(0e511f16) · Commits · 郑智淋 / lammps

src/fix_nve_noforce.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -27,6 +27,8 @@ FixNVENoforce::FixNVENoforce(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg)
		{
		if (narg != 3) error->all("Illegal fix nve/noforce command");

		time_integrate = 1;
		}

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

+2 −0

Original line number	Diff line number	Diff line
		@@ -35,6 +35,8 @@ FixNVESphere::FixNVESphere(LAMMPS lmp, int narg, char *arg) :
		{
		if (narg < 3) error->all("Illegal fix nve/sphere command");

		time_integrate = 1;

		// process extra keywords

		extra = NONE;

+28 −1

Original line number	Diff line number	Diff line
		@@ -125,7 +125,7 @@ Modify::~Modify()

		void Modify::init()
		{
		int i;
		int i,j;

		// delete storage of restart info since it is not valid after 1st run

		@@ -165,6 +165,33 @@ void Modify::init()

		for (i = 0; i < ncompute; i++) compute[i]->init();
		modify->addstep_compute_all(update->ntimestep);

		// warn if any particle is time integrated more than once

		int nlocal = atom->nlocal;
		int *mask = atom->mask;

		int *flag = new int[nlocal];
		for (i = 0; i < nlocal; i++) flag[i] = 0;

		int groupbit;
		for (i = 0; i < nfix; i++) {
		if (fix[i]->time_integrate == 0) continue;
		groupbit = fix[i]->groupbit;
		for (j = 0; j < nlocal; j++)
		if (mask[j] & groupbit) flag[j]++;
		}

		int check = 0;
		for (i = 0; i < nlocal; i++)
		if (flag[i] > 1) check = 1;

		delete [] flag;

		int checkall;
		MPI_Allreduce(&check,&checkall,1,MPI_INT,MPI_SUM,world);
		if (comm->me == 0 && checkall)
		error->warning("One or more atoms are time integrated more than once");
		}

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