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orlandoacevedo / MCGPU

An open source GPU-enabled Monte Carlo program (MCGPU) that aims to routinely simulate chemical systems containing thousands to potentially millions of atoms.
http://www.as.miami.edu/chemistrylabs/acevedogroup
GNU General Public License v3.0
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calcEnergy_NLC and calcEnergyWrapper give conflicting results #9

Closed orlandoacevedo closed 10 years ago

orlandoacevedo commented 10 years ago

Both functions should return similar energy values. In the case of t3p.z initial energy is exact. Butane.z is close. In other cases, mesh.z, results are dramatically different. Don't understand if its a problem with dummies, number of atoms, or not enough sampling. Need to investigate further.

orlandoacevedo commented 10 years ago

Issue fixed. Code was double-counting atoms while computing the energy in calcIntramolEnergy_NLC( ).