Merge pull request #351 from timattox/USER-DPD_pair_exp6_bugfix (a5ff3543) · Commits · 郑智淋 / lammps

src/USER-DPD/pair_exp6_rx.cpp

+31 −24

Original line number	Diff line number	Diff line
		@@ -297,6 +297,13 @@ void PairExp6rx::compute(int eflag, int vflag)
		rm21_ij = 0.5*(rm2_i + rm1_j);
		epsilon21_ij = sqrt(epsilon2_i*epsilon1_j);

		evdwlOldEXP6_12 = 0.0;
		evdwlOldEXP6_21 = 0.0;
		evdwlEXP6_12 = 0.0;
		evdwlEXP6_21 = 0.0;
		fpairOldEXP6_12 = 0.0;
		fpairOldEXP6_21 = 0.0;

		if(rmOld12_ij!=0.0 && rmOld21_ij!=0.0){
		if(alphaOld21_ij == 6.0 \|\| alphaOld12_ij == 6.0)
		error->all(FLERR,"alpha_ij is 6.0 in pair exp6");
		@@ -459,6 +466,7 @@ void PairExp6rx::compute(int eflag, int vflag)
		} else {
		evdwlEXP6_21 = buck1(6.0rexp - alpha21_ijrm6ijr6inv) - urc - durc*(r-rCut);
		}
		}

		//
		// Apply Mixing Rule to get the overall force for the CG pair
		@@ -488,7 +496,6 @@ void PairExp6rx::compute(int eflag, int vflag)
		}
		}
		}
		}
		if (vflag_fdotr) virial_fdotr_compute();

		// Release the local parameter data.