Further tweaked the flangevin issue (eebf110e) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+8 −1

Original line number	Diff line number	Diff line
		@@ -146,7 +146,13 @@ FixLangevin::FixLangevin(LAMMPS lmp, int narg, char *arg) :
		temperature = NULL;

		energy = 0.0;

		// flangevin is unallocated until first call to setup()
		// compute_scalar checks for this and returns 0.0
		// if flangevin_allocated is not set

		flangevin = NULL;
		flangevin_allocated = 0;
		franprev = NULL;
		tforce = NULL;
		maxatom1 = maxatom2 = 0;
		@@ -510,6 +516,7 @@ void FixLangevin::post_force_untemplated
		maxatom1 = atom->nmax;
		memory->create(flangevin,maxatom1,3,"langevin:flangevin");
		}
		flangevin_allocated = 1;
		}

		if (Tp_BIAS) temperature->compute_scalar();
		@@ -824,7 +831,7 @@ int FixLangevin::modify_param(int narg, char **arg)

		double FixLangevin::compute_scalar()
		{
		if (!tallyflag) return 0.0;
		if (!tallyflag \|\| !flangevin_allocated) return 0.0;

		// capture the very first energy transfer to thermal reservoir

+1 −0

Original line number	Diff line number	Diff line
		@@ -47,6 +47,7 @@ class FixLangevin : public Fix {

		protected:
		int gjfflag,oflag,tallyflag,zeroflag,tbiasflag;
		int flangevin_allocated;
		double ascale;
		double t_start,t_stop,t_period,t_target;
		double gfactor1,gfactor2,*ratio;