Merge pull request #827 from akohlmey/fixes-for-stable (3e535633) · Commits · 郑智淋 / lammps

doc/src/pair_meam.txt

+8 −1

Original line number	Diff line number	Diff line
		@@ -164,7 +164,14 @@ keyword(I) = value
		keyword(I,J) = value
		keyword(I,J,K) = value :pre

		The recognized keywords are as follows:
		The indices I, J, K correspond to the elements selected from the
		MEAM library file numbered in the order of how those elements were
		selected starting from 1. Thus for the example given below

		pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre

		an index of 1 would refer to Si and an index of 2 to C. The recognized
		keywords for the parameter file are as follows:

		Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
		augt1, gsmooth_factor, re

+15 −3

Original line number	Diff line number	Diff line
		@@ -72,9 +72,21 @@ c Complete the calculation of density

		if( rho0(i) .gt. 0.0 ) then
		if (ialloy.eq.1) then
		if (tsq_ave(1,i) .ne. 0.0d0) then
		t_ave(1,i) = t_ave(1,i)/tsq_ave(1,i)
		else
		t_ave(1,i) = 0.0d0
		endif
		if (tsq_ave(2,i) .ne. 0.0d0) then
		t_ave(2,i) = t_ave(2,i)/tsq_ave(2,i)
		else
		t_ave(2,i) = 0.0d0
		endif
		if (tsq_ave(3,i) .ne. 0.0d0) then
		t_ave(3,i) = t_ave(3,i)/tsq_ave(3,i)
		else
		t_ave(3,i) = 0.0d0
		endif
		else if (ialloy.eq.2) then
		t_ave(1,i) = t1_meam(elti)
		t_ave(2,i) = t2_meam(elti)

+2 −4

Original line number	Diff line number	Diff line
		@@ -530,10 +530,9 @@ while (ct-- > 0) {
		void FixShardlow::initial_integrate(int vflag)
		{
		int ii;
		int *ilist;

		int nlocal = atom->nlocal;
		int nghost = atom->nghost;
		const int nlocal = atom->nlocal;
		const int nghost = atom->nghost;

		const bool useDPDE = (pairDPDE != NULL);

		@@ -592,7 +591,6 @@ void FixShardlow::initial_integrate(int vflag)
		// Allocate memory for v_t0 to hold the initial velocities for the ghosts
		v_t0 = (double ()[3]) memory->smalloc(sizeof(double)3*nghost, "FixShardlow:v_t0");

		ilist = list->ilist;
		dtsqrt = sqrt(update->dt);

		// process neighbors in the local AIR

+3 −3

Original line number	Diff line number	Diff line
		@@ -33,9 +33,9 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_

		if (rho0[i] > 0.0) {
		if (this->ialloy == 1) {
		t_ave[i][0] = t_ave[i][0] / tsq_ave[i][0];
		t_ave[i][1] = t_ave[i][1] / tsq_ave[i][1];
		t_ave[i][2] = t_ave[i][2] / tsq_ave[i][2];
		t_ave[i][0] = (tsq_ave[i][0] != 0.0 ) ? t_ave[i][0] / tsq_ave[i][0] : 0.0;
		t_ave[i][1] = (tsq_ave[i][1] != 0.0 ) ? t_ave[i][1] / tsq_ave[i][1] : 0.0;
		t_ave[i][0] = (tsq_ave[i][2] != 0.0 ) ? t_ave[i][2] / tsq_ave[i][2] : 0.0;
		} else if (this->ialloy == 2) {
		t_ave[i][0] = this->t1_meam[elti];
		t_ave[i][1] = this->t2_meam[elti];

+1 −1

Original line number	Diff line number	Diff line
		@@ -83,7 +83,7 @@ void PairLJCutCoulWolfOMP::eval(int iifrom, int iito, ThrData * const thr)
		int i,j,ii,jj,jnum,itype,jtype;
		double qitmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
		double r,rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
		double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self,qisq;
		double prefactor,erfcc,erfcd,v_sh,dvdrr,e_self;
		int ilist,jlist,numneigh,*firstneigh;

		evdwl = ecoul = 0.0;