mgmol
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LLNL
MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.
Currently, mgmol classes do not initialize pointer member variables in their class definitions. For example of `MGMol`, ``` template class MGmol : public MGmolInterface { private: std::ostream& os_; MPI_Comm comm_;...
It is observed from LC quartz that the current mgmol is not compatible with gcc 12.1.1. Below is the module list on quartz: ``` Currently Loaded Modules: 1) jobutils/1.0 2)...
Related to issue #211 , we need to wrap most of the code into a namespace "mgmol"
Modify code to make MGmol callable as a library, and not only as the main driver.
LBFGS can restart, but the data used for restart is not the right one. That means it affects overall convergence, sometimes leads to failure. Solution: dump all the data needed...
This is an issue related to writing a list in parallel into a single file. The issue affects vizualizations as .xyz files generated from the read_hdf5 script are not correct.
Using OpenMP Test it through call to GridFuncVector::extend3d using tests/testMGkernels.cc
Using OpenMP Test it through call to GridFuncVector::restrict3d using tests/testMGkernels.cc
Right now, we use different loops to evaluate potential on mesh, whether it is to evaluate potential used in iterative solver, or in forces computation. This can lead to errors...