WebApr 6, 2024 · ERROR: Fix gcmc molecule command requires that atoms have molecule attributes since the special potential that I used only works in atomic atom_style, does anyone know how to solve this error with fix property/atom command? Here is my input file: LAMMPS (12 Dec 2024) units metal atom_style atomic dimension 3 boundary p p p … WebRestart, fix_modify, output, run start/stop, minimize info No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix. This fix is not invoked during energy minimization. Restrictions This fix is part of the MC package. It is only enabled if LAMMPS was built with that package.
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WebNov 22, 2024 · [email protected] Dear all, I’m now trying to use fix gcmc command in my simulation. My simulation box is cubic (with 555nm^3) and contains a water droplet in the center. Besides the droplet, there is some void space. Before running this control file, I’ve run my simulation in NVT … WebAn existing template molecule will need to be referenced by the user for each subsequent fix gcmc command. Related commands¶ fix atom/swap, fix nvt, neighbor, fix deposit, … crystal mountain washington resort
fix tfmc command — LAMMPS documentation
WebFix gcmc using full_energy option Fix gcmc has automatically turned on the full_energy option since it is required for systems like the one specified by the user. User input included one or more of the following: kspace, triclinic, a hybrid pair style, an eam pair style, or no “single” function for the pair style. WebMar 15, 2024 · To resolve the issue, I turned off the MC movement in the GCMC fix, and also changed the potential value (mu) as well as other parameters. Unfortunately, none of these steps resolved the problem, and I still face the error. I am using the version of lammps/20Nov2024 + MPI. I have attached the code and the potential I am using. WebApr 11, 2024 · When a molecule is initially "deleted," the atoms are not removed, but simply turned off. This is accomplished in several steps: 0. Applying the command exclude … crystal mountain washington restaurant