need to apply fix_modify already in fix grem constructor (f6179939) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_grem.cpp

+11 −6

Original line number	Diff line number	Diff line
		@@ -56,6 +56,8 @@ FixGrem::FixGrem(LAMMPS lmp, int narg, char *arg) :
		extscalar = 1;
		extvector = 1;

		scale_grem = 1.0;

		// tbath - temp of bath, the same as defined in thermostat

		lambda = force->numeric(FLERR,arg[3]);
		@@ -131,6 +133,15 @@ FixGrem::FixGrem(LAMMPS lmp, int narg, char *arg) :
		modify->add_compute(3,newarg);
		delete [] newarg;

		int ifix = modify->find_fix(id_npt);
		if (ifix < 0)
		error->all(FLERR,"Fix id for npt fix does not exist");
		Fix *npt = modify->fix[ifix];

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

		/* ---------------------------------------------------------------------- */
		@@ -188,7 +199,6 @@ void FixGrem::init()
		if (ifix < 0)
		error->all(FLERR,"Fix id for npt fix does not exist");
		Fix *npt = modify->fix[ifix];

		double t_start = (double )npt->extract("t_start",ifix);
		double t_stop = (double )npt->extract("t_stop",ifix);
		if ((t_start != NULL) && (t_stop != NULL) && (ifix == 0)) {
		@@ -214,11 +224,6 @@ void FixGrem::init()
		error->all(FLERR,"Unsupported pressure settings in fix npt");
		} else
		error->all(FLERR,"Problem extracting target pressure from fix npt");

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

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