debugging gjf tally (3ae8d5ea) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+13 −13

Original line number	Diff line number	Diff line
		@@ -660,9 +660,12 @@ void FixLangevin::post_force_templated()

		if (Tp_TALLY) {
		if (Tp_GJF && update->ntimestep != update->beginstep){
		fdrag[0] = gamma1gjffacv[i][0];
		fdrag[1] = gamma1gjffacv[i][1];
		fdrag[2] = gamma1gjffacv[i][2];
		fdrag[0] = gamma1gjffacgjffac*v[i][0];
		fdrag[1] = gamma1gjffacgjffac*v[i][1];
		fdrag[2] = gamma1gjffacgjffac*v[i][2];
		fran[0] *= gjffac;
		fran[1] *= gjffac;
		fran[2] *= gjffac;
		}
		else if (Tp_GJF && update->ntimestep == update->beginstep){
		fdrag[0] = 0.0;
		@@ -894,15 +897,9 @@ void FixLangevin::end_of_step()
		v[i][2] = lv[i][2];
		}
		}
		if (tallyflag && hsflag){
		energy_onestep += gjffac(flangevin[i][0] lv[i][0] +
		flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2]);
		}
		else if (tallyflag){
		energy_onestep += flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] +
		flangevin[i][2] * v[i][2];
		}
		}
		if (tallyflag) {
		energy += energy_onestep * update->dt;
		}
		@@ -977,8 +974,11 @@ double FixLangevin::compute_scalar()
		}

		// convert midstep energy back to previous fullstep energy

		double energy_me = energy - 0.5energy_onestepupdate->dt;
		double energy_me;
		if (gjfflag)
		energy_me = energy - energy_onestep*update->dt;
		else
		energy_me = energy - 0.5energy_onestepupdate->dt;

		double energy_all;
		MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);