fix incorrect sign bug (f685a7cc) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_morse_smooth_linear_omp.cpp

+2 −6

Original line number	Diff line number	Diff line
		@@ -35,8 +35,6 @@ PairMorseSmoothLinearOMP::PairMorseSmoothLinearOMP(LAMMPS *lmp) :
		respa_enable = 0;
		}



		/* ---------------------------------------------------------------------- */

		void PairMorseSmoothLinearOMP::compute(int eflag, int vflag)
		@@ -76,8 +74,6 @@ void PairMorseSmoothLinearOMP::compute(int eflag, int vflag)
		} // end of omp parallel region
		}



		template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
		void PairMorseSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr)
		{
		@@ -129,7 +125,7 @@ void PairMorseSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr)
		dexp = exp(-alpha[itype][jtype] * dr);

		fpartial = morse1[itype][jtype] * (dexp*dexp - dexp) / r;
		fpair = factor_lj * ( fpartial - der_at_cutoff[itype][jtype] / r);
		fpair = factor_lj * ( fpartial + der_at_cutoff[itype][jtype] / r);

		fxtmp += delx*fpair;
		fytmp += dely*fpair;
		@@ -143,7 +139,7 @@ void PairMorseSmoothLinearOMP::eval(int iifrom, int iito, ThrData * const thr)
		if (EFLAG) {
		evdwl = d0[itype][jtype] * (dexpdexp - 2.0dexp) -
		offset[itype][jtype];
		evdwl += ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
		evdwl -= ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
		evdwl *= factor_lj;
		}