Rafael Ravedutti 1a708f2d3b Add PDB reading functions to lammps variant ...

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>

2022-02-24 15:17:51 +01:00

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includes

Write function to read PDB files and include data for Argon simulation

2022-02-24 02:36:17 +01:00

allocate.c

Add first version with more than one optimization scheme

2022-01-17 14:15:02 +01:00

atom.c

Add PDB reading functions to lammps variant

2022-02-24 15:17:51 +01:00

eam_utils.c

Add first version with more than one optimization scheme

2022-01-17 14:15:02 +01:00

force_eam.c

Add first version of force calculation with cluster scheme

2022-01-28 18:07:41 +01:00

force_lj.c

Update stats for cluster version

2022-02-08 00:55:27 +01:00

main-stub.c

Add first version with more than one optimization scheme

2022-01-17 14:15:02 +01:00

main.c

Separate local and ghost cluster edges on VTK output

2022-02-08 16:12:22 +01:00

neighbor.c

When building neighbor lists, skip first iterations until z is in range

2022-02-07 18:28:53 +01:00

pbc.c

Add first kernel using SIMD instrinsics for 4xn cases

2022-02-02 18:00:44 +01:00

stats.c

Add average atoms per cluster on stats

2022-02-09 17:50:54 +01:00

thermo.c

Add first version with more than one optimization scheme

2022-01-17 14:15:02 +01:00

timing.c

Add first version with more than one optimization scheme

2022-01-17 14:15:02 +01:00

tracing.c

Add first version of force calculation with cluster scheme

2022-01-28 18:07:41 +01:00

util.c

Add first version with more than one optimization scheme

2022-01-17 14:15:02 +01:00

vtk.c

Separate local and ghost cluster edges on VTK output

2022-02-08 16:12:22 +01:00