ICODE-ADC/lammps
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fix bugs

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This commit is contained in:
Axel Kohlmeyer
2022-04-08 21:18:55 -04:00
parent 375062d02c
commit f3685fa8de
1 changed files with 3 additions and 2 deletions
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5
src/MDI/mdi_engine.cpp
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@ -202,6 +202,7 @@ MDIEngine::MDIEngine(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
delete[] node_engine;
delete[] node_driver;
modify->delete_compute(id_ke);
modify->delete_compute(id_pe);
modify->delete_compute(id_press);
@ -1151,7 +1152,7 @@ void MDIEngine::receive_coords()
int ierr = MDI_Recv(sys_coords, n, MDI_DOUBLE, mdicomm);
if (ierr) error->all(FLERR, "MDI: >COORDS data");
MPI_Bcast(sys_coords, n, MPI_DOUBLE, 0, world);
for (int i = 0; i < n; i++) sys_coords[i] * mdi2lmp_length;
for (int i = 0; i < n; i++) sys_coords[i] *= mdi2lmp_length;
}
/* ----------------------------------------------------------------------
@ -1229,7 +1230,7 @@ void MDIEngine::receive_velocities()
int ierr = MDI_Recv(sys_velocities, n, MDI_DOUBLE, mdicomm);
if (ierr) error->all(FLERR, "MDI: >VELOCITIES data");
MPI_Bcast(sys_velocities, n, MPI_DOUBLE, 0, world);
for (int i = 0; i < n; i++) sys_coords[i] * mdi2lmp_velocity;
for (int i = 0; i < n; i++) sys_coords[i] *= mdi2lmp_velocity;
}
/* ----------------------------------------------------------------------