whitespace and output fixes. (d343d2be) · Commits · 郑智淋 / lammps

examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.1

+15 −16

Original line number	Diff line number	Diff line
		LAMMPS (5 May 2020)
		LAMMPS (2 Jun 2020)
		using 1 OpenMP thread(s) per MPI task

		units metal
		atom_style atomic
		read_data data.sigma5
		orthogonal box = (-90.272 -4.42719e-07 0) to (90.272 88.5438 17.5)
		orthogonal box = (-90.27200752837744 -4.427188724235731e-07 0.0) to (90.27200752837744 88.54377448471462 17.5)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		25600 atoms
		read_data CPU = 0.0209658 secs
		read_data CPU = 0.028 secs

		pair_style eam
		pair_coeff * * Ni_u3.eam
		Reading potential file Ni_u3.eam with DATE: 2007-06-11
		timestep 0.001
		Reading potential file Ni_u3.eam with DATE: 2007-06-11timestep 0.001

		fix integrator all npt temp 750 750 0.1 iso 0 0 0.1
		fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori
		@@ -26,7 +25,7 @@ velocity all create 750 18527782
		#dump_modify save sort id

		run 1000
		fix orient/eco: cutoff=3.600000 norm_fac=30.012844 neighbors=18
		fix orient/eco: cutoff=3.6 norm_fac=30.012843706295556 neighbors=18
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		@@ -57,20 +56,20 @@ Step Temp TotEng Press Volume f_eco
		800 664.91881 -109021.02 -62.347415 289323.84 -6.1930838
		900 704.83039 -108741.73 365.8898 289827.26 -9.8340949
		1000 734.71441 -108502.96 1119.6572 290190 -12.049805
		Loop time of 114.325 on 1 procs for 1000 steps with 25600 atoms
		Loop time of 116.807 on 1 procs for 1000 steps with 25600 atoms

		Performance: 0.756 ns/day, 31.757 hours/ns, 8.747 timesteps/s
		99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
		Performance: 0.740 ns/day, 32.446 hours/ns, 8.561 timesteps/s
		99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 27.174 \| 27.174 \| 27.174 \| 0.0 \| 23.77
		Neigh \| 0.82192 \| 0.82192 \| 0.82192 \| 0.0 \| 0.72
		Comm \| 0.12876 \| 0.12876 \| 0.12876 \| 0.0 \| 0.11
		Output \| 0.00077987 \| 0.00077987 \| 0.00077987 \| 0.0 \| 0.00
		Modify \| 86.114 \| 86.114 \| 86.114 \| 0.0 \| 75.32
		Other \| \| 0.0853 \| \| \| 0.07
		Pair \| 27.131 \| 27.131 \| 27.131 \| 0.0 \| 23.23
		Neigh \| 0.83119 \| 0.83119 \| 0.83119 \| 0.0 \| 0.71
		Comm \| 0.13038 \| 0.13038 \| 0.13038 \| 0.0 \| 0.11
		Output \| 0.00079226 \| 0.00079226 \| 0.00079226 \| 0.0 \| 0.00
		Modify \| 88.626 \| 88.626 \| 88.626 \| 0.0 \| 75.87
		Other \| \| 0.08717 \| \| \| 0.07

		Nlocal: 25600 ave 25600 max 25600 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		@@ -88,4 +87,4 @@ Dangerous builds = 0

		Please see the log.cite file for references relevant to this simulation

		Total wall time: 0:01:54
		Total wall time: 0:01:57

examples/USER/misc/orient_eco/log.2Jun2020.orent_eco.g++.4

+15 −16

Original line number	Diff line number	Diff line
		LAMMPS (5 May 2020)
		LAMMPS (2 Jun 2020)
		using 1 OpenMP thread(s) per MPI task

		units metal
		atom_style atomic
		read_data data.sigma5
		orthogonal box = (-90.272 -4.42719e-07 0) to (90.272 88.5438 17.5)
		orthogonal box = (-90.27200752837744 -4.427188724235731e-07 0.0) to (90.27200752837744 88.54377448471462 17.5)
		4 by 1 by 1 MPI processor grid
		reading atoms ...
		25600 atoms
		read_data CPU = 0.0275698 secs
		read_data CPU = 0.329 secs

		pair_style eam
		pair_coeff * * Ni_u3.eam
		Reading potential file Ni_u3.eam with DATE: 2007-06-11
		timestep 0.001
		Reading potential file Ni_u3.eam with DATE: 2007-06-11timestep 0.001

		fix integrator all npt temp 750 750 0.1 iso 0 0 0.1
		fix eco all orient/eco 0.08 0.25 3.6 sigma5.ori
		@@ -26,7 +25,7 @@ velocity all create 750 18527782
		#dump_modify save sort id

		run 1000
		fix orient/eco: cutoff=3.600000 norm_fac=30.012844 neighbors=18
		fix orient/eco: cutoff=3.6 norm_fac=30.012843706295556 neighbors=18
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		@@ -57,20 +56,20 @@ Step Temp TotEng Press Volume f_eco
		800 664.86797 -109021.92 -52.316387 289313.22 -4.603192
		900 703.88411 -108742.88 329.87308 289838.93 -8.1835743
		1000 734.57012 -108504.44 1032.3825 290208.8 -9.5778417
		Loop time of 34.6285 on 4 procs for 1000 steps with 25600 atoms
		Loop time of 42.9059 on 4 procs for 1000 steps with 25600 atoms

		Performance: 2.495 ns/day, 9.619 hours/ns, 28.878 timesteps/s
		98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
		Performance: 2.014 ns/day, 11.918 hours/ns, 23.307 timesteps/s
		92.9% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 7.109 \| 7.1216 \| 7.136 \| 0.4 \| 20.57
		Neigh \| 0.21069 \| 0.21649 \| 0.22302 \| 1.1 \| 0.63
		Comm \| 0.15651 \| 0.1704 \| 0.17919 \| 2.1 \| 0.49
		Output \| 0.0003221 \| 0.00059247 \| 0.0013802 \| 0.0 \| 0.00
		Modify \| 27.057 \| 27.074 \| 27.084 \| 0.2 \| 78.18
		Other \| \| 0.04514 \| \| \| 0.13
		Pair \| 7.702 \| 7.8512 \| 8.0322 \| 4.3 \| 18.30
		Neigh \| 0.21251 \| 0.22612 \| 0.24124 \| 2.3 \| 0.53
		Comm \| 0.58286 \| 0.84708 \| 1.0824 \| 19.5 \| 1.97
		Output \| 0.040286 \| 0.048071 \| 0.060272 \| 3.8 \| 0.11
		Modify \| 33.411 \| 33.509 \| 33.606 \| 1.3 \| 78.10
		Other \| \| 0.4242 \| \| \| 0.99

		Nlocal: 6400 ave 6429 max 6369 min
		Histogram: 1 1 0 0 0 0 0 0 0 2
		@@ -88,4 +87,4 @@ Dangerous builds = 0

		Please see the log.cite file for references relevant to this simulation

		Total wall time: 0:00:34
		Total wall time: 0:00:43

src/USER-MISC/fix_orient_eco.cpp

+11 −15

Original line number	Diff line number	Diff line
		@@ -173,15 +173,10 @@ void FixOrientECO::init() {
		MPI_Comm_rank(world, &me);

		// compute normalization factor
		int neigh = get_norm();
		if (me == 0) {
		int neigh;
		get_norm(neigh);
		if (screen) {
		fprintf(screen, " fix orient/eco: cutoff=%f norm_fac=%f neighbors=%i\n", r_cut, norm_fac, neigh);
		}
		if (logfile) {
		fprintf(logfile, " fix orient/eco: cutoff=%f norm_fac=%f neighbors=%i\n", r_cut, norm_fac, neigh);
		}
		utils::logmesg(lmp,fmt::format(" fix orient/eco: cutoff={} norm_fac={} "
		"neighbors={}\n", r_cut, norm_fac, neigh));
		}

		inv_norm_fac = 1.0 / norm_fac;
		@@ -606,7 +601,7 @@ void FixOrientECO::get_reciprocal() {
		normalization factor
		------------------------------------------------------------------------- */

		void FixOrientECO::get_norm(int &neigh) {
		int FixOrientECO::get_norm() {
		// set up local variables
		double delta[3]; // relative position
		double squared_distance; // squared distance of atoms i and j
		@@ -618,7 +613,7 @@ void FixOrientECO::get_norm(int &neigh) {

		int max_co = 4; // will produce wrong results for rcut > 3 * lattice constant

		neigh = 0; // count number of neighbors used
		int neigh = 0; // count number of neighbors used

		// loop over ideal lattice positions
		int i, k, idx[3];
		@@ -656,6 +651,7 @@ void FixOrientECO::get_norm(int &neigh) {
		for (k = 0; k < 3; ++k) {
		norm_fac -= reesum[k] * reesum[k] + imesum[k] * imesum[k];
		}
		return neigh;
		}

src/USER-MISC/fix_orient_eco.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -70,7 +70,7 @@ class FixOrientECO : public Fix {
		class NeighList *list; // LAMMPS' neighbor list

		void get_reciprocal(); // calculate reciprocal lattice vectors
		void get_norm(int &); // compute normalization factor
		int get_norm(); // compute normalization factor
		};

		}

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