diff --git a/src/lammps.cpp b/src/lammps.cpp index 72972e69..4a447f7f 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -156,7 +156,7 @@ int main(int argc, char* argv[]) { info.MPMD = &MPMD; info.lmp = lmp; info.RFI = &RFI; - info.atom_force = true; + info.atom_force = false; info.first_print = true; info.wsize.resize(RFI.Workers()); info.windex.resize(RFI.Workers()); @@ -180,17 +180,17 @@ void tclb_callback(void* ptr, bigint ntimestep, int nlocal, int* id, double** x_ double** omega = info->lmp->atom->omega; double** f = NULL; double** torque = NULL; + for (size_t k=0; katom_force) { f = info->lmp->atom->f; - torque = info->lmp->atom->torque; } else { - for (size_t k=0; klmp->atom->torque; double* r = info->lmp->atom->radius; if (info->first_print) {