(0a1346d6) · Commits · 郑智淋 / lammps

src/ASPHERE/fix_nve_asphere.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -89,7 +89,7 @@ void FixNVEASphere::initial_integrate()
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		for (int i = 0; i < atom->nlocal; i++)
		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		dtfm = dtf / mass[type[i]];
		v[i][0] += dtfm * f[i][0];
		@@ -128,7 +128,7 @@ void FixNVEASphere::final_integrate()

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		dtfm = dtf / mass[atom->type[i]];
		dtfm = dtf / mass[type[i]];
		v[i][0] += dtfm * f[i][0];
		v[i][1] += dtfm * f[i][1];
		v[i][2] += dtfm * f[i][2];

+6 −8

Original line number	Diff line number	Diff line
		@@ -72,7 +72,7 @@ void PairColloid::compute(int eflag, int vflag)
		int i,j,k,numneigh,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz;
		double rsq,r,fforce,forcelj,factor_lj,phi;
		double r2inv,r6inv,c1,c2,aij,s2,s6,fR,dUR,dUA;
		double r2inv,r6inv,c1,c2,fR,dUR,dUA;
		double K[9],h[4],g[4];
		int *neighs;
		double **f;
		@@ -372,8 +372,7 @@ void PairColloid::write_restart(FILE *fp)
		{
		write_restart_settings(fp);

		int i,j,flag;
		double d;
		int i,j;
		for (i = 1; i <= atom->ntypes; i++)
		for (j = i; j <= atom->ntypes; j++) {
		fwrite(&setflag[i][j],sizeof(int),1,fp);
		@@ -397,14 +396,13 @@ void PairColloid::read_restart(FILE *fp)
		allocate();

		int i,j;
		int me = comm->me;
		double d;

		for (i = 1; i <= atom->ntypes; i++)
		for (j = i; j <= atom->ntypes; j++) {
		if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
		if (comm->me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
		MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
		if (setflag[i][j]) {
		if (me == 0) {
		if (comm->me == 0) {
		fread(&a12[i][j],sizeof(double),1,fp);
		fread(&sigma[i][j],sizeof(double),1,fp);
		fread(&d1[i][j],sizeof(double),1,fp);
		@@ -455,7 +453,7 @@ void PairColloid::single(int i, int j, int itype, int jtype, double rsq,
		One &one)
		{
		double K[9],h[4],g[4];
		double r,r2inv,r6inv,forcelj,c1,c2,aij,s6,phi,fR,dUR,dUA;
		double r,r2inv,r6inv,forcelj,c1,c2,phi,fR,dUR,dUA;

		switch (form[itype][jtype]) {
		case SMALL_SMALL:

+1 −1

Original line number	Diff line number	Diff line
		@@ -95,7 +95,7 @@ void FixNVEDipole::initial_integrate()
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		double g[3],h[3];
		double g[3];

		// update v,x for all particles
		// update omega,mu for all dipoles

+1 −1

Original line number	Diff line number	Diff line
		@@ -67,7 +67,7 @@ void ComputeCoordAtom::init()

		void ComputeCoordAtom::compute_peratom()
		{
		int j,k,jj,kk,n,numneigh;
		int j,k,n,numneigh;
		double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
		int *neighs;

+0 −1

Original line number	Diff line number	Diff line
		@@ -180,7 +180,6 @@ void DisplaceAtoms::command(int narg, char **arg)
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		int j;
		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		random->reset(seed,x[i]);