new example scripts for fix gcmc (dde94c28) · Commits · 郑智淋 / lammps

examples/gcmc/in.gcmc.co2

+10 −1

Original line number	Diff line number	Diff line
		@@ -67,6 +67,15 @@ 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 &
		co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt

		# atom counts

		variable carbon atom "type==1"
		variable oxygen atom "type==2"
		group carbon dynamic all var carbon
		group oxygen dynamic all var oxygen
		variable nC equal count(carbon)
		variable nO equal count(oxygen)

		# output

		variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
		@@ -74,7 +83,7 @@ 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_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
		thermo 1000

		# run

examples/gcmc/in.gcmc.h2o

+10 −1

Original line number	Diff line number	Diff line
		@@ -72,6 +72,15 @@ 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

		# atom counts

		variable oxygen atom "type==1"
		variable hydrogen atom "type==2"
		group oxygen dynamic all var oxygen
		group hydrogen dynamic all var hydrogen
		variable nO equal count(oxygen)
		variable nH equal count(hydrogen)

		# output

		variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
		@@ -79,7 +88,7 @@ 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_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
		thermo 1000

		# run

examples/gcmc/in.gcmc.lj

+9 −2

Original line number	Diff line number	Diff line
		@@ -33,6 +33,12 @@ mass * 1.0

		fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp}

		# atom count

		variable type1 atom "type==1"
		group type1 dynamic all var type1
		variable n1 equal count(type1)

		# averaging

		variable rho equal density
		@@ -40,10 +46,11 @@ variable p equal press
		variable nugget equal 1.0e-8
		variable lambda equal 1.0
		variable muex equal ${mu}-${temp}ln(density${lambda}+${nugget})
		fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat
		fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
		variable rhoav equal f_ave[1]
		variable pav equal f_ave[2]
		variable muexav equal f_ave[3]
		variable n1av equal f_ave[4]

		# output

		@@ -51,7 +58,7 @@ variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
		variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
		variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
		compute_modify thermo_temp dynamic yes
		thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav
		thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
		thermo 1000

		# run

examples/gcmc/log.6Jul17.gcmc.co2.g++.1

+58 −45

Original line number	Diff line number	Diff line
		LAMMPS (6 Jul 2017)
		LAMMPS (22 Sep 2017)
		OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
		using 1 OpenMP thread(s) per MPI task
		# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
		# Rigid CO2 TraPPE model
		@@ -46,6 +47,7 @@ Read molecule co2mol:
		0 impropers with 0 types
		create_atoms 0 box mol co2mol 464563 units box
		Created 24 atoms
		Time spent = 0.00136113 secs

		# rigid CO2 TraPPE model

		@@ -87,6 +89,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
		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

		# atom counts

		variable carbon atom "type==1"
		variable oxygen atom "type==2"
		group carbon dynamic all var carbon
		dynamic group carbon defined
		group oxygen dynamic all var oxygen
		dynamic group oxygen defined
		variable nC equal count(carbon)
		variable nO equal count(oxygen)

		# output

		variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
		@@ -94,7 +107,7 @@ 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_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
		thermo 1000

		# run
		@@ -110,7 +123,7 @@ WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
		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)
		WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:476)
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		@@ -124,57 +137,57 @@ Neighbor list info ...
		stencil: half/bin/3d/newton
		bin: standard
		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
		Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
		0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 8 16
		WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
		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
		1000 420.43475 1722.4052 -9.6956122 15.456579 0.5846359 24 0.20879341 0.20713005 0 0 8 16
		2000 302.29516 -547.83642 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0 10 20
		3000 316.6934 -1080.2673 -8.2218902 10.069364 0.51155641 21 0.13544917 0.13720634 0 0 7 14
		4000 246.81614 -679.83628 -14.57724 10.299968 0.65771539 27 0.1568939 0.15860229 0 0 9 18
		5000 260.23291 -896.27949 -16.097524 10.859868 0.65771539 27 0.13138744 0.13547049 0 0 9 18
		6000 291.64889 -1524.1007 -22.306243 13.619816 0.73079488 30 0.12615476 0.12717694 0 0 10 20
		7000 235.90417 -565.40879 -27.600934 13.360525 0.87695385 36 0.119703 0.12145398 0 0 12 24
		8000 483.381 2017.6258 -7.1315833 15.369247 0.51155641 21 0.10942279 0.11082908 0 0 7 14
		9000 468.87446 -285.22545 -0.22330095 0.93175047 0.073079488 3 0.13029748 0.13349433 0 0 1 2
		10000 245.34708 -254.65444 -16.192443 11.457551 0.73079488 30 0.15023549 0.15176828 0 0 10 20
		11000 233.27704 523.81197 -24.29051 12.052812 0.80387436 33 0.1438083 0.14547187 0 0 11 22
		12000 230.75966 -2161.9134 -23.812352 11.922746 0.80387436 33 0.1338274 0.13534617 0 0 11 22
		13000 216.09982 -930.72014 -23.138263 11.16531 0.80387436 33 0.12480714 0.12612138 0 0 11 22
		14000 343.12403 -327.36241 -16.995149 16.023672 0.73079488 30 0.12006081 0.12108416 0 0 10 20
		15000 369.60805 581.40471 -11.495738 13.588021 0.5846359 24 0.11372814 0.11534691 0 0 8 16
		16000 221.23125 -918.58249 -30.702491 12.529519 0.87695385 36 0.11489536 0.11560548 0 0 12 24
		17000 301.82269 -450.56586 -14.373996 12.595466 0.65771539 27 0.11226626 0.11350321 0 0 9 18
		18000 1065.1385 474.31881 -0.45476519 7.4082761 0.14615898 6 0.11419593 0.11580815 0 0 2 4
		19000 217.29422 -1111.0114 -12.048289 7.988458 0.5846359 24 0.12564213 0.1261457 0 0 8 16
		20000 353.35515 465.29269 -6.8428553 9.4795613 0.43847693 18 0.12529827 0.12590018 0 0 6 12
		Loop time of 14.604 on 1 procs for 20000 steps with 18 atoms

		Performance: 118.323 ns/day, 0.203 hours/ns, 1369.484 timesteps/s
		99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 2.5352 \| 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
		Pair \| 1.8966 \| 1.8966 \| 1.8966 \| 0.0 \| 12.99
		Bond \| 0.019538 \| 0.019538 \| 0.019538 \| 0.0 \| 0.13
		Kspace \| 0.14784 \| 0.14784 \| 0.14784 \| 0.0 \| 1.01
		Neigh \| 0.070002 \| 0.070002 \| 0.070002 \| 0.0 \| 0.48
		Comm \| 0.15055 \| 0.15055 \| 0.15055 \| 0.0 \| 1.03
		Output \| 0.0017672 \| 0.0017672 \| 0.0017672 \| 0.0 \| 0.01
		Modify \| 12.287 \| 12.287 \| 12.287 \| 0.0 \| 84.13
		Other \| \| 0.03089 \| \| \| 0.21

		Nlocal: 18 ave 18 max 18 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 2310 ave 2310 max 2310 min
		Nghost: 1335 ave 1335 max 1335 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 7736 ave 7736 max 7736 min
		Neighs: 2797 ave 2797 max 2797 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 7736
		Ave neighs/atom = 257.867
		Total # of neighbors = 2797
		Ave neighs/atom = 155.389
		Ave special neighs/atom = 2
		Neighbor list builds = 20349
		Neighbor list builds = 20401
		Dangerous builds = 0

		Total wall time: 0:00:20
		Total wall time: 0:00:14

examples/gcmc/log.6Jul17.gcmc.co2.g++.4

+62 −49

Original line number	Diff line number	Diff line
		LAMMPS (6 Jul 2017)
		LAMMPS (22 Sep 2017)
		OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
		using 1 OpenMP thread(s) per MPI task
		# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
		# Rigid CO2 TraPPE model
		@@ -46,6 +47,7 @@ Read molecule co2mol:
		0 impropers with 0 types
		create_atoms 0 box mol co2mol 464563 units box
		Created 24 atoms
		Time spent = 0.00223303 secs

		# rigid CO2 TraPPE model

		@@ -87,6 +89,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
		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

		# atom counts

		variable carbon atom "type==1"
		variable oxygen atom "type==2"
		group carbon dynamic all var carbon
		dynamic group carbon defined
		group oxygen dynamic all var oxygen
		dynamic group oxygen defined
		variable nC equal count(carbon)
		variable nO equal count(oxygen)

		# output

		variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
		@@ -94,7 +107,7 @@ 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_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
		thermo 1000

		# run
		@@ -110,7 +123,7 @@ WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
		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)
		WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:476)
		Neighbor list info ...
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		@@ -124,57 +137,57 @@ Neighbor list info ...
		stencil: half/bin/3d/newton
		bin: standard
		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
		Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
		0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0 8 16
		WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
		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
		1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0 5 10
		2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0 3 6
		3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0 13 26
		4000 182.70803 -1059.2265 -43.04484 12.163134 1.0231128 42 0.16781689 0.16716177 0 0 14 28
		5000 234.00901 -1821.0459 -46.047939 15.578313 1.0231128 42 0.13498091 0.13704201 0 0 14 28
		6000 163.42358 -774.64962 -49.686149 11.691232 1.0961923 45 0.11401677 0.11296973 0 0 15 30
		7000 171.36765 -359.28792 -49.34022 12.259546 1.0961923 45 0.098302308 0.098552065 0 0 15 30
		8000 215.2905 -905.73479 -38.206404 13.262629 0.95003334 39 0.086608098 0.086135456 0 0 13 26
		9000 185.19905 -2320.8255 -52.964346 13.249037 1.0961923 45 0.077379246 0.077059206 0 0 15 30
		10000 241.5783 -1410.8134 -51.37248 17.282377 1.0961923 45 0.069600048 0.069395413 0 0 15 30
		11000 153.38332 -2647.9572 -53.967244 10.972957 1.0961923 45 0.063207938 0.06315287 0 0 15 30
		12000 188.93059 -1639.9304 -52.218219 13.515989 1.0961923 45 0.05816163 0.058001715 0 0 15 30
		13000 243.39974 -1127.2881 -44.54519 16.203468 1.0231128 42 0.053682268 0.053700858 0 0 14 28
		14000 200.88474 -272.11992 -41.725507 13.373183 1.0231128 42 0.050212054 0.050071222 0 0 14 28
		15000 204.6505 -1616.9057 -44.631997 13.623875 1.0231128 42 0.046944632 0.046920585 0 0 14 28
		16000 169.22546 105.40991 -42.46103 11.26558 1.0231128 42 0.044460451 0.044287314 0 0 14 28
		17000 163.55389 -783.34837 -36.841459 10.075477 0.95003334 39 0.042304052 0.042283048 0 0 13 26
		18000 499.48334 -503.24838 -8.94456 15.881226 0.51155641 21 0.04035334 0.040870565 0 0 7 14
		19000 658.81004 391.68747 -2.6979013 11.12813 0.29231795 12 0.055391781 0.056188676 0 0 4 8
		20000 489.87356 -122.40743 -13.636951 18.00938 0.5846359 24 0.061378424 0.061821941 0 0 8 16
		Loop time of 17.1274 on 4 procs for 20000 steps with 24 atoms

		Performance: 100.891 ns/day, 0.238 hours/ns, 1167.718 timesteps/s
		99.7% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		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
		Pair \| 0.81646 \| 1.1504 \| 1.4937 \| 23.0 \| 6.72
		Bond \| 0.011878 \| 0.012255 \| 0.013296 \| 0.5 \| 0.07
		Kspace \| 0.23802 \| 0.58086 \| 0.91304 \| 32.3 \| 3.39
		Neigh \| 0.04321 \| 0.043291 \| 0.043372 \| 0.0 \| 0.25
		Comm \| 0.90855 \| 0.90959 \| 0.91112 \| 0.1 \| 5.31
		Output \| 0.0011697 \| 0.0012506 \| 0.001482 \| 0.4 \| 0.01
		Modify \| 14.362 \| 14.365 \| 14.367 \| 0.1 \| 83.87
		Other \| \| 0.06436 \| \| \| 0.38

		Nlocal: 6 ave 8 max 4 min
		Histogram: 1 0 1 0 0 0 0 1 0 1
		Nghost: 1465.25 ave 1556 max 1376 min
		Histogram: 1 0 1 0 0 0 0 1 0 1
		Neighs: 1243.5 ave 1726 max 748 min
		Histogram: 1 0 0 1 0 0 1 0 0 1

		Total # of neighbors = 4974
		Ave neighs/atom = 207.25
		Ave special neighs/atom = 2
		Neighbor list builds = 20394
		Neighbor list builds = 20375
		Dangerous builds = 0

		Total wall time: 0:00:31
		Total wall time: 0:00:17

Admin message