store cumulative energy change in restart file (62a501eb) · Commits · 郑智淋 / lammps

doc/src/fix_temp_berendsen.rst

+5 −1

Original line number	Diff line number	Diff line
		@@ -119,7 +119,11 @@ thermal degrees of freedom, and the bias is added back in.

		Restart, fix_modify, output, run start/stop, minimize info:

		No information about this fix is written to :doc:`binary restart files <restart>`.
		This fix writes the cumulative global energy change to
		:doc:`binary restart files <restart>`. See the
		:doc:`read_restart <read_restart>` command for info on how to
		re-specify a fix in an input script that reads a restart file,
		so that the fix continues in an uninterrupted fashion.

		The :doc:`fix_modify <fix_modify>` temp option is supported by this
		fix. You can use it to assign a temperature :doc:`compute <compute>`

+29 −0

Original line number	Diff line number	Diff line
		@@ -43,6 +43,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS lmp, int narg, char *arg) :

		// Berendsen thermostat should be applied every step

		restart_global = 1;
		dynamic_group_allow = 1;
		nevery = 1;
		scalar_flag = 1;
		@@ -241,6 +242,34 @@ double FixTempBerendsen::compute_scalar()
		return energy;
		}

		/* ----------------------------------------------------------------------
		pack entire state of Fix into one write
		------------------------------------------------------------------------- */

		void FixTempBerendsen::write_restart(FILE *fp)
		{
		int n = 0;
		double list[1];
		list[n++] = energy;

		if (comm->me == 0) {
		int size = n * sizeof(double);
		fwrite(&size,sizeof(int),1,fp);
		fwrite(list,sizeof(double),n,fp);
		}
		}

		/* ----------------------------------------------------------------------
		use state info from restart file to restart the Fix
		------------------------------------------------------------------------- */

		void FixTempBerendsen::restart(char *buf)
		{
		int n = 0;
		double list = (double ) buf;

		energy = list[n++];
		}
		/* ----------------------------------------------------------------------
		extract thermostat properties
		------------------------------------------------------------------------- */

+2 −0

Original line number	Diff line number	Diff line
		@@ -34,6 +34,8 @@ class FixTempBerendsen : public Fix {
		int modify_param(int, char **);
		void reset_target(double);
		double compute_scalar();
		void write_restart(FILE *);
		void restart(char *buf);
		virtual void extract(const char , int &);

		private: