update example log files (9d9d7cb9) · Commits · 郑智淋 / lammps

examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.1

+25 −20

Original line number	Diff line number	Diff line
		@@ -84,7 +84,9 @@ thermo 50

		# dump 1 all xyz 100 test_vis.xyz

		fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map
		fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
		WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
		WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
		dynamic group bond_react_MASTER_group defined
		dynamic group statted_grp defined
		dynamic group bond_react_MASTER_group defined
		@@ -132,39 +134,42 @@ Per MPI rank memory allocation (min/avg/max) = 209.1 \| 209.1 \| 209.1 Mbytes
		Step Temp Press Density f_myrxns[1] f_myrxns[2]
		0 800 3666.3948 0.80366765 0 0
		50 673.95238 -9670.9169 0.80366765 31 0
		100 693.69241 -4696.4359 0.80366765 57 22
		150 715.44689 -14740.892 0.80366765 77 50
		200 721.16898 -1411.95 0.80366765 84 66
		Loop time of 107.389 on 1 procs for 200 steps with 35200 atoms
		100 697.22819 -4624.0512 0.80366765 57 22
		150 723.60507 -17175.571 0.80366765 76 48
		200 736.71277 -12961.963 0.80366765 84 64
		Loop time of 102.825 on 1 procs for 200 steps with 35200 atoms

		Performance: 0.161 ns/day, 149.151 hours/ns, 1.862 timesteps/s
		Performance: 0.168 ns/day, 142.812 hours/ns, 1.945 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 \| 27.191 \| 27.191 \| 27.191 \| 0.0 \| 25.32
		Bond \| 11.46 \| 11.46 \| 11.46 \| 0.0 \| 10.67
		Kspace \| 4.2507 \| 4.2507 \| 4.2507 \| 0.0 \| 3.96
		Neigh \| 55.544 \| 55.544 \| 55.544 \| 0.0 \| 51.72
		Comm \| 0.41715 \| 0.41715 \| 0.41715 \| 0.0 \| 0.39
		Output \| 0.0011044 \| 0.0011044 \| 0.0011044 \| 0.0 \| 0.00
		Modify \| 8.4756 \| 8.4756 \| 8.4756 \| 0.0 \| 7.89
		Other \| \| 0.04897 \| \| \| 0.05
		Pair \| 27.193 \| 27.193 \| 27.193 \| 0.0 \| 26.45
		Bond \| 11.324 \| 11.324 \| 11.324 \| 0.0 \| 11.01
		Kspace \| 4.1878 \| 4.1878 \| 4.1878 \| 0.0 \| 4.07
		Neigh \| 54.724 \| 54.724 \| 54.724 \| 0.0 \| 53.22
		Comm \| 0.40662 \| 0.40662 \| 0.40662 \| 0.0 \| 0.40
		Output \| 0.0011101 \| 0.0011101 \| 0.0011101 \| 0.0 \| 0.00
		Modify \| 4.9422 \| 4.9422 \| 4.9422 \| 0.0 \| 4.81
		Other \| \| 0.04545 \| \| \| 0.04

		Nlocal: 35200 ave 35200 max 35200 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 38406 ave 38406 max 38406 min
		Nghost: 38403 ave 38403 max 38403 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 6.92787e+06 ave 6.92787e+06 max 6.92787e+06 min
		Neighs: 6.9281e+06 ave 6.9281e+06 max 6.9281e+06 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 6927872
		Ave neighs/atom = 196.815
		Ave special neighs/atom = 9.83489
		Total # of neighbors = 6928101
		Ave neighs/atom = 196.821
		Ave special neighs/atom = 9.83727
		Neighbor list builds = 200
		Dangerous builds = 0

		# write_restart restart_longrun
		# write_data restart_longrun.data
		Total wall time: 0:01:48

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

		Total wall time: 0:01:43

examples/USER/misc/bond_react/nylon,6-6_melt/log.20Apr18.large_nylon_melt.g++.4

+30 −25

Original line number	Diff line number	Diff line
		@@ -84,7 +84,9 @@ thermo 50

		# dump 1 all xyz 100 test_vis.xyz

		fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 5 mol3 mol4 rxn1_stp2_map
		fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map
		WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
		WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489)
		dynamic group bond_react_MASTER_group defined
		dynamic group statted_grp defined
		dynamic group bond_react_MASTER_group defined
		@@ -132,39 +134,42 @@ Per MPI rank memory allocation (min/avg/max) = 81.11 \| 81.13 \| 81.15 Mbytes
		Step Temp Press Density f_myrxns[1] f_myrxns[2]
		0 800 3666.3948 0.80366765 0 0
		50 673.95238 -9670.9169 0.80366765 31 0
		100 693.69241 -4696.4359 0.80366765 57 22
		150 715.43654 -14742.205 0.80366765 77 50
		200 721.1906 -1411.4303 0.80366765 84 66
		Loop time of 56.2311 on 4 procs for 200 steps with 35200 atoms
		100 697.22819 -4624.0512 0.80366765 57 22
		150 724.40407 -17166.729 0.80366765 76 49
		200 737.28582 -12968.224 0.80366765 84 65
		Loop time of 51.171 on 4 procs for 200 steps with 35200 atoms

		Performance: 0.307 ns/day, 78.099 hours/ns, 3.557 timesteps/s
		99.1% CPU use with 4 MPI tasks x 1 OpenMP threads
		Performance: 0.338 ns/day, 71.071 hours/ns, 3.908 timesteps/s
		98.4% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 13.86 \| 14.034 \| 14.406 \| 5.8 \| 24.96
		Bond \| 5.5592 \| 5.5952 \| 5.6492 \| 1.4 \| 9.95
		Kspace \| 2.3969 \| 2.7523 \| 2.9203 \| 12.5 \| 4.89
		Neigh \| 27.265 \| 27.268 \| 27.271 \| 0.0 \| 48.49
		Comm \| 0.75523 \| 0.77355 \| 0.79381 \| 1.7 \| 1.38
		Output \| 0.00051904 \| 0.0007363 \| 0.0013669 \| 0.0 \| 0.00
		Modify \| 5.7629 \| 5.7634 \| 5.7641 \| 0.0 \| 10.25
		Other \| \| 0.04441 \| \| \| 0.08

		Nlocal: 8800 ave 8912 max 8666 min
		Histogram: 1 0 0 1 0 0 0 0 1 1
		Nghost: 18358.8 ave 18432 max 18189 min
		Histogram: 1 0 0 0 0 0 0 0 1 2
		Neighs: 1.73197e+06 ave 1.77209e+06 max 1.68475e+06 min
		Pair \| 12.926 \| 13.247 \| 13.493 \| 6.7 \| 25.89
		Bond \| 5.2132 \| 5.2733 \| 5.3367 \| 1.9 \| 10.31
		Kspace \| 2.3601 \| 2.6534 \| 3.0067 \| 16.0 \| 5.19
		Neigh \| 25.93 \| 25.934 \| 25.937 \| 0.1 \| 50.68
		Comm \| 0.73273 \| 0.75464 \| 0.78505 \| 2.3 \| 1.47
		Output \| 0.00045228 \| 0.00067407 \| 0.0013323 \| 0.0 \| 0.00
		Modify \| 3.2682 \| 3.2686 \| 3.2692 \| 0.0 \| 6.39
		Other \| \| 0.03995 \| \| \| 0.08

		Nlocal: 8800 ave 8913 max 8652 min
		Histogram: 1 0 0 0 1 0 0 0 1 1
		Nghost: 18366 ave 18461 max 18190 min
		Histogram: 1 0 0 0 0 0 0 1 1 1
		Neighs: 1.73203e+06 ave 1.77261e+06 max 1.68165e+06 min
		Histogram: 1 0 1 0 0 0 0 0 0 2

		Total # of neighbors = 6927873
		Ave neighs/atom = 196.815
		Ave special neighs/atom = 9.83489
		Total # of neighbors = 6928132
		Ave neighs/atom = 196.822
		Ave special neighs/atom = 9.83608
		Neighbor list builds = 200
		Dangerous builds = 0

		# write_restart restart_longrun
		# write_data restart_longrun.data
		Total wall time: 0:00:57

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

		Total wall time: 0:00:52

examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1

+220 −215

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examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4

+222 −217

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