disallow MC moves with fix rigid and fix shake active. update examples and add shake example (92395e9b) · Commits · 郑智淋 / lammps

examples/gcmc/H2O.txt

0 → 100644

+62 −0

Original line number	Diff line number	Diff line
		# CO2 molecule file. TraPPE model.

		3 atoms
		2 bonds
		1 angles

		Coords

		1 1.12456 0.09298 1.27452
		2 1.53683 0.75606 1.89928
		3 0.49482 0.56390 0.65678

		Types

		1 1
		2 2
		3 2

		Charges

		1 -0.8472
		2 0.4236
		3 0.4236

		Bonds

		1 1 1 2
		2 1 1 3

		Angles

		1 1 2 1 3

		Shake Flags

		1 1
		2 1
		3 1

		Shake Atoms

		1 1 2 3
		2 1 2 3
		3 1 2 3

		Shake Bond Types

		1 1 1 1
		2 1 1 1
		3 1 1 1

		Special Bond Counts

		1 2 0 0
		2 1 1 0
		3 1 1 0

		Special Bonds

		1 2 3
		2 1 3
		3 1 2

examples/gcmc/in.gcmc.co2

+1 −1

Original line number	Diff line number	Diff line
		@@ -64,7 +64,7 @@ fix_modify myrigidnvt dynamic/dof no
		# gcmc

		variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
		fix mygcmc all gcmc 100 100 100 0 54341 ${temp} ${mu} ${disp} mol &
		fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
		co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt

		# output

examples/gcmc/in.gcmc.h2o

0 → 100644

+88 −0

Original line number	Diff line number	Diff line
		# fix gcmc example with fix shake

		# variables available on command line

		variable mu index -8.1
		variable disp index 0.5
		variable temp index 338.0
		variable lbox index 10.0
		variable spacing index 5.0

		# global model settings

		units real
		atom_style full
		boundary p p p
		pair_style lj/cut/coul/long 14
		pair_modify mix arithmetic tail yes
		kspace_style ewald 0.0001
		bond_style harmonic
		angle_style harmonic

		# box, start molecules on simple cubic lattice

		lattice sc ${spacing}
		region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box
		create_box 2 box &
		bond/types 1 &
		angle/types 1 &
		extra/bond/per/atom 2 &
		extra/angle/per/atom 1 &
		extra/special/per/atom 2

		# we can load multiple molecule templates, but don't have to use them all
		molecule co2mol CO2.txt
		molecule h2omol H2O.txt
		create_atoms 0 box mol h2omol 464563 units box

		# rigid SPC/E water model

		pair_coeff 1 1 0.15535 3.166
		pair_coeff * 2 0.0000 0.0000

		bond_coeff 1 1000 1.0
		angle_coeff 1 100 109.47

		# masses

		mass 1 15.9994
		mass 2 1.0

		# MD settings

		group h2o type 1 2
		neighbor 2.0 bin
		neigh_modify every 1 delay 1 check yes
		velocity all create ${temp} 54654
		timestep 1.0

		minimize 0.0 0.0 100 1000
		reset_timestep 0
		# rigid constraints with thermostat

		fix mynvt all nvt temp ${temp} ${temp} 100
		fix wshake all shake 0.0001 50 0 b 1 a 1 mol h2omol
		# gcmc



		run 1000

		variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
		fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
		h2omol tfac_insert ${tfac} group h2o shake wshake

		# output

		variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
		variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
		variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
		variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
		compute_modify thermo_temp dynamic/dof yes
		thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc
		thermo 1000

		# run

		run 20000

examples/gcmc/log.24Mar17.gcmc.co2.g++.1→examples/gcmc/log.6Jul17.gcmc.co2.g++.1

+51 −48

Original line number	Diff line number	Diff line
		LAMMPS (17 Mar 2017)
		LAMMPS (6 Jul 2017)
		using 1 OpenMP thread(s) per MPI task
		# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
		# Rigid CO2 TraPPE model
		# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of
		@@ -80,11 +81,11 @@ fix_modify myrigidnvt dynamic/dof no
		# gcmc

		variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
		fix mygcmc all gcmc 100 100 100 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 100 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 100 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 100 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 100 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt

		# output

		@@ -106,7 +107,7 @@ WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
		estimated relative force accuracy = 0.0001
		KSpace vectors: actual max1d max3d = 16 2 62
		kxmax kymax kzmax = 2 2 2
		WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:439)
		WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445)
		0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
		0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
		WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
		@@ -122,56 +123,58 @@ Neighbor list info ...
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 15.61 \| 15.61 \| 15.61 Mbytes
		Per MPI rank memory allocation (min/avg/max) = 15.62 \| 15.62 \| 15.62 Mbytes
		Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc
		0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0
		1000 311.39835 -327.93481 -8.6795381 9.9010062 0.51155641 21 0.13302848 0.12331626 0.6894397 0.90997852
		WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
		2000 905.66812 319.43347 -0.50350961 6.2991241 0.14615898 6 0.20952183 0.20430213 0.71797992 0.92626683
		3000 275.57393 -719.89718 -26.534978 14.238181 0.80387436 33 0.21291069 0.20460696 0.72899202 0.9133259
		4000 254.70771 -245.01902 -20.981537 13.160079 0.80387436 33 0.17245726 0.16974613 0.70145764 0.90542759
		5000 96.073601 -517.98124 -34.019065 5.441166 0.87695385 36 0.14174575 0.13607057 0.6776754 0.90155771
		6000 397.57265 148.92645 -7.2012893 10.665797 0.43847693 18 0.12299956 0.1202471 0.66165464 0.90274793
		7000 455.4271 -347.44181 -5.9244703 12.217875 0.43847693 18 0.15182038 0.14791307 0.67904236 0.90560829
		8000 301.03124 -627.45324 -13.251012 11.066909 0.5846359 24 0.16687346 0.16315516 0.6936719 0.91129375
		9000 256.5747 -565.67983 -17.814128 11.981874 0.73079488 30 0.15458482 0.15131825 0.68966283 0.90993975
		10000 443.60076 89.586912 -6.077863 11.900606 0.43847693 18 0.16092552 0.16020353 0.69882461 0.91422145
		11000 436.43777 64.412921 -6.7128469 11.708443 0.43847693 18 0.17453966 0.17480683 0.70679243 0.91369445
		12000 594.42207 849.07743 -3.3708621 10.040536 0.29231795 12 0.17461606 0.17568622 0.71175869 0.91333367
		13000 426.85849 -1093.1334 -17.524618 17.813377 0.65771539 27 0.17742896 0.17792831 0.71363306 0.91450124
		14000 317.75995 336.31107 -10.46774 11.681912 0.5846359 24 0.18331181 0.18427921 0.71715557 0.91652256
		15000 272.65129 317.50536 -26.428336 14.087176 0.80387436 33 0.17449167 0.175957 0.71122398 0.91528038
		16000 344.28567 -577.91079 -18.177927 16.077919 0.73079488 30 0.1661682 0.16781514 0.70485136 0.91508882
		17000 134.55928 -193.5668 -30.297136 7.6208177 0.87695385 36 0.15965609 0.1605036 0.69658104 0.9140445
		18000 231.87302 -446.07671 -14.875027 9.6763722 0.65771539 27 0.15270985 0.15351831 0.69002918 0.91372795
		19000 328.6835 -280.22365 -20.001303 16.982214 0.80387436 33 0.15201017 0.15272181 0.69023195 0.91272534
		20000 0 -20.39554 -0.14872889 -0 0 0 0.15600204 0.15750795 0.69503275 0.9138765
		Loop time of 30.9008 on 1 procs for 20000 steps with 0 atoms

		Performance: 55.921 ns/day, 0.429 hours/ns, 647.233 timesteps/s
		99.8% CPU use with 1 MPI tasks x no OpenMP threads
		1000 420.43475 1722.4052 -9.6956123 15.456579 0.5846359 24 0.20879341 0.20713005 0 0
		2000 302.29516 -547.83641 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0
		3000 316.6934 -1080.2672 -8.2218891 10.069364 0.51155641 21 0.13544917 0.13720634 0 0
		4000 246.81618 -679.83642 -14.577244 10.29997 0.65771539 27 0.1568939 0.15860229 0 0
		5000 260.22849 -896.29914 -16.097593 10.859684 0.65771539 27 0.13138744 0.13547049 0 0
		6000 291.70796 -1521.99 -22.303136 13.622574 0.73079488 30 0.12615476 0.12717694 0 0
		7000 236.02638 -599.92186 -27.580831 13.367447 0.87695385 36 0.119703 0.12145398 0 0
		8000 321.45341 688.10577 -10.09204 11.817696 0.5846359 24 0.10917411 0.11032646 0 0
		9000 502.85382 -302.31056 -0.22330142 0.99927447 0.073079488 3 0.1254105 0.12905828 0 0
		10000 249.98239 -510.0091 -32.815145 15.399767 0.95003334 39 0.1274504 0.12875623 0 0
		11000 247.59424 -1129.0274 -25.320205 12.792544 0.80387436 33 0.11739076 0.11916784 0 0
		12000 0 -20.39554 -0.14872889 -0 0 0 0.1254933 0.12920375 0 0
		13000 1272.2738 -474.79484 -0.29450485 8.8489483 0.14615898 6 0.13767133 0.14112496 0 0
		14000 516.54246 -36.296516 -5.0012009 11.291243 0.36539744 15 0.15632744 0.15955377 0 0
		15000 307.09233 1951.9301 -14.820362 12.815375 0.65771539 27 0.15393544 0.15716192 0 0
		16000 198.31989 -559.48443 -30.459487 11.231925 0.87695385 36 0.1482565 0.15025652 0 0
		17000 246.99311 657.85683 -18.579206 11.53442 0.73079488 30 0.14143958 0.14375423 0 0
		18000 467.13468 167.03738 -1.0945268 5.569759 0.21923846 9 0.13847359 0.14098533 0 0
		19000 359.54027 -1413.5407 -12.156233 13.217895 0.5846359 24 0.15169146 0.15294205 0 0
		20000 227.79597 -1204.5652 -23.24144 10.637925 0.73079488 30 0.14917199 0.15022946 0 0
		Loop time of 20.153 on 1 procs for 20000 steps with 30 atoms

		Performance: 85.744 ns/day, 0.280 hours/ns, 992.408 timesteps/s
		99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 2.1985 \| 2.1985 \| 2.1985 \| 0.0 \| 7.11
		Bond \| 0.029596 \| 0.029596 \| 0.029596 \| 0.0 \| 0.10
		Kspace \| 0.23123 \| 0.23123 \| 0.23123 \| 0.0 \| 0.75
		Neigh \| 0.16141 \| 0.16141 \| 0.16141 \| 0.0 \| 0.52
		Comm \| 0.20628 \| 0.20628 \| 0.20628 \| 0.0 \| 0.67
		Output \| 0.00068831 \| 0.00068831 \| 0.00068831 \| 0.0 \| 0.00
		Modify \| 28.022 \| 28.022 \| 28.022 \| 0.0 \| 90.69
		Other \| \| 0.05058 \| \| \| 0.16

		Nlocal: 0 ave 0 max 0 min
		Pair \| 2.5352 \| 2.5352 \| 2.5352 \| 0.0 \| 12.58
		Bond \| 0.026112 \| 0.026112 \| 0.026112 \| 0.0 \| 0.13
		Kspace \| 0.25 \| 0.25 \| 0.25 \| 0.0 \| 1.24
		Neigh \| 0.10364 \| 0.10364 \| 0.10364 \| 0.0 \| 0.51
		Comm \| 0.22907 \| 0.22907 \| 0.22907 \| 0.0 \| 1.14
		Output \| 0.0013065 \| 0.0013065 \| 0.0013065 \| 0.0 \| 0.01
		Modify \| 16.957 \| 16.957 \| 16.957 \| 0.0 \| 84.14
		Other \| \| 0.05061 \| \| \| 0.25

		Nlocal: 30 ave 30 max 30 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 0 ave 0 max 0 min
		Nghost: 2310 ave 2310 max 2310 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 0 ave 0 max 0 min
		Neighs: 7736 ave 7736 max 7736 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 0
		Neighbor list builds = 40367
		Dangerous builds = 118
		Total # of neighbors = 7736
		Ave neighs/atom = 257.867
		Ave special neighs/atom = 2
		Neighbor list builds = 20349
		Dangerous builds = 0

		Total wall time: 0:00:30
		Total wall time: 0:00:20

examples/gcmc/log.24Mar17.gcmc.co2.g++.4→examples/gcmc/log.6Jul17.gcmc.co2.g++.4

+180 −0

Original line number	Diff line number	Diff line
		LAMMPS (17 Mar 2017)
		LAMMPS (6 Jul 2017)
		using 1 OpenMP thread(s) per MPI task
		# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
		# Rigid CO2 TraPPE model
		# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of
		@@ -80,11 +81,11 @@ fix_modify myrigidnvt dynamic/dof no
		# gcmc

		variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
		fix mygcmc all gcmc 100 100 100 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 100 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 100 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 100 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 100 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
		fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt

		# output

		@@ -106,7 +107,7 @@ WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
		estimated relative force accuracy = 0.0001
		KSpace vectors: actual max1d max3d = 16 2 62
		kxmax kymax kzmax = 2 2 2
		WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:439)
		WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445)
		0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
		0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
		WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
		@@ -122,58 +123,58 @@ Neighbor list info ...
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		Per MPI rank memory allocation (min/avg/max) = 15.4 \| 15.4 \| 15.4 Mbytes
		Per MPI rank memory allocation (min/avg/max) = 15.41 \| 15.41 \| 15.41 Mbytes
		Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc
		0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0
		WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
		1000 760.80877 -39.270882 -3.5239626 12.851016 0.29231795 12 0.24161633 0.22984103 0.71087092 0.85283311
		2000 308.0739 -255.061 -20.411926 14.386853 0.73079488 30 0.26075352 0.24898725 0.73128383 0.88590474
		3000 432.34358 -1361.3278 -12.644057 15.894387 0.5846359 24 0.21121583 0.21051229 0.70036003 0.86735027
		4000 631.524 -63.488785 -3.6517158 13.804656 0.36539744 15 0.22486443 0.22886173 0.72358173 0.87172606
		5000 730.61244 -1029.284 -6.2144028 19.600352 0.43847693 18 0.23017182 0.22740779 0.72281887 0.87820845
		6000 752.43412 503.4547 -3.7053679 16.447663 0.36539744 15 0.22943971 0.226183 0.71450085 0.87447436
		7000 660.68448 828.51735 -10.592278 21.006666 0.51155641 21 0.24702096 0.24218506 0.71815602 0.8740222
		8000 331.58822 -621.22187 -5.3705759 7.2482776 0.36539744 15 0.23211903 0.22906813 0.70281376 0.86269411
		9000 413.91538 869.51669 -11.28701 15.216905 0.5846359 24 0.23246466 0.22923961 0.70832684 0.86244176
		10000 242.20861 -808.23311 -5.4533937 5.2945044 0.36539744 15 0.22024676 0.22031775 0.70785097 0.85712561
		11000 348.20046 -372.16895 -3.4663358 7.6114092 0.36539744 15 0.2252033 0.22688969 0.71513402 0.86123263
		12000 251.99682 303.30092 -18.58289 11.768089 0.73079488 30 0.20916844 0.21068047 0.694787 0.84635875
		13000 306.83592 -1582.0137 -20.810287 14.329041 0.73079488 30 0.19494837 0.196527 0.67554784 0.83056119
		14000 476.57411 268.94927 -14.185859 19.888076 0.65771539 27 0.19779631 0.20016859 0.67957528 0.83375167
		15000 267.03534 730.71183 -9.3348616 9.8171066 0.5846359 24 0.19468305 0.19814971 0.68032974 0.83810439
		16000 639.83235 2190.3244 -9.6666503 26.701062 0.65771539 27 0.19520687 0.19848997 0.68514387 0.84100361
		17000 2237.1203 -222.59057 -0.18248834 4.4456205 0.073079488 3 0.20412446 0.20757814 0.69175318 0.8434939
		18000 754.44841 205.54694 -10.501943 27.736031 0.5846359 24 0.2129422 0.21508015 0.69665031 0.84758331
		19000 1610.1148 1293.6003 -0.20849836 3.1996309 0.073079488 3 0.22061668 0.22356929 0.69949369 0.84851405
		20000 231.61458 -39.696514 -4.6452226 5.0629266 0.36539744 15 0.21984893 0.22246517 0.69914635 0.85058457
		Loop time of 21.1019 on 4 procs for 20000 steps with 15 atoms

		Performance: 81.888 ns/day, 0.293 hours/ns, 947.781 timesteps/s
		98.9% CPU use with 4 MPI tasks x no OpenMP threads
		1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0
		2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0
		3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0
		4000 182.70803 -1059.2262 -43.044833 12.163134 1.0231128 42 0.16781689 0.16716177 0 0
		5000 234.00907 -1821.0444 -46.04795 15.578317 1.0231128 42 0.13498091 0.13704201 0 0
		6000 163.42759 -774.67294 -49.686261 11.691518 1.0961923 45 0.11401677 0.11296973 0 0
		7000 171.64616 -355.23516 -49.323434 12.27947 1.0961923 45 0.098302308 0.098552065 0 0
		8000 251.29791 -905.47863 -37.841209 15.480807 0.95003334 39 0.086856972 0.08638658 0 0
		9000 143.69498 -849.95393 -49.073188 10.279858 1.0961923 45 0.078261061 0.077955243 0 0
		10000 239.35727 -1158.1879 -43.562047 15.934355 1.0231128 42 0.070789792 0.070807529 0 0
		11000 169.51213 -1574.7885 -51.125228 12.126803 1.0961923 45 0.065008734 0.06498871 0 0
		12000 181.39739 160.11631 -46.850937 12.977068 1.0961923 45 0.059648717 0.059514803 0 0
		13000 164.14601 -1107.7629 -50.726722 11.742914 1.0961923 45 0.055207333 0.055097701 0 0
		14000 287.26285 418.51463 -41.664766 19.123497 1.0231128 42 0.051346789 0.051222285 0 0
		15000 256.94593 -532.36615 -41.651618 17.105257 1.0231128 42 0.047870301 0.047861685 0 0
		16000 166.92132 151.15933 -39.957018 11.11219 1.0231128 42 0.045205599 0.045042211 0 0
		17000 163.22452 -1299.8119 -42.677558 10.866089 1.0231128 42 0.043122086 0.042993687 0 0
		18000 158.01154 475.77329 -48.803162 11.304057 1.0961923 45 0.041016683 0.040647229 0 0
		19000 138.49297 -1585.1508 -47.517099 9.9077098 1.0961923 45 0.038929287 0.038436764 0 0
		20000 173.84439 -1362.6301 -53.002743 12.436731 1.0961923 45 0.036973919 0.036523816 0 0
		Loop time of 31.8386 on 4 procs for 20000 steps with 45 atoms

		Performance: 54.274 ns/day, 0.442 hours/ns, 628.168 timesteps/s
		98.5% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.31897 \| 0.41973 \| 0.49748 \| 10.1 \| 1.99
		Bond \| 0.014808 \| 0.015063 \| 0.015289 \| 0.2 \| 0.07
		Kspace \| 0.3813 \| 0.46228 \| 0.56585 \| 9.8 \| 2.19
		Neigh \| 0.049173 \| 0.050043 \| 0.050868 \| 0.3 \| 0.24
		Comm \| 0.9755 \| 0.99686 \| 1.0205 \| 1.9 \| 4.72
		Output \| 0.0014546 \| 0.0015051 \| 0.0016098 \| 0.2 \| 0.01
		Modify \| 19.043 \| 19.062 \| 19.085 \| 0.4 \| 90.33
		Other \| \| 0.09438 \| \| \| 0.45

		Nlocal: 3.75 ave 6 max 3 min
		Histogram: 3 0 0 0 0 0 0 0 0 1
		Nghost: 876.5 ave 937 max 818 min
		Histogram: 1 1 0 0 0 0 0 0 1 1
		Neighs: 490.5 ave 647 max 363 min
		Histogram: 1 0 1 0 0 1 0 0 0 1

		Total # of neighbors = 1962
		Ave neighs/atom = 130.8
		Pair \| 1.1546 \| 1.6687 \| 2.1338 \| 29.5 \| 5.24
		Bond \| 0.019769 \| 0.020369 \| 0.02132 \| 0.4 \| 0.06
		Kspace \| 0.53392 \| 0.99911 \| 1.5116 \| 37.8 \| 3.14
		Neigh \| 0.06737 \| 0.067842 \| 0.068412 \| 0.2 \| 0.21
		Comm \| 1.9408 \| 1.9582 \| 1.9733 \| 1.1 \| 6.15
		Output \| 0.0019503 \| 0.0020472 \| 0.0022476 \| 0.3 \| 0.01
		Modify \| 26.974 \| 26.99 \| 27.001 \| 0.2 \| 84.77
		Other \| \| 0.1322 \| \| \| 0.42

		Nlocal: 11.25 ave 14 max 8 min
		Histogram: 1 0 0 0 0 1 1 0 0 1
		Nghost: 2639.75 ave 2656 max 2617 min
		Histogram: 1 0 0 0 0 0 2 0 0 1
		Neighs: 4320 ave 5824 max 2201 min
		Histogram: 1 0 0 0 0 0 1 1 0 1

		Total # of neighbors = 17280
		Ave neighs/atom = 384
		Ave special neighs/atom = 2
		Neighbor list builds = 40070
		Dangerous builds = 115
		Neighbor list builds = 20394
		Dangerous builds = 0

		Total wall time: 0:00:21
		Total wall time: 0:00:31

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