ICODE-ADC/lammps

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Sievers 13bff07606 Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array

2020-02-25 15:32:37 -07:00

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argon.lmp

Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array

2020-02-25 15:32:37 -07:00

ff-argon.lmp

Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array

2020-02-25 15:32:37 -07:00

in.numdiff

Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array

2020-02-25 15:32:37 -07:00

README.md

Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array

2020-02-25 15:32:37 -07:00

README.md

LAMMPS FIX NUMDIFF EXAMPLE

Numerical Difference Fix

This directory contains the ingredients to run an NVE simulation using the numerical difference fix and calculate error in forces.

Example:

NP=4 #number of processors
mpirun -np $NP lmp_mpi -in.numdiff

Required LAMMPS packages: MOLECULE package