more cleanup, var name, remove screen output (7d1a76f6) · Commits · 郑智淋 / lammps

.vscode/settings.json

+11 −1

Changes for .vscode/settings.json: 11 added lines, 1 removed line.
Original line number	Diff line number	Diff line
		{
		"files.associations": {
		"cmath": "cpp",
		"complex": "cpp"
		"complex": "cpp",
		"fm_exp.c": "cpp",
		"al_zhou.c": "cpp",
		"cu_zhou.c": "cpp",
		"w_zhou.c": "cpp",
		"mpi.c": "cpp",
		"chrono": "cpp",
		"limits": "cpp",
		"lmp2radii.c": "cpp",
		"sockets.c": "cpp",
		"*.tcc": "cpp"
		}
		}
		No newline at end of file

src/min.cpp

+14 −30

Changes for src/min.cpp: 14 added lines, 30 removed lines.
Original line number	Diff line number	Diff line
		@@ -55,13 +55,13 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
		searchflag = 0;
		linestyle = 1;

		DELAYSTEP = 20;
		DT_GROW = 1.1;
		DT_SHRINK = 0.5;
		ALPHA0 = 0.25;
		ALPHA_SHRINK = 0.99;
		TMAX = 2.0;
		TMIN = 0.02;
		delaystep = 20;
		dt_grow = 1.1;
		dt_shrink = 0.5;
		alpha0 = 0.25;
		alpha_shrink = 0.99;
		tmax = 2.0;
		tmin = 0.02;

		elist_global = elist_atom = NULL;
		vlist_global = vlist_atom = NULL;
		@@ -651,49 +651,33 @@ void Min::modify_params(int narg, char **arg)
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		dmax = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		/* Wolfram
		Hack: define some new parameters
		DELAYSTEP 5
		DT_GROW 1.1
		DT_SHRINK 0.5
		ALPHA0 0.1
		ALPHA_SHRINK 0.99
		TMAX 10.0
		*/
		} else if (strcmp(arg[iarg],"fire_delaystep") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		DELAYSTEP = force->numeric(FLERR,arg[iarg+1]);
		if (comm->me == 0 && screen) fprintf(screen,"DELAYSTEP: %d \n", DELAYSTEP);
		delaystep = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_dt_grow") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		DT_GROW = force->numeric(FLERR,arg[iarg+1]);
		if (comm->me == 0 && screen) fprintf(screen,"DT_GROW: %.8f \n", DT_GROW);
		dt_grow = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_dt_shrink") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		DT_SHRINK = force->numeric(FLERR,arg[iarg+1]);
		if (comm->me == 0 && screen) fprintf(screen,"DT_SHRINK: %.8f \n", DT_SHRINK);
		dt_shrink = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_alpha0") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		ALPHA0 = force->numeric(FLERR,arg[iarg+1]);
		if (comm->me == 0 && screen) fprintf(screen,"ALPHA0: %.8f \n", ALPHA0);
		alpha0 = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_alpha_shrink") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		ALPHA_SHRINK = force->numeric(FLERR,arg[iarg+1]);
		if (comm->me == 0 && screen) fprintf(screen,"ALPHA_SHRINK: %.8f \n", ALPHA_SHRINK);
		alpha_shrink = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_tmax") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		TMAX = force->numeric(FLERR,arg[iarg+1]);
		if (comm->me == 0 && screen) fprintf(screen,"TMAX: %.8f \n", TMAX);
		tmax = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"fire_tmin") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
		TMAX = force->numeric(FLERR,arg[iarg+1]);
		if (comm->me == 0 && screen) fprintf(screen,"TMIN: %.8f \n", TMAX);
		tmin = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"line") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");

src/min.h

+4 −5

Changes for src/min.h: 4 added lines, 5 removed lines.
Original line number	Diff line number	Diff line
		@@ -58,11 +58,10 @@ class Min : protected Pointers {
		double dmax; // max dist to move any atom in one step
		int linestyle; // 0 = backtrack, 1 = quadratic, 2 = forcezero

		/* Wolframs include of FIRE parameters */
		int DELAYSTEP; // FIRE parameters
		double DT_GROW,DT_SHRINK;
		double ALPHA0,ALPHA_SHRINK;
		double TMAX,TMIN;
		int delaystep; // minium steps of dynamics (adaptglok)
		double dt_grow,dt_shrink; // timestep increase, decrease (adaptglok)
		double alpha0,alpha_shrink; // mixing velocities+forces coefficient (adaptglok)
		double tmax,tmin; // timestep max, min (adaptglok)

		int nelist_global,nelist_atom; // # of PE,virial computes to check
		int nvlist_global,nvlist_atom;

src/min_adaptglok.cpp

+13 −13

Changes for src/min_adaptglok.cpp: 13 added lines, 13 removed lines.
Original line number	Diff line number	Diff line
		@@ -38,9 +38,9 @@ void MinAdaptGlok::init()
		Min::init();

		dt = dtinit = update->dt;
		dtmax = TMAX * dt;
		dtmin = TMIN * dt;
		alpha = ALPHA0;
		dtmax = tmax * dt;
		dtmin = tmin * dt;
		alpha = alpha0;
		last_negative = ntimestep_fire = update->ntimestep;
		}

		@@ -117,7 +117,7 @@ int MinAdaptGlok::iterate(int maxiter)
		// v = (1-alpha) v + alpha \|v\| Fhat
		// \|v\| = length of v, Fhat = unit f
		// The modificatin of v is made wihtin the Verlet integration, after v update
		// if more than DELAYSTEP since v dot f was negative:
		// if more than delaystep since v dot f was negative:
		// increase timestep and decrease alpha

		if (vdotfall > 0.0) {
		@@ -151,14 +151,14 @@ int MinAdaptGlok::iterate(int maxiter)
		if (fdotfall <= 1e-20) scale2 = 0.0;
		else scale2 = alpha * sqrt(vdotvall/fdotfall);

		if (ntimestep - last_negative > DELAYSTEP) {
		dt = MIN(dt*DT_GROW,dtmax);
		if (ntimestep - last_negative > delaystep) {
		dt = MIN(dt*dt_grow,dtmax);
		update->dt = dt;
		alpha *= ALPHA_SHRINK;
		alpha *= alpha_shrink;
		}

		// else (v dot f) <= 0
		// if more than DELAYSTEP since starting the relaxation:
		// if more than delaystep since starting the relaxation:
		// reset alpha
		// if dt > dtmin:
		// decrease timestep
		@@ -168,10 +168,10 @@ int MinAdaptGlok::iterate(int maxiter)
		} else {
		last_negative = ntimestep;
		// Limit decrease of timestep
		if (ntimestep - ntimestep_fire > DELAYSTEP) {
		alpha = ALPHA0;
		if (ntimestep - ntimestep_fire > delaystep) {
		alpha = alpha0;
		if (dt > dtmin) {
		dt *= DT_SHRINK;
		dt *= dt_shrink;
		update->dt = dt;
		}
		}
		@@ -265,10 +265,10 @@ int MinAdaptGlok::iterate(int maxiter)
		neval++;

		// energy tolerance criterion
		// only check after DELAYSTEP elapsed since velocties reset to 0
		// only check after delaystep elapsed since velocties reset to 0
		// sync across replicas if running multi-replica minimization

		if (update->etol > 0.0 && ntimestep-last_negative > DELAYSTEP) {
		if (update->etol > 0.0 && ntimestep-last_negative > delaystep) {
		if (update->multireplica == 0) {
		if (fabs(ecurrent-eprevious) <
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY)) {

test/lmp_mpi

deleted100755 → 0

−22.2 MiB

File deleted.

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