moebiusband/MD-Bench
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Apply first changes to DEM kernel

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-07-13 02:34:33 +02:00
parent 99237241fb
commit 577955dfb7
3 changed files with 28 additions and 119 deletions
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4
lammps/main.c
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@@ -50,7 +50,6 @@ extern double computeForceLJFullNeigh_simd(Parameter*, Atom*, Neighbor*, Stats*)
extern double computeForceLJHalfNeigh(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceEam(Eam*, Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceDemFullNeigh(Parameter*, Atom*, Neighbor*, Stats*);
extern double computeForceDemHalfNeigh(Parameter*, Atom*, Neighbor*, Stats*);
#ifdef USE_SIMD_KERNEL
# define KERNEL_NAME "SIMD"
@@ -135,7 +134,8 @@ double computeForce(Eam *eam, Parameter *param, Atom *atom, Neighbor *neighbor,
return computeForceEam(eam, param, atom, neighbor, stats);
} else if(param->force_field == FF_DEM) {
if(param->half_neigh) {
return computeForceDemHalfNeigh(param, atom, neighbor, stats);
fprintf(stderr, "Error: DEM cannot use half neighbor-lists!\n");
return 0.0;
} else {
return computeForceDemFullNeigh(param, atom, neighbor, stats);
}