added check for nvt vs npt, enabled nvt simulation with fix_grem (950442b8) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_grem.cpp

+28 −19

Original line number	Diff line number	Diff line
		@@ -188,6 +188,7 @@ void FixGrem::init()
		pe = modify->compute[icompute];

		int ifix = modify->find_fix(id_npt);
		int nvtflag = 0;
		if (ifix < 0)
		error->all(FLERR,"Fix id for npt fix does not exist");
		Fix *npt = modify->fix[ifix];
		@@ -202,6 +203,11 @@ void FixGrem::init()
		error->all(FLERR,"Problem extracting target temperature from fix npt");

		int p_flag = (int )npt->extract("p_flag",ifix);
		if ((p_flag[0] == 0) && (p_flag[1] == 0) && (p_flag[2] == 0) && (ifix == 1)) {
		pressref = 0.0;
		nvtflag = 1;
		}
		else {
		double p_start = (double ) npt->extract("p_start",ifix);
		double p_stop = (double ) npt->extract("p_stop",ifix);
		if ((p_flag != NULL) && (p_start != NULL) && (p_stop != NULL)
		@@ -217,12 +223,15 @@ void FixGrem::init()
		error->all(FLERR,"Unsupported pressure settings in fix npt");
		} else
		error->all(FLERR,"Problem extracting target pressure from fix npt");
		}

		if (!nvtflag) {
		char *modargs[2];
		modargs[0] = (char *) "press";
		modargs[1] = id_press;
		npt->modify_param(2,modargs);
		}
		}

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