(e6984916) · Commits · 郑智淋 / lammps

src/fix_ttm.cpp

+22 −19

Original line number	Diff line number	Diff line
		@@ -441,8 +441,7 @@ void FixTTM::end_of_step()

		// output nodal temperatures for current timestep

		if ((nfileevery) && !(update->ntimestep % nfileevery) && (me == 0)) {
		fprintf(fp,"%d ",update->ntimestep);
		if ((nfileevery) && !(update->ntimestep % nfileevery)) {

		// compute atomic Ta for each grid point

		@@ -487,6 +486,9 @@ void FixTTM::end_of_step()
		MPI_Allreduce(&sum_mass_vsq[0][0][0],&sum_mass_vsq_all[0][0][0],
		total_nnodes,MPI_DOUBLE,MPI_SUM,world);

		if (me == 0) {
		fprintf(fp,"%d ",update->ntimestep);

		double T_a;
		for (int ixnode = 0; ixnode < nxnodes; ixnode++)
		for (int iynode = 0; iynode < nynodes; iynode++)
		@@ -506,6 +508,7 @@ void FixTTM::end_of_step()
		fprintf(fp,"\n");
		}
		}
		}

		/* ----------------------------------------------------------------------
		memory usage of 3d grid