added rendezvous alg to fix shake (e538fd5c) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid_small.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -414,9 +414,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :

		if (comm->me == 0) {
		if (screen)
		fprintf(screen," create_bodies CPU = %g secs\n",time2-time1);
		fprintf(screen," create bodies CPU = %g secs\n",time2-time1);
		if (logfile)
		fprintf(logfile," create_bodies CPU = %g secs\n",time2-time1);
		fprintf(logfile," create bodies CPU = %g secs\n",time2-time1);
		}

		// set nlocal_body and allocate bodies I own
		@@ -1749,6 +1749,8 @@ int FixRigidSmall::rendezvous_body(int n, char *inbuf,
		memory->destroy(iclose);
		memory->destroy(rsqclose);

		// flag = 2: new outbuf

		rflag = 2;
		return nout;
		}

+538 −249

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+38 −5

Original line number	Diff line number	Diff line
		@@ -120,6 +120,11 @@ class FixShake : public Fix {
		int nmol;

		void find_clusters();
		void atom_owners();
		void partner_info(int , tagint , int , int , int , int *);
		void nshake_info(int , tagint , int *);
		void shake_info(int , tagint , int *);

		int masscheck(double);
		void unconstrained_update();
		void unconstrained_update_respa(int);
		@@ -131,12 +136,40 @@ class FixShake : public Fix {
		int bondtype_findset(int, tagint, tagint, int);
		int angletype_findset(int, tagint, tagint, int);

		// static variable for ring communication callback to access class data
		// callback functions for ring communication
		// data used by rendezvous callback methods

		int nrvous;
		tagint *atomIDs;
		int *procowner;

		struct IDRvous {
		int me;
		tagint atomID;
		};

		struct PartnerInfo {
		tagint atomID,partnerID;
		int mask,type,massflag,bondtype;
		};

		struct NShakeInfo {
		tagint atomID,partnerID;
		int nshake;
		};

		struct ShakeInfo {
		tagint atomID;
		int shake_flag;
		int shake_atom[4];
		int shake_type[3];
		};

		// callback functions for rendezvous communication

		static void ring_bonds(int, char , void );
		static void ring_nshake(int, char , void );
		static void ring_shake(int, char , void );
		static int rendezvous_ids(int, char , int &, int &, char &, void );
		static int rendezvous_partners_info(int, char , int &, int &, char &, void );
		static int rendezvous_nshake(int, char , int &, int &, char &, void );
		static int rendezvous_shake(int, char , int &, int &, char &, void );
		};

		}

+319 −330

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+4 −3

Original line number	Diff line number	Diff line
		@@ -31,7 +31,7 @@ class Special : protected Pointers {

		// data used by rendezvous callback methods

		int ncount;
		int nrvous;
		tagint *atomIDs;
		int *procowner;

		@@ -44,6 +44,8 @@ class Special : protected Pointers {
		tagint atomID,partnerID;
		};

		// private methods

		void atom_owners();
		void onetwo_build_newton();
		void onetwo_build_newton_off();
		@@ -60,8 +62,7 @@ class Special : protected Pointers {
		// callback functions for rendezvous communication

		static int rendezvous_ids(int, char , int &, int &, char &, void );
		static int rendezvous_1234(int, char , int &, int &, char &, void );
		static int rendezvous_trim(int, char , int &, int &, char &, void );
		static int rendezvous_pairs(int, char , int &, int &, char &, void );
		};

		}