Merge pull request #532 from akohlmey/restore-heuristics-in-fix-shardlow (bc024157) · Commits · 郑智淋 / lammps

src/USER-DPD/fix_shardlow.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -184,12 +184,12 @@ void FixShardlow::setup(int vflag)
		bool fixShardlow = false;

		for (int i = 0; i < modify->nfix; i++)
		if (strcmp(modify->fix[i]->style,"nvt") == 0 \|\| strcmp(modify->fix[i]->style,"npt") == 0)
		if (strncmp(modify->fix[i]->style,"nvt",3) == 0 \|\| strncmp(modify->fix[i]->style,"npt",3) == 0)
		error->all(FLERR,"Cannot use constant temperature integration routines with DPD.");

		for (int i = 0; i < modify->nfix; i++){
		if (strcmp(modify->fix[i]->style,"shardlow") == 0) fixShardlow = true;
		if (strcmp(modify->fix[i]->style,"nve") == 0 \|\| (strcmp(modify->fix[i]->style,"nph") == 0)){
		if (strncmp(modify->fix[i]->style,"nve",3) == 0 \|\| (strncmp(modify->fix[i]->style,"nph",3) == 0)){
		if(fixShardlow) break;
		else error->all(FLERR,"The deterministic integrator must follow fix shardlow in the input file.");
		}