refactor using fmtlib and utils:: (9e1d560f) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid.cpp

+26 −52

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@
		#include "error.h"
		#include "rigid_const.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -414,9 +415,7 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"temp") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
		if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 &&
		strcmp(style,"rigid/nvt/omp") != 0 &&
		strcmp(style,"rigid/npt/omp") != 0)
		if (!utils::strmatch(style,"^rigid/n.t"))
		error->all(FLERR,"Illegal fix rigid command");
		tstat_flag = 1;
		t_start = force->numeric(FLERR,arg[iarg+1]);
		@@ -426,9 +425,7 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"iso") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
		if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
		strcmp(style,"rigid/npt/omp") != 0 &&
		strcmp(style,"rigid/nph/omp") != 0)
		if (!utils::strmatch(style,"^rigid/np."))
		error->all(FLERR,"Illegal fix rigid command");
		pcouple = XYZ;
		p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
		@@ -444,9 +441,7 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"aniso") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
		if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
		strcmp(style,"rigid/npt/omp") != 0 &&
		strcmp(style,"rigid/nph/omp") != 0)
		if (!utils::strmatch(style,"^rigid/np."))
		error->all(FLERR,"Illegal fix rigid command");
		p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
		p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
		@@ -461,9 +456,7 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"x") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
		if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
		strcmp(style,"rigid/npt/omp") != 0 &&
		strcmp(style,"rigid/nph/omp") != 0)
		if (!utils::strmatch(style,"^rigid/np."))
		error->all(FLERR,"Illegal fix rigid command");
		p_start[0] = force->numeric(FLERR,arg[iarg+1]);
		p_stop[0] = force->numeric(FLERR,arg[iarg+2]);
		@@ -473,9 +466,7 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"y") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
		if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
		strcmp(style,"rigid/npt/omp") != 0 &&
		strcmp(style,"rigid/nph/omp") != 0)
		if (!utils::strmatch(style,"^rigid/np."))
		error->all(FLERR,"Illegal fix rigid command");
		p_start[1] = force->numeric(FLERR,arg[iarg+1]);
		p_stop[1] = force->numeric(FLERR,arg[iarg+2]);
		@@ -485,9 +476,7 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"z") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
		if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
		strcmp(style,"rigid/npt/omp") != 0 &&
		strcmp(style,"rigid/nph/omp") != 0)
		if (!utils::strmatch(style,"^rigid/np."))
		error->all(FLERR,"Illegal fix rigid command");
		p_start[2] = force->numeric(FLERR,arg[iarg+1]);
		p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
		@@ -524,9 +513,7 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"tparam") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid command");
		if (strcmp(style,"rigid/nvt") != 0 && strcmp(style,"rigid/npt") != 0 &&
		strcmp(style,"rigid/nvt/omp") != 0 &&
		strcmp(style,"rigid/npt/omp") != 0)
		if (!utils::strmatch(style,"^rigid/n.t"))
		error->all(FLERR,"Illegal fix rigid command");
		t_chain = force->inumeric(FLERR,arg[iarg+1]);
		t_iter = force->inumeric(FLERR,arg[iarg+2]);
		@@ -535,9 +522,7 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"pchain") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid command");
		if (strcmp(style,"rigid/npt") != 0 && strcmp(style,"rigid/nph") != 0 &&
		strcmp(style,"rigid/npt/omp") != 0 &&
		strcmp(style,"rigid/nph/omp") != 0)
		if (!utils::strmatch(style,"^rigid/np."))
		error->all(FLERR,"Illegal fix rigid command");
		p_chain = force->inumeric(FLERR,arg[iarg+1]);
		iarg += 2;
		@@ -623,10 +608,9 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :
		int nsum = 0;
		for (ibody = 0; ibody < nbody; ibody++) nsum += nrigid[ibody];

		if (me == 0) {
		if (screen) fprintf(screen,"%d rigid bodies with %d atoms\n",nbody,nsum);
		if (logfile) fprintf(logfile,"%d rigid bodies with %d atoms\n",nbody,nsum);
		}
		if (me == 0)
		utils::logmesg(lmp,fmt::format(" {} rigid bodies with {} atoms\n",
		nbody,nsum));
		}

		/* ---------------------------------------------------------------------- */
		@@ -720,12 +704,9 @@ void FixRigid::init()
		for (i = 0; i < modify->nfix; i++) {
		if (modify->fix[i]->rigid_flag) rflag = 1;
		if (rflag && (modify->fmask[i] & POST_FORCE) &&
		!modify->fix[i]->rigid_flag) {
		char str[128];
		snprintf(str,128,"Fix %s alters forces after fix rigid",
		modify->fix[i]->id);
		error->warning(FLERR,str);
		}
		!modify->fix[i]->rigid_flag)
		error->warning(FLERR,fmt::format("Fix {} alters forces after fix "
		"rigid",modify->fix[i]->id));
		}
		}

		@@ -2300,12 +2281,9 @@ void FixRigid::readfile(int which, double *vec,

		if (me == 0) {
		fp = fopen(inpfile,"r");
		if (fp == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open fix rigid inpfile %s",inpfile);
		error->one(FLERR,str);
		}

		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open fix rigid file {}: {}",
		inpfile,utils::getsyserror()));
		while (1) {
		eof = fgets(line,MAXLINE,fp);
		if (eof == NULL) error->one(FLERR,"Unexpected end of fix rigid file");
		@@ -2410,19 +2388,15 @@ void FixRigid::write_restart_file(const char *file)
		{
		if (me) return;

		char outfile[128];
		snprintf(outfile,128,"%s.rigid",file);
		FILE *fp = fopen(outfile,"w");
		if (fp == NULL) {
		char str[192];
		snprintf(str,192,"Cannot open fix rigid restart file %s",outfile);
		error->one(FLERR,str);
		}
		auto outfile = std::string(file) + ".rigid";
		FILE *fp = fopen(outfile.c_str(),"w");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open fix rigid restart file {}: {}",
		outfile,utils::getsyserror()));

		fprintf(fp,"# fix rigid mass, COM, inertia tensor info for "
		"%d bodies on timestep " BIGINT_FORMAT "\n\n",
		nbody,update->ntimestep);
		fprintf(fp,"%d\n",nbody);
		fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for "
		"{} bodies on timestep {}\n\n",nbody,update->ntimestep);
		fmt::print(fp,"{}\n",nbody);

		// compute I tensor against xyz axes from diagonalized I and current quat
		// Ispace = P Idiag P_transpose

src/RIGID/fix_rigid_small.cpp

+43 −68

Original line number	Diff line number	Diff line
		@@ -40,6 +40,7 @@
		#include "error.h"
		#include "rigid_const.h"
		#include "utils.h"
		#include "fmt/format.h"

		#include <map>

		@@ -248,8 +249,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"temp") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (strcmp(style,"rigid/nvt/small") != 0 &&
		strcmp(style,"rigid/npt/small") != 0)
		if (!utils::strmatch(style,"^rigid/n.t/small"))
		error->all(FLERR,"Illegal fix rigid command");
		tstat_flag = 1;
		t_start = force->numeric(FLERR,arg[iarg+1]);
		@@ -259,8 +259,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"iso") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (strcmp(style,"rigid/npt/small") != 0 &&
		strcmp(style,"rigid/nph/small") != 0)
		if (!utils::strmatch(style,"^rigid/np./small"))
		error->all(FLERR,"Illegal fix rigid/small command");
		pcouple = XYZ;
		p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
		@@ -276,8 +275,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"aniso") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (strcmp(style,"rigid/npt/small") != 0 &&
		strcmp(style,"rigid/nph/small") != 0)
		if (!utils::strmatch(style,"^rigid/np./small"))
		error->all(FLERR,"Illegal fix rigid/small command");
		p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
		p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
		@@ -292,6 +290,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"x") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (!utils::strmatch(style,"^rigid/np./small"))
		error->all(FLERR,"Illegal fix rigid/small command");
		p_start[0] = force->numeric(FLERR,arg[iarg+1]);
		p_stop[0] = force->numeric(FLERR,arg[iarg+2]);
		p_period[0] = force->numeric(FLERR,arg[iarg+3]);
		@@ -300,6 +300,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"y") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (!utils::strmatch(style,"^rigid/np./small"))
		error->all(FLERR,"Illegal fix rigid/small command");
		p_start[1] = force->numeric(FLERR,arg[iarg+1]);
		p_stop[1] = force->numeric(FLERR,arg[iarg+2]);
		p_period[1] = force->numeric(FLERR,arg[iarg+3]);
		@@ -308,6 +310,8 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"z") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (!utils::strmatch(style,"^rigid/np./small"))
		error->all(FLERR,"Illegal fix rigid/small command");
		p_start[2] = force->numeric(FLERR,arg[iarg+1]);
		p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
		p_period[2] = force->numeric(FLERR,arg[iarg+3]);
		@@ -343,20 +347,18 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :

		} else if (strcmp(arg[iarg],"tparam") == 0) {
		if (iarg+4 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (strcmp(style,"rigid/nvt/small") != 0 &&
		strcmp(style,"rigid/npt/small") != 0)
		if (!utils::strmatch(style,"^rigid/n.t/small"))
		error->all(FLERR,"Illegal fix rigid/small command");
		t_chain = force->numeric(FLERR,arg[iarg+1]);
		t_iter = force->numeric(FLERR,arg[iarg+2]);
		t_order = force->numeric(FLERR,arg[iarg+3]);
		t_chain = force->inumeric(FLERR,arg[iarg+1]);
		t_iter = force->inumeric(FLERR,arg[iarg+2]);
		t_order = force->inumeric(FLERR,arg[iarg+3]);
		iarg += 4;

		} else if (strcmp(arg[iarg],"pchain") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (strcmp(style,"rigid/npt/small") != 0 &&
		strcmp(style,"rigid/nph/small") != 0)
		if (!utils::strmatch(style,"^rigid/np./small"))
		error->all(FLERR,"Illegal fix rigid/small command");
		p_chain = force->numeric(FLERR,arg[iarg+1]);
		p_chain = force->inumeric(FLERR,arg[iarg+1]);
		iarg += 2;

		} else if (strcmp(arg[iarg],"gravity") == 0) {
		@@ -406,14 +408,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :
		create_bodies(bodyID);
		if (customflag) delete [] bodyID;

		double time2 = MPI_Wtime();

		if (comm->me == 0) {
		if (screen)
		fprintf(screen," create bodies CPU = %g seconds\n",time2-time1);
		if (logfile)
		fprintf(logfile," create bodies CPU = %g seconds\n",time2-time1);
		}
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format(" create bodies CPU = {:.3f} seconds\n",
		MPI_Wtime()-time1));

		// set nlocal_body and allocate bodies I own

		@@ -471,18 +468,10 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :
		MPI_Allreduce(&atomone,&atomall,1,MPI_LMP_BIGINT,MPI_SUM,world);

		if (me == 0) {
		if (screen) {
		fprintf(screen,"%d rigid bodies with " BIGINT_FORMAT " atoms\n",
		nbody,atomall);
		fprintf(screen," %g = max distance from body owner to body atom\n",
		maxextent);
		}
		if (logfile) {
		fprintf(logfile,"%d rigid bodies with " BIGINT_FORMAT " atoms\n",
		nbody,atomall);
		fprintf(logfile," %g = max distance from body owner to body atom\n",
		auto msg = fmt::format(" {} rigid bodies with {} atoms\n",nbody,atomall);
		msg += fmt::format(" {:.8} = max distance from body owner to body atom\n",
		maxextent);
		}
		utils::logmesg(lmp,msg);
		}

		// initialize Marsaglia RNG with processor-unique seed
		@@ -567,12 +556,9 @@ void FixRigidSmall::init()
		for (i = 0; i < modify->nfix; i++) {
		if (modify->fix[i]->rigid_flag) rflag = 1;
		if (rflag && (modify->fmask[i] & POST_FORCE) &&
		!modify->fix[i]->rigid_flag) {
		char str[128];
		snprintf(str,128,"Fix %s alters forces after fix rigid",
		modify->fix[i]->id);
		error->warning(FLERR,str);
		}
		!modify->fix[i]->rigid_flag)
		error->warning(FLERR,fmt::format("Fix {} alters forces after fix "
		"rigid",modify->fix[i]->id));
		}
		}

		@@ -2459,12 +2445,9 @@ void FixRigidSmall::readfile(int which, double *array, int inbody)

		if (me == 0) {
		fp = fopen(inpfile,"r");
		if (fp == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open fix rigid/small inpfile %s",inpfile);
		error->one(FLERR,str);
		}

		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open fix rigid/small file {}: {}",
		inpfile,utils::getsyserror()));
		while (1) {
		eof = fgets(line,MAXLINE,fp);
		if (eof == NULL)
		@@ -2574,19 +2557,15 @@ void FixRigidSmall::write_restart_file(const char *file)
		// proc 0 opens file and writes header

		if (me == 0) {
		char outfile[128];
		snprintf(outfile,128,"%s.rigid",file);
		fp = fopen(outfile,"w");
		if (fp == NULL) {
		char str[128];
		snprintf(str,128,"Cannot open fix rigid restart file %s",outfile);
		error->one(FLERR,str);
		}
		auto outfile = std::string(file) + ".rigid";
		fp = fopen(outfile.c_str(),"w");
		if (fp == NULL)
		error->one(FLERR,fmt::format("Cannot open fix rigid restart file {}: {}",
		outfile,utils::getsyserror()));

		fprintf(fp,"# fix rigid mass, COM, inertia tensor info for "
		"%d bodies on timestep " BIGINT_FORMAT "\n\n",
		nbody,update->ntimestep);
		fprintf(fp,"%d\n",nbody);
		fmt::print(fp,"# fix rigid mass, COM, inertia tensor info for "
		"{} bodies on timestep {}\n\n",nbody,update->ntimestep);
		fmt::print(fp,"{}\n",nbody);
		}

		// communication buffer for all my rigid body info
		@@ -3324,15 +3303,11 @@ void FixRigidSmall::reset_atom2body()
		atom2body[i] = -1;
		if (bodytag[i]) {
		iowner = atom->map(bodytag[i]);
		if (iowner == -1) {
		char str[128];
		sprintf(str,
		"Rigid body atoms " TAGINT_FORMAT " " TAGINT_FORMAT
		" missing on proc %d at step " BIGINT_FORMAT,
		atom->tag[i],bodytag[i],comm->me,update->ntimestep);
		error->one(FLERR,str);
		if (iowner == -1)
		error->one(FLERR,fmt::format("Rigid body atoms {} {} missing on "
		"proc {} at step {}",atom->tag[i],
		bodytag[i],comm->me,update->ntimestep));

		}
		atom2body[i] = bodyown[iowner];
		}
		}

src/RIGID/fix_shake.cpp

+39 −77

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -225,14 +226,9 @@ FixShake::FixShake(LAMMPS lmp, int narg, char *arg) :

		find_clusters();

		double time2 = MPI_Wtime();

		if (comm->me == 0) {
		if (screen)
		fprintf(screen," find clusters CPU = %g seconds\n",time2-time1);
		if (logfile)
		fprintf(logfile," find clusters CPU = %g seconds\n",time2-time1);
		}
		if (comm->me == 0)
		utils::logmesg(lmp,fmt::format(" find clusters CPU = {:.3f} seconds\n",
		MPI_Wtime()-time1));

		// initialize list of SHAKE clusters to constrain

		@@ -525,44 +521,31 @@ void FixShake::pre_neighbor()
		if (shake_flag[i] == 2) {
		atom1 = atom->map(shake_atom[i][0]);
		atom2 = atom->map(shake_atom[i][1]);
		if (atom1 == -1 \|\| atom2 == -1) {
		char str[128];
		sprintf(str,"Shake atoms " TAGINT_FORMAT " " TAGINT_FORMAT
		" missing on proc %d at step " BIGINT_FORMAT,
		shake_atom[i][0],shake_atom[i][1],me,update->ntimestep);
		error->one(FLERR,str);
		}
		if (atom1 == -1 \|\| atom2 == -1)
		error->one(FLERR,fmt::format("Shake atoms {} {} missing on proc "
		"{} at step {}",shake_atom[i][0],
		shake_atom[i][1],me,update->ntimestep));
		if (i <= atom1 && i <= atom2) list[nlist++] = i;
		} else if (shake_flag[i] % 2 == 1) {
		atom1 = atom->map(shake_atom[i][0]);
		atom2 = atom->map(shake_atom[i][1]);
		atom3 = atom->map(shake_atom[i][2]);
		if (atom1 == -1 \|\| atom2 == -1 \|\| atom3 == -1) {
		char str[128];
		sprintf(str,"Shake atoms "
		TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
		" missing on proc %d at step " BIGINT_FORMAT,
		shake_atom[i][0],shake_atom[i][1],shake_atom[i][2],
		me,update->ntimestep);
		error->one(FLERR,str);
		}
		if (atom1 == -1 \|\| atom2 == -1 \|\| atom3 == -1)
		error->one(FLERR,fmt::format("Shake atoms {} {} {} missing on proc "
		"{} at step {}",shake_atom[i][0],
		shake_atom[i][1],shake_atom[i][2],
		me,update->ntimestep));
		if (i <= atom1 && i <= atom2 && i <= atom3) list[nlist++] = i;
		} else {
		atom1 = atom->map(shake_atom[i][0]);
		atom2 = atom->map(shake_atom[i][1]);
		atom3 = atom->map(shake_atom[i][2]);
		atom4 = atom->map(shake_atom[i][3]);
		if (atom1 == -1 \|\| atom2 == -1 \|\| atom3 == -1 \|\| atom4 == -1) {
		char str[128];
		sprintf(str,"Shake atoms "
		TAGINT_FORMAT " " TAGINT_FORMAT " "
		TAGINT_FORMAT " " TAGINT_FORMAT
		" missing on proc %d at step " BIGINT_FORMAT,
		shake_atom[i][0],shake_atom[i][1],
		shake_atom[i][2],shake_atom[i][3],
		me,update->ntimestep);
		error->one(FLERR,str);
		}
		if (atom1 == -1 \|\| atom2 == -1 \|\| atom3 == -1 \|\| atom4 == -1)
		error->one(FLERR,fmt::format("Shake atoms {} {} {} {} missing on "
		"proc {} at step {}",shake_atom[i][0],
		shake_atom[i][1],shake_atom[i][2],
		shake_atom[i][3],me,update->ntimestep));
		if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)
		list[nlist++] = i;
		}
		@@ -697,11 +680,10 @@ void FixShake::find_clusters()
		tagint tagprev;
		double massone;

		if (me == 0 && screen) {
		if (!rattle) fprintf(screen,"Finding SHAKE clusters ...\n");
		else fprintf(screen,"Finding RATTLE clusters ...\n");
		if ((me == 0) && screen) {
		if (!rattle) fputs("Finding SHAKE clusters ...\n",screen);
		else fputs("Finding RATTLE clusters ...\n",screen);
		}

		atommols = atom->avec->onemols;

		tagint *tag = atom->tag;
		@@ -1024,18 +1006,11 @@ void FixShake::find_clusters()
		MPI_Allreduce(&tmp,&count4,1,MPI_INT,MPI_SUM,world);

		if (me == 0) {
		if (screen) {
		fprintf(screen," %d = # of size 2 clusters\n",count2/2);
		fprintf(screen," %d = # of size 3 clusters\n",count3/3);
		fprintf(screen," %d = # of size 4 clusters\n",count4/4);
		fprintf(screen," %d = # of frozen angles\n",count1/3);
		}
		if (logfile) {
		fprintf(logfile," %d = # of size 2 clusters\n",count2/2);
		fprintf(logfile," %d = # of size 3 clusters\n",count3/3);
		fprintf(logfile," %d = # of size 4 clusters\n",count4/4);
		fprintf(logfile," %d = # of frozen angles\n",count1/3);
		}
		auto mesg = fmt::format("{:>8} = # of size 2 clusters\n",count2/2);
		mesg += fmt::format("{:>8} = # of size 3 clusters\n",count3/3);
		mesg += fmt::format("{:>8} = # of size 4 clusters\n",count4/4);
		mesg += fmt::format("{:>8} = # of frozen angles\n",count1/3);
		utils::logmesg(lmp,mesg);
		}
		}

		@@ -2558,34 +2533,21 @@ void FixShake::stats()
		// print stats only for non-zero counts

		if (me == 0) {

		if (screen) {
		fprintf(screen,
		"SHAKE stats (type/ave/delta) on step " BIGINT_FORMAT "\n",
		auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n",
		update->ntimestep);
		for (i = 1; i < nb; i++)
		if (b_count_all[i])
		fprintf(screen," %d %g %g %d\n",i,
		b_ave_all[i]/b_count_all[i],b_max_all[i]-b_min_all[i],
		b_count_all[i]);
		for (i = 1; i < na; i++)
		if (a_count_all[i])
		fprintf(screen," %d %g %g\n",i,
		a_ave_all[i]/a_count_all[i],a_max_all[i]-a_min_all[i]);
		}
		if (logfile) {
		fprintf(logfile,
		"SHAKE stats (type/ave/delta) on step " BIGINT_FORMAT "\n",
		update->ntimestep);
		for (i = 0; i < nb; i++)
		if (b_count_all[i])
		fprintf(logfile," %d %g %g\n",i,
		b_ave_all[i]/b_count_all[i],b_max_all[i]-b_min_all[i]);
		for (i = 0; i < na; i++)
		if (a_count_all[i])
		fprintf(logfile," %d %g %g\n",i,
		a_ave_all[i]/a_count_all[i],a_max_all[i]-a_min_all[i]);
		}
		for (i = 1; i < nb; i++) {
		const auto bcnt = b_count_all[i];
		if (bcnt)
		mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i,
		b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt);
		}
		for (i = 1; i < na; i++) {
		const auto acnt = a_count_all[i];
		if (acnt)
		mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i,
		a_ave_all[i]/acnt,a_max_all[i]-a_min_all[i],acnt);
		}
		utils::logmesg(lmp,mesg);
		}

		// next timestep for stats

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