moebiusband/MD-Bench
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Adjust cutforce and atom positions in stubbed version

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-05-14 01:02:08 +02:00
parent bbdcaf2983
commit e4d7faf91b
1 changed files with 4 additions and 4 deletions
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8
lammps/main-stub.c
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@ -47,7 +47,7 @@ void init(Parameter *param) {
param->ny = 1; param->ny = 1;
param->nz = 1; param->nz = 1;
param->lattice = 1.0; param->lattice = 1.0;
param->cutforce = 5.0; param->cutforce = 1000000.0;
param->cutneigh = param->cutforce; param->cutneigh = param->cutforce;
param->mass = 1.0; param->mass = 1.0;
// Unused // Unused
@ -224,9 +224,9 @@ int main(int argc, const char *argv[]) {
} }
atom->type[atom->Nlocal] = rand() % atom->ntypes; atom->type[atom->Nlocal] = rand() % atom->ntypes;
atom_x(atom->Nlocal) = (MD_FLOAT)(i); atom_x(atom->Nlocal) = (MD_FLOAT)(i) * 0.00001;
atom_y(atom->Nlocal) = (MD_FLOAT)(i); atom_y(atom->Nlocal) = (MD_FLOAT)(i) * 0.00001;
atom_z(atom->Nlocal) = (MD_FLOAT)(i); atom_z(atom->Nlocal) = (MD_FLOAT)(i) * 0.00001;
atom->vx[atom->Nlocal] = 0.0; atom->vx[atom->Nlocal] = 0.0;
atom->vy[atom->Nlocal] = 0.0; atom->vy[atom->Nlocal] = 0.0;
atom->vz[atom->Nlocal] = 0.0; atom->vz[atom->Nlocal] = 0.0;