(0bb3fd9b) · Commits · 郑智淋 / lammps

src/fix_ave_atom.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -89,7 +89,7 @@ FixAveAtom::FixAveAtom(LAMMPS lmp, int narg, char *arg) :
		nvalid -= (nrepeat-1)*nevery;
		if (nvalid < update->ntimestep) nvalid += peratom_freq;

		// must set timestep for all computes that store invocation times
		// set timestep for all computes that store invocation times
		// since don't know a priori which are invoked by this fix
		// once in end_of_step() can just set timestep for ones actually invoked

+2 −2

Original line number	Diff line number	Diff line
		@@ -239,7 +239,7 @@ FixAveSpatial::FixAveSpatial(LAMMPS lmp, int narg, char *arg) :
		nvalid -= (nrepeat-1)*nevery;
		if (nvalid < update->ntimestep) nvalid += nfreq;

		// must set timestep for all computes that store invocation times
		// set timestep for all computes that store invocation times
		// since don't know a priori which are invoked by this fix
		// once in end_of_step() can just set timestep for ones actually invoked

+2 −2

Original line number	Diff line number	Diff line
		@@ -198,7 +198,7 @@ FixAveTime::FixAveTime(LAMMPS lmp, int narg, char *arg) :
		nvalid -= (nrepeat-1)*nevery;
		if (nvalid < update->ntimestep) nvalid += nfreq;

		// must set timestep for all computes that store invocation times
		// set timestep for all computes that store invocation times
		// since don't know a priori which are invoked by this fix
		// once in end_of_step() can just set timestep for ones actually invoked

+8 −0

Original line number	Diff line number	Diff line
		@@ -164,17 +164,25 @@ void MinCG::run()
		// account for early exit from iterate loop due to convergence
		// set niter/nsteps for Finish stats to print
		// set output->next values to this timestep
		// set timestep for all computes that store invocation times
		// since don't know a priori which are invoked by thermo and dumps
		// call eng_force to insure vflag is set when forces computed
		// output->write does final output for thermo, dump, restart files

		if (niter < update->nsteps) {
		niter++;
		update->nsteps = niter;

		for (int idump = 0; idump < output->ndump; idump++)
		output->next_dump[idump] = update->ntimestep;
		output->next_dump_any = update->ntimestep;
		if (output->restart_every) output->next_restart = update->ntimestep;
		output->next_thermo = update->ntimestep;

		for (int i = 0; i < modify->ncompute; i++)
		if (modify->compute[i]->timeflag)
		modify->compute[i]->add_step(update->ntimestep);

		int ntmp;
		double xtmp,htmp,etmp;
		eng_force(&ntmp,&xtmp,&htmp,&etmp);

+2 −2

Original line number	Diff line number	Diff line
		@@ -136,10 +136,10 @@ void Output::setup(int flag)

		if (ndump) {
		for (int idump = 0; idump < ndump; idump++) {
		if (ntimestep % dump_every[idump] == 0 &&
		last_dump[idump] != ntimestep) {
		if (strcmp(dump[idump]->style,"custom") == 0)
		modify->clearstep_compute();
		if (ntimestep % dump_every[idump] == 0 &&
		last_dump[idump] != ntimestep) {
		dump[idump]->write();
		last_dump[idump] = ntimestep;
		}