Merge pull request #2267 from abhiShandy/force-tests (23a8b343) · Commits · 郑智淋 / lammps

src/USER-OMP/pair_buck_coul_cut_omp.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -137,7 +137,7 @@ void PairBuckCoulCutOMP::eval(int iifrom, int iito, ThrData * const thr)
		forcebuck = buck1[itype][jtype]rrexp - buck2[itype][jtype]*r6inv;
		} else forcebuck = 0.0;

		fpair = (forcecoul + factor_ljforcebuck)r2inv;
		fpair = (factor_coulforcecoul + factor_ljforcebuck)*r2inv;

		fxtmp += delx*fpair;
		fytmp += dely*fpair;

src/pair_buck_coul_cut.cpp

+1 −2

Original line number	Diff line number	Diff line
		@@ -69,8 +69,7 @@ void PairBuckCoulCut::compute(int eflag, int vflag)
		{
		int i,j,ii,jj,inum,jnum,itype,jtype;
		double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
		double rsq,r2inv,r6inv,forcecoul,forcebuck,factor_coul,factor_lj;
		double r,rexp;
		double rsq,r2inv,r6inv,r,rexp,forcecoul,forcebuck,factor_coul,factor_lj;
		int ilist,jlist,numneigh,*firstneigh;

		evdwl = ecoul = 0.0;

src/pair_lj_cubic.cpp

+17 −11

Original line number	Diff line number	Diff line
		@@ -129,8 +129,7 @@ void PairLJCubic::compute(int eflag, int vflag)
		if (rsq <= cut_inner_sq[itype][jtype])
		evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
		else
		evdwl = epsilon[itype][jtype]*
		(PHIS + DPHIDSt - A3ttt/6.0);
		evdwl = epsilon[itype][jtype](PHIS + DPHIDSt - A3tt*t/6.0);
		evdwl *= factor_lj;

		if (evflag) ev_tally(i,j,nlocal,newton_pair,
		@@ -222,10 +221,11 @@ void PairLJCubic::coeff(int narg, char **arg)
		double PairLJCubic::init_one(int i, int j)
		{
		if (setflag[i][j] == 0) {
		epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
		epsilon[i][j] = epsilon[j][i] = mix_energy(epsilon[i][i],epsilon[j][j],
		sigma[i][i],sigma[j][j]);
		sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
		cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]);
		sigma[i][j] = sigma[j][i] = mix_distance(sigma[i][i],sigma[j][j]);
		cut_inner[i][j] = cut_inner[j][i] = mix_distance(cut_inner[i][i],
		cut_inner[j][j]);
		cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
		}

		@@ -329,6 +329,13 @@ double PairLJCubic::single(int /i/, int /j/, int itype, int jtype,
		double r,t;
		double rmin;

		// this is a truncated potential with an implicit cutoff

		if (rsq >= cutsq[itype][jtype]) {
		fforce=0.0;
		return 0.0;
		}

		r2inv = 1.0/rsq;
		if (rsq <= cut_inner_sq[itype][jtype]) {
		r6inv = r2invr2invr2inv;
		@@ -344,8 +351,7 @@ double PairLJCubic::single(int /i/, int /j/, int itype, int jtype,
		if (rsq <= cut_inner_sq[itype][jtype])
		philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
		else
		philj = epsilon[itype][jtype]*
		(PHIS + DPHIDSt - A3ttt/6.0);
		philj = epsilon[itype][jtype](PHIS + DPHIDSt - A3tt*t/6.0);

		return factor_lj*philj;
		}

src/pair_lj_cut_coul_wolf.cpp

+1 −0

Original line number	Diff line number	Diff line
		@@ -306,6 +306,7 @@ double PairLJCutCoulWolf::init_one(int i, int j)
		lj3[j][i] = lj3[i][j];
		lj4[j][i] = lj4[i][j];
		offset[j][i] = offset[i][j];
		cut_ljsq[j][i] = cut_ljsq[i][j];

		// compute I,J contribution to long-range tail correction
		// count total # of atoms of type I and J via Allreduce

src/pair_zbl.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -339,7 +339,7 @@ void PairZBL::read_restart_settings(FILE *fp)
		void PairZBL::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		fprintf(fp,"%d %g\n",i,z[i]);
		fprintf(fp,"%d %g %g\n",i,z[i],z[i]);
		}

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

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