installation. I should look into ways of simplifying it so CMake can find it automatically.