ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.
In accordance to the planar LRC, the homogeneous LRC should not only correct the global virial, but also the virial of the single molecules. This way, the global pressure and the pressure sampled by some plugins, e.g. RegionSampling, match.
How Has This Been Tested?
[x] Run simulation with master branch and compare global pressure with pressure from RegionSampling
[x] Do the same with the present PR
Result for the CO2 example (added RegionSampling plugin):
master
PR
Direct output
1.17778E-06
1.17778E-06
ResultWriter
1.17778E-06
1.17778E-06
RegionSampling
1.22360E-06
1.17782E-06
The agreement between Direct output and ResultWriter is not surprising as both rely on the very same data from the Domain class.
Description
In accordance to the planar LRC, the homogeneous LRC should not only correct the global virial, but also the virial of the single molecules. This way, the global pressure and the pressure sampled by some plugins, e.g. RegionSampling, match.
How Has This Been Tested?
The agreement between Direct output and ResultWriter is not surprising as both rely on the very same data from the Domain class.