add reference outputs to temper/npt example (4d2ed30b) · Commits · 郑智淋 / lammps

examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8

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Original line number	Diff line number	Diff line
		LAMMPS (17 Aug 2017)
		Running on 8 partitions of processors
		Step T0 T1 T2 T3 T4 T5 T6 T7
		500 0 1 2 3 4 5 6 7
		600 0 1 2 3 5 4 7 6
		700 0 2 1 4 6 3 7 5
		800 0 2 1 4 6 3 7 5
		900 0 2 1 3 6 4 7 5
		1000 0 2 1 3 7 4 6 5
		1100 0 1 2 3 7 4 6 5
		1200 0 1 2 3 7 4 6 5
		1300 0 1 2 4 7 3 5 6
		1400 0 1 2 4 7 3 5 6
		1500 0 2 1 4 7 3 5 6
		1600 1 3 0 4 6 2 5 7
		1700 1 3 0 4 5 2 6 7
		1800 0 3 1 4 5 2 6 7
		1900 0 3 2 4 5 1 6 7
		2000 1 2 3 5 4 0 6 7
		2100 2 1 3 5 4 0 6 7
		2200 2 1 3 4 5 0 7 6
		2300 1 2 4 3 5 0 7 6
		2400 1 2 4 3 5 0 6 7
		2500 2 1 3 4 5 0 6 7

examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.0

0 → 100644

+211 −0

Original line number	Diff line number	Diff line
		LAMMPS (17 Aug 2017)
		Processor partition = 0
		using 1 OpenMP thread(s) per MPI task
		# Solvated 5-mer peptide
		# Demonstrating temper/npt
		units real
		atom_style full

		pair_style lj/charmm/coul/long 8.0 10.0 10.0
		bond_style harmonic
		angle_style charmm
		dihedral_style charmm
		improper_style harmonic
		kspace_style pppm 0.0001

		read_data data.peptide
		orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
		1 by 1 by 2 MPI processor grid
		reading atoms ...
		2004 atoms
		reading velocities ...
		2004 velocities
		scanning bonds ...
		3 = max bonds/atom
		scanning angles ...
		6 = max angles/atom
		scanning dihedrals ...
		14 = max dihedrals/atom
		scanning impropers ...
		1 = max impropers/atom
		reading bonds ...
		1365 bonds
		reading angles ...
		786 angles
		reading dihedrals ...
		207 dihedrals
		reading impropers ...
		12 impropers
		4 = max # of 1-2 neighbors
		7 = max # of 1-3 neighbors
		14 = max # of 1-4 neighbors
		18 = max # of special neighbors

		neighbor 2.0 bin
		neigh_modify delay 5

		timestep 2.0

		thermo_style custom step temp epair emol etotal press density
		thermo 50

		variable temper_T world 275 280 285 290 295 300 305 310
		variable rep world 0 1 2 3 4 5 6 7
		fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000
		fix myfix all npt temp 275 ${temper_T} 100.0 iso 1 1 1000
		fix myfix all npt temp 275 275 100.0 iso 1 1 1000
		run 500
		PPPM initialization ...
		WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
		G vector (1/distance) = 0.268725
		grid = 15 15 15
		stencil order = 5
		estimated absolute RMS force accuracy = 0.0228209
		estimated relative force accuracy = 6.87243e-05
		using double precision FFTs
		3d grid and FFT values/proc = 6776 1800
		Neighbor list info ...
		update every 1 steps, delay 5 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 12
		ghost atom cutoff = 12
		binsize = 6, bins = 5 5 5
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/charmm/coul/long, perpetual
		attributes: half, newton on
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 15.94 \| 15.95 \| 15.96 Mbytes
		Step Temp E_pair E_mol TotEng Press Density
		0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122
		50 221.73889 -7683.7524 1219.961 -5139.8856 -23756.591 0.996067
		100 253.40719 -6992.3405 479.6715 -4999.6856 12620.614 1.0124851
		150 273.60252 -6943.8714 474.24744 -4836.0631 6691.4146 1.0213937
		200 265.37126 -7274.7854 1059.7586 -4630.6111 -17765.088 1.0221471
		250 263.1769 -6503.9902 470.29014 -4462.3859 21936.742 1.0159924
		300 274.03852 -7026.6057 1021.3683 -4369.0734 -14847.42 1.0095778
		350 283.20032 -6715.3608 688.9769 -4335.5187 3430.7111 1.0045615
		400 282.2987 -6645.6692 598.6786 -4361.5086 6318.9525 1.0001513
		450 265.89091 -6977.5705 985.58718 -4404.465 -13261.32 0.99833097
		500 270.30038 -6683.7902 650.5748 -4419.37 10014.277 1.000501
		Loop time of 11.0158 on 2 procs for 500 steps with 2004 atoms

		Performance: 7.843 ns/day, 3.060 hours/ns, 45.389 timesteps/s
		99.4% CPU use with 2 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 7.6893 \| 7.8012 \| 7.9131 \| 4.0 \| 70.82
		Bond \| 0.085948 \| 0.089635 \| 0.093322 \| 1.2 \| 0.81
		Kspace \| 1.1113 \| 1.2333 \| 1.3552 \| 11.0 \| 11.20
		Neigh \| 1.2316 \| 1.2336 \| 1.2356 \| 0.2 \| 11.20
		Comm \| 0.24281 \| 0.24305 \| 0.2433 \| 0.0 \| 2.21
		Output \| 0.00052857 \| 0.00053537 \| 0.00054216 \| 0.0 \| 0.00
		Modify \| 0.35968 \| 0.38071 \| 0.40175 \| 3.4 \| 3.46
		Other \| \| 0.03378 \| \| \| 0.31

		Nlocal: 1002 ave 1012 max 992 min
		Histogram: 1 0 0 0 0 0 0 0 0 1
		Nghost: 8737.5 ave 8747 max 8728 min
		Histogram: 1 0 0 0 0 0 0 0 0 1
		Neighs: 359463 ave 359931 max 358995 min
		Histogram: 1 0 0 0 0 0 0 0 0 1

		Total # of neighbors = 718926
		Ave neighs/atom = 358.746
		Ave special neighs/atom = 2.34032
		Neighbor list builds = 50
		Dangerous builds = 0
		temper/npt 2000 100 ${temper_T} myfix 0 58728 1
		temper/npt 2000 100 275 myfix 0 58728 1
		PPPM initialization ...
		WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
		G vector (1/distance) = 0.269166
		grid = 15 15 15
		stencil order = 5
		estimated absolute RMS force accuracy = 0.0224625
		estimated relative force accuracy = 6.76451e-05
		using double precision FFTs
		3d grid and FFT values/proc = 6776 1800
		Per MPI rank memory allocation (min/avg/max) = 15.94 \| 15.95 \| 15.96 Mbytes
		Step Temp E_pair E_mol TotEng Press Density
		500 270.30038 -6683.7883 650.5748 -4419.3682 10014.295 1.000501
		550 270.02511 -6875.5939 861.97452 -4401.4176 -7136.4285 1.005266
		600 278.94444 -6786.546 772.05516 -4349.0356 1262.4902 1.0110761
		650 283.8929 -6763.9691 734.90211 -4334.0667 3664.1311 1.0138933
		700 276.67406 -6889.5452 847.87041 -4389.775 -4754.9929 1.0145005
		750 266.09032 -6720.4921 700.27463 -4431.5085 5654.8094 1.013756
		800 277.69948 -6917.9358 860.12186 -4399.7918 -4729.7009 1.0124281
		850 278.00722 -6808.1267 798.69768 -4349.5695 1468.5155 1.0139727
		900 276.49266 -6784.5965 818.01248 -4315.7673 2510.6047 1.0158115
		950 270.36225 -6847.6403 901.97122 -4331.4544 -3448.3968 1.0175668
		1000 276.75533 -6809.4075 781.83481 -4375.1877 3379.8584 1.0173101
		1050 271.67172 -6913.3268 847.97269 -4443.3211 -2045.5605 1.016761
		1100 265.73149 -6867.7958 840.08439 -4441.1449 -323.23893 1.0170333
		1150 274.51451 -6834.9841 792.48751 -4403.4906 2604.0644 1.0175885
		1200 274.22914 -6919.9496 890.14423 -4392.5032 -3454.4418 1.0167016
		1250 274.13019 -6817.7256 825.11317 -4355.901 2067.3849 1.0181714
		1300 287.36094 -6906.5403 854.11016 -4336.7237 -438.01206 1.0180794
		1350 275.51763 -6911.8172 855.25923 -4411.5627 -742.96412 1.0180086
		1400 269.90457 -6919.4028 855.55485 -4452.3659 311.08918 1.0213368
		1450 276.99478 -6980.8317 913.69108 -4413.326 -1810.1051 1.0265437
		1500 282.20313 -6926.698 863.56525 -4378.2213 932.7594 1.0301769
		1550 276.82056 -6917.141 910.22058 -4354.146 -899.64097 1.0361201
		1600 278.2946 -6903.7351 893.14524 -4349.0145 1399.9679 1.0421849
		1650 270.12097 -6863.0844 879.81355 -4370.4967 1132.9864 1.0410741
		1700 274.02565 -6912.4818 893.37432 -4383.0202 -1359.393 1.0366624
		1750 276.77322 -6866.3214 899.18224 -4314.6474 887.47588 1.0332821
		1800 287.02945 -6961.9217 950.89476 -4297.2996 -1298.0904 1.0313542
		1850 279.37232 -6930.51 898.78906 -4363.711 397.74804 1.0309206
		1900 277.14727 -6978.8634 915.53145 -4408.6069 636.36898 1.0285813
		1950 275.14272 -7010.256 927.28727 -4440.212 -2352.6961 1.0241747
		2000 270.84972 -6967.52 913.42253 -4436.9722 1669.9637 1.0251906
		2050 276.70108 -6992.4582 993.37473 -4347.0223 -500.38379 1.0325714
		2100 278.49569 -6922.9266 939.43518 -4320.7155 700.24515 1.0385166
		2150 279.69822 -6896.5008 923.58805 -4302.9571 702.22759 1.0415681
		2200 284.136 -6951.6694 974.70903 -4280.5086 352.95043 1.0452009
		2250 292.01941 -6960.5848 964.01635 -4253.0483 2680.7007 1.0430517
		2300 277.58812 -6995.5006 1010.8176 -4327.3258 -1508.9961 1.0328658
		2350 270.61616 -6978.93 966.12478 -4397.0745 -1636.7434 1.0267664
		2400 279.36012 -6991.4739 957.43125 -4366.1056 432.00482 1.0260429
		2450 286.38546 -7074.807 1004.3206 -4360.6042 160.9109 1.0251585
		2500 269.98622 -6932.0456 957.35208 -4362.724 1748.1568 1.0186556
		Loop time of 46.7361 on 2 procs for 2000 steps with 2004 atoms

		Performance: 7.395 ns/day, 3.246 hours/ns, 42.793 timesteps/s
		99.2% CPU use with 2 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 32.381 \| 32.617 \| 32.854 \| 4.1 \| 69.79
		Bond \| 0.3601 \| 0.36578 \| 0.37147 \| 0.9 \| 0.78
		Kspace \| 4.6658 \| 4.933 \| 5.2002 \| 12.0 \| 10.56
		Neigh \| 4.9833 \| 4.9921 \| 5.0009 \| 0.4 \| 10.68
		Comm \| 0.96477 \| 0.96532 \| 0.96587 \| 0.1 \| 2.07
		Output \| 0.0021896 \| 0.0022331 \| 0.0022767 \| 0.1 \| 0.00
		Modify \| 1.4424 \| 1.5379 \| 1.6334 \| 7.7 \| 3.29
		Other \| \| 1.322 \| \| \| 2.83

		Nlocal: 1002 ave 1011 max 993 min
		Histogram: 1 0 0 0 0 0 0 0 0 1
		Nghost: 8835 ave 8847 max 8823 min
		Histogram: 1 0 0 0 0 0 0 0 0 1
		Neighs: 366395 ave 367166 max 365624 min
		Histogram: 1 0 0 0 0 0 0 0 0 1

		Total # of neighbors = 732790
		Ave neighs/atom = 365.664
		Ave special neighs/atom = 2.34032
		Neighbor list builds = 195
		Dangerous builds = 0
		fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
		19 = # of size 2 clusters
		6 = # of size 3 clusters
		3 = # of size 4 clusters
		640 = # of frozen angles
		group peptide type <= 12
		84 atoms in group peptide
		Total wall time: 0:00:58

examples/USER/misc/temper_npt/log.temper_npt-17Aug17.g++.8.1

0 → 100644

+211 −0

Original line number	Diff line number	Diff line
		LAMMPS (17 Aug 2017)
		Processor partition = 1
		using 1 OpenMP thread(s) per MPI task
		# Solvated 5-mer peptide
		# Demonstrating temper/npt
		units real
		atom_style full

		pair_style lj/charmm/coul/long 8.0 10.0 10.0
		bond_style harmonic
		angle_style charmm
		dihedral_style charmm
		improper_style harmonic
		kspace_style pppm 0.0001

		read_data data.peptide
		orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
		1 by 1 by 2 MPI processor grid
		reading atoms ...
		2004 atoms
		reading velocities ...
		2004 velocities
		scanning bonds ...
		3 = max bonds/atom
		scanning angles ...
		6 = max angles/atom
		scanning dihedrals ...
		14 = max dihedrals/atom
		scanning impropers ...
		1 = max impropers/atom
		reading bonds ...
		1365 bonds
		reading angles ...
		786 angles
		reading dihedrals ...
		207 dihedrals
		reading impropers ...
		12 impropers
		4 = max # of 1-2 neighbors
		7 = max # of 1-3 neighbors
		14 = max # of 1-4 neighbors
		18 = max # of special neighbors

		neighbor 2.0 bin
		neigh_modify delay 5

		timestep 2.0

		thermo_style custom step temp epair emol etotal press density
		thermo 50

		variable temper_T world 275 280 285 290 295 300 305 310
		variable rep world 0 1 2 3 4 5 6 7
		fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000
		fix myfix all npt temp 280 ${temper_T} 100.0 iso 1 1 1000
		fix myfix all npt temp 280 280 100.0 iso 1 1 1000
		run 500
		PPPM initialization ...
		WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
		G vector (1/distance) = 0.268725
		grid = 15 15 15
		stencil order = 5
		estimated absolute RMS force accuracy = 0.0228209
		estimated relative force accuracy = 6.87243e-05
		using double precision FFTs
		3d grid and FFT values/proc = 6776 1800
		Neighbor list info ...
		update every 1 steps, delay 5 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 12
		ghost atom cutoff = 12
		binsize = 6, bins = 5 5 5
		1 neighbor lists, perpetual/occasional/extra = 1 0 0
		(1) pair lj/charmm/coul/long, perpetual
		attributes: half, newton on
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 15.94 \| 15.95 \| 15.96 Mbytes
		Step Temp E_pair E_mol TotEng Press Density
		0 190.0857 -6442.768 70.391457 -5237.4579 20361.998 0.98480122
		50 222.19861 -7681.6246 1220.9355 -5134.0385 -23782.584 0.99586813
		100 254.66243 -6984.8813 480.32613 -4984.0772 12653.925 1.0120499
		150 275.28565 -6924.9875 473.42216 -4807.9551 6796.8759 1.0208676
		200 266.52981 -7245.4283 1066.0809 -4588.0144 -17643.106 1.0213699
		250 265.06051 -6458.7243 468.97999 -4407.1839 22476.585 1.0143215
		300 276.91573 -6986.8723 1020.9402 -4312.5895 -14559.244 1.005554
		350 284.26789 -6635.8191 681.27092 -4257.3089 2625.7849 0.99664411
		400 284.48799 -6543.0099 637.61352 -4206.8431 7901.0269 0.99079237
		450 271.30029 -6770.4441 1003.5624 -4147.0663 -13046.51 0.9856127
		500 292.02418 -6514.8219 628.56367 -4142.7096 9871.7492 0.98625432
		Loop time of 11.1841 on 2 procs for 500 steps with 2004 atoms

		Performance: 7.725 ns/day, 3.107 hours/ns, 44.706 timesteps/s
		98.4% CPU use with 2 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 7.8072 \| 7.9267 \| 8.0463 \| 4.2 \| 70.88
		Bond \| 0.08858 \| 0.091102 \| 0.093624 \| 0.8 \| 0.81
		Kspace \| 1.1403 \| 1.2665 \| 1.3927 \| 11.2 \| 11.32
		Neigh \| 1.2478 \| 1.2496 \| 1.2514 \| 0.2 \| 11.17
		Comm \| 0.21574 \| 0.23191 \| 0.24809 \| 3.4 \| 2.07
		Output \| 0.00054431 \| 0.00054872 \| 0.00055313 \| 0.0 \| 0.00
		Modify \| 0.36159 \| 0.38512 \| 0.40864 \| 3.8 \| 3.44
		Other \| \| 0.03255 \| \| \| 0.29

		Nlocal: 1002 ave 1026 max 978 min
		Histogram: 1 0 0 0 0 0 0 0 0 1
		Nghost: 8640.5 ave 8690 max 8591 min
		Histogram: 1 0 0 0 0 0 0 0 0 1
		Neighs: 354518 ave 367457 max 341580 min
		Histogram: 1 0 0 0 0 0 0 0 0 1

		Total # of neighbors = 709037
		Ave neighs/atom = 353.811
		Ave special neighs/atom = 2.34032
		Neighbor list builds = 49
		Dangerous builds = 0
		temper/npt 2000 100 ${temper_T} myfix 0 58728 1
		temper/npt 2000 100 280 myfix 0 58728 1
		PPPM initialization ...
		WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
		G vector (1/distance) = 0.268766
		grid = 15 15 15
		stencil order = 5
		estimated absolute RMS force accuracy = 0.0227872
		estimated relative force accuracy = 6.8623e-05
		using double precision FFTs
		3d grid and FFT values/proc = 6776 1800
		Per MPI rank memory allocation (min/avg/max) = 15.94 \| 15.95 \| 15.96 Mbytes
		Step Temp E_pair E_mol TotEng Press Density
		500 292.02418 -6514.8215 628.56367 -4142.7092 9871.7534 0.98625432
		550 282.55729 -6813.6685 882.47773 -4244.1648 -5377.4053 0.98629839
		600 274.41644 -6737.0424 793.45027 -4305.1716 -306.54594 0.98725369
		650 274.38967 -6664.1973 722.25014 -4303.6865 4628.1283 0.99175575
		700 282.07693 -6819.1345 897.72476 -4237.2518 -7210.1942 0.99693402
		750 281.80476 -6580.3192 776.69527 -4121.091 5466.9616 1.0060075
		800 288.76507 -6726.7205 885.07773 -4117.5529 -2623.0756 1.0132495
		850 289.21519 -6755.4289 847.00353 -4181.648 776.75991 1.0160602
		900 280.679 -6694.3766 777.91069 -4240.6544 2272.2098 1.0170439
		950 280.93616 -6813.8865 910.52053 -4226.0191 -3872.8603 1.0202606
		1000 289.91762 -6710.0317 786.39268 -4192.6678 4456.0575 1.0222223
		1050 292.7318 -6830.313 882.85834 -4199.6812 -2434.3412 1.0214856
		1100 280.61029 -6789.3828 846.07872 -4267.9028 580.25027 1.0202095
		1150 277.27283 -6806.9599 852.2013 -4299.2838 18.428929 1.0180062
		1200 284.68488 -6849.8644 877.54803 -4272.5875 -1041.3591 1.0171686
		1250 290.47153 -6864.5918 827.15634 -4303.1571 2658.2245 1.0175104
		1300 279.84219 -6892.8497 884.4759 -4337.5586 -1800.8783 1.0176916
		1350 275.59818 -6848.0359 848.53171 -4354.028 1599.2311 1.0197901
		1400 276.67929 -6893.565 900.40614 -4341.2278 295.46659 1.0221449
		1450 281.18148 -6902.3901 931.40362 -4292.1748 -1585.1315 1.0243322
		1500 282.82339 -6846.4364 887.9988 -4269.8228 2142.9076 1.0291373
		1550 291.40537 -6898.3742 920.23257 -4238.2876 -355.99408 1.0308242
		1600 279.9548 -6863.2068 923.64788 -4268.0713 233.83555 1.0259922
		1650 282.90611 -6848.3952 903.97971 -4255.3069 369.65523 1.0200083
		1700 292.24099 -6884.346 965.54265 -4173.9603 -971.39092 1.0155909
		1750 285.95609 -6805.2486 955.25719 -4142.6727 646.23287 1.012031
		1800 293.50173 -6823.8152 919.24584 -4152.199 530.19678 1.0078324
		1850 300.737 -6918.3747 942.10944 -4180.6963 -949.67639 1.0061029
		1900 284.98969 -6913.5357 956.78373 -4255.2032 -163.02524 1.0095568
		1950 282.78589 -6905.1978 951.94384 -4264.8631 -891.31043 1.0177223
		2000 289.82463 -6977.0203 1022.9525 -4223.6518 -540.73403 1.0269481
		2050 292.13474 -6900.8375 924.54552 -4232.0833 2656.3028 1.0310097
		2100 284.54116 -6958.82 968.35681 -4291.5924 -286.70605 1.0264636
		2150 268.14376 -6966.2184 973.69354 -4391.5558 -1446.0052 1.0190957
		2200 275.09872 -6957.02 982.37472 -4332.1512 -1449.1984 1.0199163
		2250 285.69237 -7002.4814 1014.3438 -4282.3934 -1530.0347 1.0264012
		2300 282.59746 -6922.8242 980.57612 -4254.9822 381.8231 1.0332785
		2350 290.98138 -6993.8628 1022.527 -4234.0132 -559.9386 1.0396092
		2400 281.29903 -6963.5226 967.13898 -4316.8702 1438.7922 1.0452404
		2450 278.44605 -6968.5134 945.32295 -4360.7108 1102.9302 1.0498791
		2500 278.65789 -7034.3651 1032.8711 -4337.7496 -923.32414 1.0527955
		Loop time of 46.7418 on 2 procs for 2000 steps with 2004 atoms

		Performance: 7.394 ns/day, 3.246 hours/ns, 42.788 timesteps/s
		98.3% CPU use with 2 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 33.141 \| 33.146 \| 33.152 \| 0.1 \| 70.91
		Bond \| 0.36441 \| 0.36647 \| 0.36853 \| 0.3 \| 0.78
		Kspace \| 4.9269 \| 4.9539 \| 4.9808 \| 1.2 \| 10.60
		Neigh \| 5.2154 \| 5.223 \| 5.2306 \| 0.3 \| 11.17
		Comm \| 0.90923 \| 0.97305 \| 1.0369 \| 6.5 \| 2.08
		Output \| 0.0021682 \| 0.0027286 \| 0.003289 \| 1.1 \| 0.01
		Modify \| 1.454 \| 1.5534 \| 1.6528 \| 8.0 \| 3.32
		Other \| \| 0.5229 \| \| \| 1.12

		Nlocal: 1002 ave 1005 max 999 min
		Histogram: 1 0 0 0 0 0 0 0 0 1
		Nghost: 9059.5 ave 9084 max 9035 min
		Histogram: 1 0 0 0 0 0 0 0 0 1
		Neighs: 378277 ave 380641 max 375913 min
		Histogram: 1 0 0 0 0 0 0 0 0 1

		Total # of neighbors = 756554
		Ave neighs/atom = 377.522
		Ave special neighs/atom = 2.34032
		Neighbor list builds = 197
		Dangerous builds = 0
		fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
		19 = # of size 2 clusters
		6 = # of size 3 clusters
		3 = # of size 4 clusters
		640 = # of frozen angles
		group peptide type <= 12
		84 atoms in group peptide
		Total wall time: 0:00:58

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