heat_hybrid: An ensemble can handle both NH and Langevin thermostats during NMED simulations with a single heat source and multiple heat sinks.#1617
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… simulation The `heat_hybrid` feature can handle both Nose–Hoover and Langevin thermostats simultaneously while performing NEMD simulations. It was generalized for scenarios with a single heat source and multiple heat sinks. This feature allows NEMD simulations to be performed irrespective of thermostat type, so the current `heat_lan` and `heat_nhc` options may no longer be required. However, the current version still supports those options for backward compatibility. Modified: `integrate.cuh`, `integrate.cu`, `ensemble.cu`, `ensemble.cuh`, `compute.cuh`, `compute.cu` Added: `ensemble_heat_hybrid.cu`, `ensemble_heat_hybrid.cuh`
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Summary This PR adds
heat_hybridfunctionality to support both NH (Nose-Hoover) and Langevin thermostats during NMED simulations.Modification The
heat_hybridfeature can handle both Nose–Hoover and Langevin thermostats simultaneously while performing NEMD simulations. It was generalized for scenarios with a single heat source and multiple heat sinks. This feature allows NEMD simulations to be performed irrespective of thermostat type, so that currentheat_lanandheat_nhcoptions may no longer be required. However, the current version still supports those options for backward compatibility.Modified:
integrate.cuh,integrate.cu,ensemble.cu,ensemble.cuh,compute.cuh,compute.cuAdded:
ensemble_heat_hybrid.cu,ensemble_heat_hybrid.cuhLicensing I agree to license this contribution under GPLv3.
By submitting this pull request, I agree that my contribution will be included in GPUMD and redistributed under the existing GPUMD license. Newly added source files follow the existing GPUMD license-header style when applicable. No external source code with incompatible licensing has been copied into this pull request.
Validation
heat_hybridtested against legacyheat_lanandheat_nhcmethods with two thermal reservoirsheat_lanandheat_nhcwere tested individually for backward compatibility.Usage
Syntax :
Example 1: system with a single heat source and sink
ensemble heat_hybrid nhc lan <T> <T_coup> <T_coup> <delta_T> <label_source> <label_sink>Example 2: system with a single heat source and multiple heat sinks
ensemble heat_hybrid lan nhc nhc <T> <T_coup> <T_coup> <T_coup> <delta_T> <label_source> <label_sink1> <label_sink2>