Merge pull request #489 from akohlmey/thread-safe-biasing (cb3344a3) · Commits · 郑智淋 / lammps

src/ASPHERE/compute_temp_asphere.cpp

+19 −0

Original line number	Diff line number	Diff line
		@@ -396,6 +396,15 @@ void ComputeTempAsphere::remove_bias(int i, double *v)
		if (tbias) tbias->remove_bias(i,v);
		}

		/* ----------------------------------------------------------------------
		remove velocity bias from atom I to leave thermal velocity
		------------------------------------------------------------------------- */

		void ComputeTempAsphere::remove_bias_thr(int i, double v, double b)
		{
		if (tbias) tbias->remove_bias_thr(i,v,b);
		}

		/* ----------------------------------------------------------------------
		add back in velocity bias to atom I removed by remove_bias()
		assume remove_bias() was previously called
		@@ -405,3 +414,13 @@ void ComputeTempAsphere::restore_bias(int i, double *v)
		{
		if (tbias) tbias->restore_bias(i,v);
		}

		/* ----------------------------------------------------------------------
		add back in velocity bias to atom I removed by remove_bias_thr()
		assume remove_bias_thr() was previously called with the same buffer b
		------------------------------------------------------------------------- */

		void ComputeTempAsphere::restore_bias_thr(int i, double v, double b)
		{
		if (tbias) tbias->restore_bias_thr(i,v,b);
		}

+2 −0

Original line number	Diff line number	Diff line
		@@ -35,6 +35,8 @@ class ComputeTempAsphere : public Compute {

		void remove_bias(int, double *);
		void restore_bias(int, double *);
		void remove_bias_thr(int, double , double );
		void restore_bias_thr(int, double , double );

		private:
		int mode;

+23 −0

Original line number	Diff line number	Diff line
		@@ -221,6 +221,17 @@ void ComputeTempRotate::remove_bias(int i, double *v)
		v[2] -= vbiasall[i][2];
		}

		/* ----------------------------------------------------------------------
		remove velocity bias from atom I to leave thermal velocity
		------------------------------------------------------------------------- */

		void ComputeTempRotate::remove_bias_thr(int i, double v, double )
		{
		v[0] -= vbiasall[i][0];
		v[1] -= vbiasall[i][1];
		v[2] -= vbiasall[i][2];
		}

		/* ----------------------------------------------------------------------
		remove velocity bias from all atoms to leave thermal velocity
		------------------------------------------------------------------------- */
		@@ -251,6 +262,18 @@ void ComputeTempRotate::restore_bias(int i, double *v)
		v[2] += vbiasall[i][2];
		}

		/* ----------------------------------------------------------------------
		add back in velocity bias to atom I removed by remove_bias_thr()
		assume remove_bias_thr() was previously called
		------------------------------------------------------------------------- */

		void ComputeTempRotate::restore_bias_thr(int i, double v, double )
		{
		v[0] += vbiasall[i][0];
		v[1] += vbiasall[i][1];
		v[2] += vbiasall[i][2];
		}

		/* ----------------------------------------------------------------------
		add back in velocity bias to all atoms removed by remove_bias_all()
		assume remove_bias_all() was previously called

+3 −0

Original line number	Diff line number	Diff line
		@@ -34,9 +34,12 @@ class ComputeTempRotate : public Compute {
		void compute_vector();

		void remove_bias(int, double *);
		void remove_bias_thr(int, double , double );
		void remove_bias_all();
		void restore_bias(int, double *);
		void restore_bias_all();
		void restore_bias_thr(int, double , double );

		double memory_usage();

		private:

+3 −2

Original line number	Diff line number	Diff line
		@@ -183,12 +183,13 @@ void FixNHAsphereOMP::nh_v_temp()
		#pragma omp parallel for default(none) private(i) schedule(static)
		#endif
		for (i = 0; i < nlocal; i++) {
		double buf[3];
		if (mask[i] & groupbit) {
		temperature->remove_bias(i,&v[i].x);
		temperature->remove_bias_thr(i,&v[i].x,buf);
		v[i].x *= factor_eta;
		v[i].y *= factor_eta;
		v[i].z *= factor_eta;
		temperature->restore_bias(i,&v[i].x);
		temperature->restore_bias_thr(i,&v[i].x,buf);
		angmom[i].x *= factor_eta;
		angmom[i].y *= factor_eta;
		angmom[i].z *= factor_eta;