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Error when running make install #3

Open JFChen3 opened 3 years ago

JFChen3 commented 3 years ago

Hello,

I was able to generate the build files using cmake-gui without issue, but when I tried to install the package using make install, I got these errors:

/home/jiming/openmm-ani/openmmapi/src/ANIForceImpl.cpp: In destructor ‘virtual ANIPlugin::ANIForceImpl::~ANIForceImpl()’:
/home/jiming/openmm-ani/openmmapi/src/ANIForceImpl.cpp:50:16: error: ‘molecule_instances’ is not a member of ‘neurochem’
     neurochem::molecule_instances.clear();
                ^~~~~~~~~~~~~~~~~~
/home/jiming/openmm-ani/openmmapi/src/ANIForceImpl.cpp: In member function ‘virtual void ANIPlugin::ANIForceImpl::initialize(OpenMM::ContextImpl&)’:
/home/jiming/openmm-ani/openmmapi/src/ANIForceImpl.cpp:89:84: error: cannot convert ‘std::__cxx11::string {aka std::__cxx11::basic_string<char>}’ to ‘unsigned int’ for argument ‘2’ to ‘void neurochem::instantiate_ani_ensemble(const string&, unsigned int)’
     neurochem::instantiate_ani_ensemble(paramFile,atomFitFile,netWorkDir,nEnsambles);

What can I do to resolve these?

bgobbi commented 3 years ago

You are running into the c++ abi issue. I have fought for a long time around this and must admit that I still do not fully understand it. However, this all only works if both OpenMM and neurochem are compiled with compatible abi settings. Here are some related links: https://github.com/openmm/openmm-tensorflow/issues/8 https://github.com/openmm/openmm-plumed/issues/16