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fix up some EFF inputs and create conventional log files

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This commit is contained in:
Axel Kohlmeyer
2024-08-12 21:51:59 -04:00
parent 2115ac8971
commit 633ff19ab9
15 changed files with 85995 additions and 69 deletions
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6
examples/PACKAGES/eff/CH4/in.ch4.dynamics
View File

@ -16,7 +16,7 @@ comm_modify vel yes
# Minimize
min_style cg
compute 1 all property/atom spin eradius
dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
#dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
min_modify line quadratic dmax 0.1
minimize 0 1.0e-6 1000 10000
@ -34,7 +34,7 @@ timestep 0.005
fix 1 all nve/eff
# the custom dump includes the radii
dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
dump 3 all xyz 1000 ${sname}.nve.xyz
#dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
#dump 3 all xyz 1000 ${sname}.nve.xyz
run 100000

2
examples/PACKAGES/eff/CH4/in.ch4.min
View File

@ -26,6 +26,6 @@ thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres
min_style cg
compute 1 all property/atom spin eradius erforce
dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
minimize 0 1e-6 2000 4000

6
examples/PACKAGES/eff/CH4/in.ch4_ionized.dynamics
View File

@ -8,7 +8,7 @@ atom_style electron
read_data data.${sname}
pair_style eff/cut 5000.0 0 0
pair_style eff/cut 5000.0
pair_coeff * *
comm_modify vel yes
@ -32,8 +32,8 @@ fix 1 all nvt/eff temp 300.0 300.0 0.1
# the custom dump includes the radii
compute 1 all property/atom spin eradius
dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
dump 2 all xyz 100 ${sname}.nvt.xyz
#dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
#dump 2 all xyz 100 ${sname}.nvt.xyz
run 1000000

266
examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.1 Normal file
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@ -0,0 +1,266 @@
LAMMPS (27 Jun 2024)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
variable sname index ch4
units electron
newton on
boundary f f f
atom_style electron
read_data data.${sname}
read_data data.ch4
Reading data file ...
orthogonal box = (-500 -500 -500) to (500 500 500)
1 by 1 by 1 MPI processor grid
reading atoms ...
15 atoms
read_data CPU = 0.000 seconds
pair_style eff/cut 100.0
pair_coeff * *
comm_modify vel yes
# Minimize
min_style cg
compute 1 all property/atom spin eradius
dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
dump 1 all custom 1 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z
min_modify line quadratic dmax 0.1
minimize 0 1.0e-6 1000 10000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
@Article{Jaramillo-Botero11,
author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},
title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments},
journal = {J.~Comp.\ Chem.},
year = 2011,
volume = 32,
number = 3,
pages = {497--512}
}
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
@Article{Gissinger24,
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
journal = {J. Phys. Chem. B},
year = 2024,
volume = 128,
number = 13,
pages = {3282–-3297}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 102
ghost atom cutoff = 102
binsize = 51, bins = 20 20 20
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eff/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.405 | 5.405 | 5.405 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -27.314082 0 -27.314082 -56588.53
1000 0 -34.07448 0 -34.07448 1.3464499
Loop time of 0.0308104 on 1 procs for 1000 steps with 15 atoms
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-27.3140820331247 -34.0744796893375 -34.0744796893447
Force two-norm initial, final = 10.728716 0.00017815706
Force max component initial, final = 6.1727999 8.2675815e-05
Final line search alpha, max atom move = 1 8.2675815e-05
Iterations, force evaluations = 1000 1943
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.012522 | 0.012522 | 0.012522 | 0.0 | 40.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00012209 | 0.00012209 | 0.00012209 | 0.0 | 0.40
Output | 0.016563 | 0.016563 | 0.016563 | 0.0 | 53.76
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.001604 | | | 5.20
Nlocal: 15 ave 15 max 15 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 105
Ave neighs/atom = 7
Neighbor list builds = 0
Dangerous builds = 0
# Dynamics
compute effTemp all temp/eff
thermo 1000
thermo_style custom step pe temp press
thermo_modify temp effTemp
velocity all create 300.0 4928459 dist gaussian rot yes mom yes
timestep 0.005
fix 1 all nve/eff
# the custom dump includes the radii
dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
dump 2 all custom 1000 ch4.nve.lammpstrj id type q c_1[1] c_1[2] x y z
dump 3 all xyz 1000 ${sname}.nve.xyz
dump 3 all xyz 1000 ch4.nve.xyz
run 100000
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes
Step PotEng Temp Press
1000 -34.07448 1050 392.66426
2000 -34.065618 583.71716 -618.55027
3000 -34.063563 475.54605 661.95076
4000 -34.06119 350.76183 -449.64687
5000 -34.0652 561.71223 -131.2575
6000 -34.065798 593.21728 754.38406
7000 -34.067408 677.86019 -409.21139
8000 -34.065663 586.03411 446.32573
9000 -34.06294 442.71136 414.41408
10000 -34.060101 293.33406 -1203.0131
11000 -34.064946 548.39598 345.29601
12000 -34.067323 673.49043 444.55927
13000 -34.063275 460.43973 -854.83884
14000 -34.064666 533.57265 1542.0127
15000 -34.063343 463.97449 -778.73252
16000 -34.064462 522.77625 -1.5339614
17000 -34.061203 351.37068 -148.19163
18000 -34.066534 631.87837 -237.0746
19000 -34.065169 560.16772 1360.7348
20000 -34.063042 448.13104 -664.72128
21000 -34.060696 324.68723 -167.83333
22000 -34.065376 570.90279 -831.73853
23000 -34.063127 452.61143 766.59984
24000 -34.064572 528.62282 -107.80755
25000 -34.06584 595.42175 610.33075
26000 -34.066886 650.43579 -894.20521
27000 -34.062035 395.20224 1754.7666
28000 -34.060696 324.66878 -2622.013
29000 -34.066777 644.66282 1551.3147
30000 -34.066421 625.94614 -507.44173
31000 -34.066163 612.36658 610.11907
32000 -34.063109 451.70185 -47.463209
33000 -34.062833 437.16794 -607.25848
34000 -34.061657 375.30056 -158.28097
35000 -34.064937 547.86519 272.75585
36000 -34.067509 683.23088 359.91072
37000 -34.067582 686.96461 -384.97405
38000 -34.063213 457.13191 411.86349
39000 -34.06272 431.13187 -594.23723
40000 -34.062286 408.41212 456.09079
41000 -34.064078 502.64096 -1149.8496
42000 -34.066408 625.33334 1403.4937
43000 -34.065948 601.03876 -773.40678
44000 -34.064113 504.49498 179.93456
45000 -34.060573 318.11433 223.38679
46000 -34.063614 478.24588 -409.99081
47000 -34.064814 541.38544 614.25246
48000 -34.065602 582.87984 -743.92184
49000 -34.063923 494.52673 474.88127
50000 -34.064616 530.94533 288.81199
51000 -34.062038 395.2991 -480.07513
52000 -34.06497 549.5123 -305.53764
53000 -34.065578 581.59919 964.80956
54000 -34.06766 691.12707 -437.99603
55000 -34.064707 535.85658 1058.6734
56000 -34.062481 418.58003 -1011.5341
57000 -34.064997 551.06731 -32.91724
58000 -34.064281 513.25358 374.91628
59000 -34.066177 613.1188 -464.85124
60000 -34.064718 536.29803 1011.6698
61000 -34.065746 590.46955 -1057.9241
62000 -34.063253 459.23293 1526.2698
63000 -34.062261 407.08636 -1743.6652
64000 -34.063835 489.88286 761.60266
65000 -34.069569 791.614 323.26812
66000 -34.065557 580.45685 874.52459
67000 -34.064917 546.77223 -1349.3606
68000 -34.062963 443.96697 1178.4319
69000 -34.063063 449.26418 -1660.686
70000 -34.063597 477.39716 1323.13
71000 -34.065424 573.47914 -131.55428
72000 -34.065211 562.31067 -415.56361
73000 -34.06339 466.38097 724.92885
74000 -34.062286 408.34027 -1094.3845
75000 -34.065545 579.79767 587.58121
76000 -34.066774 644.61685 -357.22241
77000 -34.064479 523.74831 1545.6628
78000 -34.065506 577.88405 -1013.2409
79000 -34.062874 439.24856 240.66725
80000 -34.06306 449.09678 -799.14252
81000 -34.063338 463.66067 1528.3351
82000 -34.066812 646.52985 -1351.1758
83000 -34.064724 536.65114 1338.595
84000 -34.063774 486.67172 -876.0475
85000 -34.06156 370.19256 617.89915
86000 -34.063628 478.95398 -134.40164
87000 -34.065141 558.60424 -758.03942
88000 -34.066732 642.27865 1159.5992
89000 -34.067349 674.83453 -301.45201
90000 -34.063623 478.69626 386.87752
91000 -34.061885 387.30728 -774.32296
92000 -34.061363 359.77745 500.06117
93000 -34.065724 589.32209 -469.10399
94000 -34.065006 551.42796 818.92294
95000 -34.06541 572.75191 -677.20865
96000 -34.062331 410.64868 1383.8935
97000 -34.061499 366.95753 -1715.2058
98000 -34.061153 348.68703 353.63545
99000 -34.066217 615.27816 193.79593
100000 -34.067739 695.36238 205.35389
101000 -34.067314 672.94727 929.41223
Loop time of 2.23163 on 1 procs for 100000 steps with 15 atoms
Performance: 19358038.198 fs/day, 0.000 hours/fs, 44810.274 timesteps/s, 672.154 katom-step/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.59187 | 0.59187 | 0.59187 | 0.0 | 26.52
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0061524 | 0.0061524 | 0.0061524 | 0.0 | 0.28
Output | 1.5983 | 1.5983 | 1.5983 | 0.0 | 71.62
Modify | 0.017759 | 0.017759 | 0.017759 | 0.0 | 0.80
Other | | 0.01755 | | | 0.79
Nlocal: 15 ave 15 max 15 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 105
Ave neighs/atom = 7
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:02

266
examples/PACKAGES/eff/CH4/log.12Aug24.ch4.dynamics.g++.4 Normal file
View File

@ -0,0 +1,266 @@
LAMMPS (27 Jun 2024)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
variable sname index ch4
units electron
newton on
boundary f f f
atom_style electron
read_data data.${sname}
read_data data.ch4
Reading data file ...
orthogonal box = (-500 -500 -500) to (500 500 500)
1 by 2 by 2 MPI processor grid
reading atoms ...
15 atoms
read_data CPU = 0.000 seconds
pair_style eff/cut 100.0
pair_coeff * *
comm_modify vel yes
# Minimize
min_style cg
compute 1 all property/atom spin eradius
dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
dump 1 all custom 1 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z
min_modify line quadratic dmax 0.1
minimize 0 1.0e-6 1000 10000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
@Article{Jaramillo-Botero11,
author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},
title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments},
journal = {J.~Comp.\ Chem.},
year = 2011,
volume = 32,
number = 3,
pages = {497--512}
}
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
@Article{Gissinger24,
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
journal = {J. Phys. Chem. B},
year = 2024,
volume = 128,
number = 13,
pages = {3282–-3297}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 102
ghost atom cutoff = 102
binsize = 51, bins = 20 20 20
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eff/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -27.314082 0 -27.314082 -56588.53
1000 0 -34.07448 0 -34.07448 0.39495391
Loop time of 0.0230482 on 4 procs for 1000 steps with 15 atoms
97.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-27.3140820331249 -34.0744796901924 -34.0744796901707
Force two-norm initial, final = 10.728716 0.00024139276
Force max component initial, final = 6.1727999 0.00017091779
Final line search alpha, max atom move = 1 0.00017091779
Iterations, force evaluations = 1000 1946
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0015331 | 0.0032095 | 0.0046681 | 2.0 | 13.93
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0037211 | 0.0053887 | 0.0069902 | 1.6 | 23.38
Output | 0.0062087 | 0.0079064 | 0.011172 | 2.2 | 34.30
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.006544 | | | 28.39
Nlocal: 3.75 ave 6 max 3 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 11.25 ave 12 max 9 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 26.25 ave 39 max 12 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 105
Ave neighs/atom = 7
Neighbor list builds = 0
Dangerous builds = 0
# Dynamics
compute effTemp all temp/eff
thermo 1000
thermo_style custom step pe temp press
thermo_modify temp effTemp
velocity all create 300.0 4928459 dist gaussian rot yes mom yes
timestep 0.005
fix 1 all nve/eff
# the custom dump includes the radii
dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z
dump 2 all custom 1000 ch4.nve.lammpstrj id type q c_1[1] c_1[2] x y z
dump 3 all xyz 1000 ${sname}.nve.xyz
dump 3 all xyz 1000 ch4.nve.xyz
run 100000
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes
Step PotEng Temp Press
1000 -34.07448 1050 391.71277
2000 -34.065618 583.70724 -617.78946
3000 -34.063563 475.53779 661.75865
4000 -34.06119 350.74901 -449.8917
5000 -34.065201 561.76559 -130.73147
6000 -34.065798 593.21893 753.94281
7000 -34.067408 677.86552 -409.14034
8000 -34.065662 586.02658 446.74947
9000 -34.062939 442.6953 413.93386
10000 -34.060101 293.35262 -1202.4169
11000 -34.064946 548.37877 344.89658
12000 -34.067324 673.52389 444.40605
13000 -34.063275 460.44923 -854.41022
14000 -34.064667 533.59655 1541.2922
15000 -34.063344 464.01572 -777.83895
16000 -34.064461 522.76554 -2.2050586
17000 -34.061202 351.31261 -148.09486
18000 -34.066534 631.89021 -236.72076
19000 -34.065169 560.16576 1359.8928
20000 -34.063042 448.14707 -663.76152
21000 -34.060695 324.66945 -168.3252
22000 -34.065376 570.90677 -831.8481
23000 -34.063127 452.62391 767.31463
24000 -34.064572 528.62018 -108.63204
25000 -34.06584 595.41818 610.87995
26000 -34.066885 650.4263 -894.11862
27000 -34.062035 395.1876 1754.1737
28000 -34.060697 324.71187 -2621.333
29000 -34.066777 644.68166 1550.7046
30000 -34.066421 625.9368 -507.12512
31000 -34.066163 612.3605 610.12993
32000 -34.063108 451.66459 -48.049967
33000 -34.062834 437.21062 -606.58502
34000 -34.061656 375.26971 -158.76936
35000 -34.064938 547.90576 273.26572
36000 -34.067508 683.20936 360.05973
37000 -34.067582 686.96938 -385.62265
38000 -34.063213 457.13708 412.74004
39000 -34.06272 431.16474 -595.05437
40000 -34.062285 408.38247 456.29631
41000 -34.064078 502.65934 -1149.196
42000 -34.066408 625.33356 1402.5676
43000 -34.065948 601.04311 -772.96544
44000 -34.064113 504.47553 179.83988
45000 -34.060572 318.08821 222.85125
46000 -34.063614 478.25613 -409.06152
47000 -34.064813 541.37361 613.37159
48000 -34.065602 582.88704 -743.72019
49000 -34.063922 494.52189 475.22811
50000 -34.064616 530.95516 288.46302
51000 -34.062038 395.30091 -479.68548
52000 -34.06497 549.50477 -305.82851
53000 -34.065577 581.56927 964.95886
54000 -34.06766 691.14533 -437.95563
55000 -34.064707 535.85441 1058.0886
56000 -34.062481 418.62259 -1010.5517
57000 -34.064996 551.02074 -33.54291
58000 -34.064281 513.27818 375.07194
59000 -34.066177 613.11494 -464.71576
60000 -34.064718 536.306 1010.9545
61000 -34.065746 590.47317 -1056.9192
62000 -34.063252 459.22005 1525.6789
63000 -34.06226 407.05859 -1743.9974
64000 -34.063836 489.91026 762.61836
65000 -34.069569 791.63831 322.35333
66000 -34.065557 580.46799 875.11714
67000 -34.064916 546.74052 -1349.5741
68000 -34.062962 443.93438 1178.1978
69000 -34.063064 449.3052 -1659.8695
70000 -34.063596 477.36452 1322.0559
71000 -34.065424 573.49586 -131.11749
72000 -34.06521 562.24612 -415.25895
73000 -34.06339 466.38351 724.08642
74000 -34.062286 408.37673 -1093.6751
75000 -34.065545 579.81257 586.8907
76000 -34.066774 644.62609 -356.7044
77000 -34.064479 523.75235 1545.8498
78000 -34.065506 577.88123 -1014.0878
79000 -34.062875 439.30997 241.55748
80000 -34.06306 449.06553 -799.58139
81000 -34.063338 463.64261 1528.4412
82000 -34.066812 646.55603 -1350.9377
83000 -34.064724 536.63793 1338.2148
84000 -34.063774 486.717 -875.60363
85000 -34.06156 370.19433 617.85579
86000 -34.063628 478.9961 -135.13703
87000 -34.065141 558.62541 -756.91518
88000 -34.066732 642.27743 1158.5797
89000 -34.067351 674.92164 -300.79164
90000 -34.063624 478.70378 386.44004
91000 -34.061884 387.27577 -774.22945
92000 -34.061364 359.79856 500.36442
93000 -34.065723 589.31234 -469.57015
94000 -34.065006 551.46665 819.01826
95000 -34.065409 572.7351 -676.74519
96000 -34.06233 410.60509 1382.9732
97000 -34.0615 366.99019 -1714.2302
98000 -34.061152 348.67783 352.89211
99000 -34.066217 615.29222 193.8722
100000 -34.067739 695.32836 206.03841
101000 -34.067313 672.90918 928.0541
Loop time of 1.62544 on 4 procs for 100000 steps with 15 atoms
Performance: 26577371.575 fs/day, 0.000 hours/fs, 61521.693 timesteps/s, 922.825 katom-step/s
93.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.066581 | 0.15332 | 0.25928 | 21.7 | 9.43
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.18521 | 0.29733 | 0.3879 | 16.1 | 18.29
Output | 0.66513 | 0.81838 | 1.1333 | 20.4 | 50.35
Modify | 0.01285 | 0.014237 | 0.016092 | 1.0 | 0.88
Other | | 0.3422 | | | 21.05
Nlocal: 3.75 ave 5 max 3 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Nghost: 11.25 ave 12 max 10 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs: 26.25 ave 47 max 10 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 105
Ave neighs/atom = 7
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01

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9
examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6
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@ -4,7 +4,6 @@
# General parameters
variable sname index Si2H6
log ${sname}.log
units electron
newton on
@ -39,12 +38,12 @@ thermo_modify temp effTemp press effPress
# Minimization
min_style cg
dump 1 all xyz 2 ${sname}.min.xyz
#dump 1 all xyz 2 ${sname}.min.xyz
compute 1 all property/atom spin eradius erforce
dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
min_modify line quadratic
minimize 0 1.0e-5 1000 10000
undump 1
undump 2
#undump 1
#undump 2

13
examples/PACKAGES/eff/ECP/Si2H6/in.Si2H6.ang
View File

@ -4,7 +4,6 @@
# General parameters
variable sname index Si2H6.ang
log ${sname}.log
units real
newton on
@ -14,7 +13,7 @@ atom_style electron
read_data data.${sname}
pair_style eff/cut 529.177249
pair_style eff/cut 529.177249 ecp 1 Si
pair_coeff * *
compute energies all pair eff/cut
@ -39,21 +38,21 @@ thermo_modify temp effTemp press effPress
# Minimization
min_style cg
dump 1 all xyz 10 ${sname}.min.xyz
#dump 1 all xyz 10 ${sname}.min.xyz
compute 1 all property/atom spin eradius erforce
dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
#dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
min_modify line quadratic
minimize 0 1.0e-6 2000 10000
undump 1
undump 2
#undump 1
#undump 2
# Equilibrate at 300K
velocity all create 300.0 4928459 rot yes mom yes dist gaussian
timestep 0.001
dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
#dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
#fix 0 all langevin/eff 300.0 300.0 0.1
fix 1 all nvt/eff temp 300.0 300.0 0.1

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@ -0,0 +1,185 @@
LAMMPS (27 Jun 2024)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Created 2011-01-07
# General parameters
variable sname index Si2H6
units electron
newton on
boundary f f f
atom_style electron
read_data data.${sname}
read_data data.Si2H6
Reading data file ...
orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000)
1 by 1 by 1 MPI processor grid
reading atoms ...
22 atoms
read_data CPU = 0.000 seconds
pair_style eff/cut 1000.0 ecp 1 Si
pair_coeff * *
compute energies all pair eff/cut
variable eke equal c_energies[1]
variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
compute effTemp all temp/eff
compute effPress all pressure effTemp
thermo 2
thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
thermo_modify temp effTemp press effPress
# Minimization
min_style cg
#dump 1 all xyz 2 ${sname}.min.xyz
compute 1 all property/atom spin eradius erforce
#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
min_modify line quadratic
minimize 0 1.0e-5 1000 10000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
@Article{Jaramillo-Botero11,
author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},
title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments},
journal = {J.~Comp.\ Chem.},
year = 2011,
volume = 32,
number = 3,
pages = {497--512}
}
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
@Article{Gissinger24,
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
journal = {J. Phys. Chem. B},
year = 2024,
volume = 128,
number = 13,
pages = {3282–-3297}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1002
ghost atom cutoff = 1002
binsize = 501, bins = 4 4 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eff/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes
Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press
0 -8.5010994 -8.5010994 0 5.4885963 1.6463577 -15.636053 0 0 3948.0425 3948.0425
2 -8.67691 -8.67691 0 5.5258385 1.589403 -15.792152 0 0 3880.1721 3880.1721
4 -8.848848 -8.848848 0 5.5663359 1.5311327 -15.946317 0 0 3788.6697 3788.6697
6 -9.0177692 -9.0177692 0 5.6106795 1.4710658 -16.099514 0 0 3671.1737 3671.1737
8 -9.185303 -9.185303 0 5.6598348 1.4083124 -16.25345 0 0 3523.4287 3523.4287
10 -9.3547798 -9.3547798 0 5.7155927 1.3410774 -16.41145 0 0 3336.9891 3336.9891
12 -9.5342746 -9.5342746 0 5.7820671 1.2650232 -16.581365 0 0 3091.6153 3091.6153
14 -9.753773 -9.753773 0 5.8743943 1.1639 -16.792067 0 0 2711.1247 2711.1247
16 -10.097143 -10.097143 0 6.0386279 0.98467639 -17.120448 0 0 1912.0559 1912.0559
18 -10.206415 -10.206415 0 6.0972556 0.92111471 -17.224785 0 0 1604.9272 1604.9272
20 -10.28471 -10.28471 0 6.1543746 0.86786676 -17.306951 0 0 1325.3681 1325.3681
22 -10.343227 -10.343227 0 6.2122367 0.82042286 -17.375887 0 0 1062.6534 1062.6534
24 -10.386164 -10.386164 0 6.2699963 0.77763016 -17.43379 0 0 820.84479 820.84479
26 -10.416263 -10.416263 0 6.3255676 0.73934069 -17.481171 0 0 608.7375 608.7375
28 -10.436521 -10.436521 0 6.3761026 0.70612619 -17.51875 0 0 434.68899 434.68899
30 -10.450247 -10.450247 0 6.4147546 0.68147364 -17.546475 0 0 302.62232 302.62232
32 -10.456683 -10.456683 0 6.416721 0.67361461 -17.547019 0 0 223.07929 223.07929
34 -10.458069 -10.458069 0 6.3974543 0.66990042 -17.525424 0 0 164.78914 164.78914
36 -10.458558 -10.458558 0 6.3763802 0.66472241 -17.49966 0 0 100.618 100.618
38 -10.459231 -10.459231 0 6.3293189 0.66038284 -17.448933 0 0 -3.1075375 -3.1075375
40 -10.459346 -10.459346 0 6.3132377 0.65807627 -17.43066 0 0 -29.981737 -29.981737
42 -10.459366 -10.459366 0 6.3179452 0.65719131 -17.434503 0 0 -45.500522 -45.500522
44 -10.459413 -10.459413 0 6.2985544 0.66239121 -17.420359 0 0 14.638842 14.638842
46 -10.459499 -10.459499 0 6.3129457 0.65696218 -17.429407 0 0 -46.926115 -46.926115
48 -10.459522 -10.459522 0 6.3120038 0.65909539 -17.430621 0 0 -27.058486 -27.058486
50 -10.459532 -10.459532 0 6.3113769 0.65958039 -17.430489 0 0 -16.067028 -16.067028
52 -10.459536 -10.459536 0 6.3181474 0.65939215 -17.437076 0 0 -15.311526 -15.311526
54 -10.459539 -10.459539 0 6.3204818 0.66055005 -17.440571 0 0 -0.10049441 -0.10049441
56 -10.459539 -10.459539 0 6.320264 0.6605463 -17.440349 0 0 -0.12138433 -0.12138433
58 -10.459539 -10.459539 0 6.3204128 0.66045741 -17.440409 0 0 -1.2175181 -1.2175181
60 -10.459539 -10.459539 0 6.3201688 0.66048114 -17.440189 0 0 -0.80979907 -0.80979907
62 -10.459539 -10.459539 0 6.3201369 0.6605348 -17.440211 0 0 -0.85945578 -0.85945578
64 -10.459539 -10.459539 0 6.3201036 0.66047761 -17.44012 0 0 -0.95534716 -0.95534716
66 -10.459539 -10.459539 0 6.3201475 0.66049137 -17.440178 0 0 -0.89220676 -0.89220676
68 -10.459539 -10.459539 0 6.3201605 0.6605388 -17.440238 0 0 -0.44630696 -0.44630696
70 -10.459539 -10.459539 0 6.3202978 0.66049413 -17.440331 0 0 -0.72919073 -0.72919073
72 -10.459539 -10.459539 0 6.3202928 0.66056004 -17.440392 0 0 -0.049410442 -0.049410442
74 -10.459539 -10.459539 0 6.3204368 0.66055883 -17.440535 0 0 -0.025063323 -0.025063323
76 -10.459539 -10.459539 0 6.3204403 0.66054902 -17.440528 0 0 -0.010779864 -0.010779864
78 -10.459539 -10.459539 0 6.3203876 0.66056716 -17.440494 0 0 0.087251782 0.087251782
80 -10.459539 -10.459539 0 6.3203944 0.66054525 -17.440479 0 0 -0.13822668 -0.13822668
82 -10.459539 -10.459539 0 6.3203511 0.66055332 -17.440443 0 0 -0.043786214 -0.043786214
84 -10.459539 -10.459539 0 6.32037 0.66054938 -17.440458 0 0 -0.10833476 -0.10833476
86 -10.459539 -10.459539 0 6.3203586 0.66055472 -17.440452 0 0 -0.04772439 -0.04772439
88 -10.459539 -10.459539 0 6.3203709 0.66055294 -17.440463 0 0 -0.055815521 -0.055815521
Loop time of 0.00236996 on 1 procs for 88 steps with 22 atoms
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-8.50109938620961 -10.4595390706544 -10.459539070672
Force two-norm initial, final = 3.2945156 4.8001667e-06
Force max component initial, final = 1.8019385 2.1391495e-06
Final line search alpha, max atom move = 1 2.1391495e-06
Iterations, force evaluations = 88 127
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0019013 | 0.0019013 | 0.0019013 | 0.0 | 80.23
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 7.926e-06 | 7.926e-06 | 7.926e-06 | 0.0 | 0.33
Output | 0.00027587 | 0.00027587 | 0.00027587 | 0.0 | 11.64
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0001848 | | | 7.80
Nlocal: 22 ave 22 max 22 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 231 ave 231 max 231 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 231
Ave neighs/atom = 10.5
Neighbor list builds = 0
Dangerous builds = 0
#undump 1
#undump 2
Total wall time: 0:00:00

185
examples/PACKAGES/eff/ECP/Si2H6/log.12Aug24.Si2H6.g++.4 Normal file
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@ -0,0 +1,185 @@
LAMMPS (27 Jun 2024)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# Created 2011-01-07
# General parameters
variable sname index Si2H6
units electron
newton on
boundary f f f
atom_style electron
read_data data.${sname}
read_data data.Si2H6
Reading data file ...
orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000)
1 by 2 by 2 MPI processor grid
reading atoms ...
22 atoms
read_data CPU = 0.001 seconds
pair_style eff/cut 1000.0 ecp 1 Si
pair_coeff * *
compute energies all pair eff/cut
variable eke equal c_energies[1]
variable epauli equal c_energies[2]
variable estatics equal c_energies[3]
variable errestrain equal c_energies[4]
comm_modify vel yes
compute peratom all stress/atom NULL
compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
compute effTemp all temp/eff
compute effPress all pressure effTemp
thermo 2
thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
thermo_modify temp effTemp press effPress
# Minimization
min_style cg
#dump 1 all xyz 2 ${sname}.min.xyz
compute 1 all property/atom spin eradius erforce
#dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
min_modify line quadratic
minimize 0 1.0e-5 1000 10000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
@Article{Jaramillo-Botero11,
author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},
title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments},
journal = {J.~Comp.\ Chem.},
year = 2011,
volume = 32,
number = 3,
pages = {497--512}
}
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
@Article{Gissinger24,
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
journal = {J. Phys. Chem. B},
year = 2024,
volume = 128,
number = 13,
pages = {3282–-3297}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1002
ghost atom cutoff = 1002
binsize = 501, bins = 4 4 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eff/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes
Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press
0 -8.5010994 -8.5010994 0 5.4885963 1.6463577 -15.636053 0 0 3948.0425 3948.0425
2 -8.67691 -8.67691 0 5.5258385 1.589403 -15.792152 0 0 3880.1721 3880.1721
4 -8.848848 -8.848848 0 5.5663359 1.5311327 -15.946317 0 0 3788.6697 3788.6697
6 -9.0177692 -9.0177692 0 5.6106795 1.4710658 -16.099514 0 0 3671.1737 3671.1737
8 -9.185303 -9.185303 0 5.6598348 1.4083124 -16.25345 0 0 3523.4287 3523.4287
10 -9.3547798 -9.3547798 0 5.7155927 1.3410774 -16.41145 0 0 3336.9891 3336.9891
12 -9.5342746 -9.5342746 0 5.7820671 1.2650232 -16.581365 0 0 3091.6153 3091.6153
14 -9.753773 -9.753773 0 5.8743943 1.1639 -16.792067 0 0 2711.1247 2711.1247
16 -10.097143 -10.097143 0 6.0386279 0.98467639 -17.120448 0 0 1912.0559 1912.0559
18 -10.206415 -10.206415 0 6.0972556 0.92111471 -17.224785 0 0 1604.9272 1604.9272
20 -10.28471 -10.28471 0 6.1543746 0.86786676 -17.306951 0 0 1325.3681 1325.3681
22 -10.343227 -10.343227 0 6.2122367 0.82042286 -17.375887 0 0 1062.6534 1062.6534
24 -10.386164 -10.386164 0 6.2699963 0.77763016 -17.43379 0 0 820.84479 820.84479
26 -10.416263 -10.416263 0 6.3255676 0.73934069 -17.481171 0 0 608.7375 608.7375
28 -10.436521 -10.436521 0 6.3761026 0.70612619 -17.51875 0 0 434.68899 434.68899
30 -10.450247 -10.450247 0 6.4147546 0.68147364 -17.546475 0 0 302.62232 302.62232
32 -10.456683 -10.456683 0 6.416721 0.67361461 -17.547019 0 0 223.07929 223.07929
34 -10.458069 -10.458069 0 6.3974543 0.66990042 -17.525424 0 0 164.78914 164.78914
36 -10.458558 -10.458558 0 6.3763802 0.66472241 -17.49966 0 0 100.618 100.618
38 -10.459231 -10.459231 0 6.3293189 0.66038284 -17.448933 0 0 -3.1075375 -3.1075375
40 -10.459346 -10.459346 0 6.3132377 0.65807627 -17.43066 0 0 -29.981737 -29.981737
42 -10.459366 -10.459366 0 6.3179452 0.65719131 -17.434503 0 0 -45.500522 -45.500522
44 -10.459413 -10.459413 0 6.2985544 0.66239121 -17.420359 0 0 14.638842 14.638842
46 -10.459499 -10.459499 0 6.3129457 0.65696218 -17.429407 0 0 -46.926115 -46.926115
48 -10.459522 -10.459522 0 6.3120038 0.65909539 -17.430621 0 0 -27.058486 -27.058486
50 -10.459532 -10.459532 0 6.3113769 0.65958039 -17.430489 0 0 -16.067028 -16.067028
52 -10.459536 -10.459536 0 6.3181474 0.65939215 -17.437076 0 0 -15.311525 -15.311525
54 -10.459539 -10.459539 0 6.3204818 0.66055005 -17.440571 0 0 -0.1004938 -0.1004938
56 -10.459539 -10.459539 0 6.320264 0.6605463 -17.440349 0 0 -0.12138436 -0.12138436
58 -10.459539 -10.459539 0 6.3204128 0.66045741 -17.440409 0 0 -1.2175176 -1.2175176
60 -10.459539 -10.459539 0 6.3201688 0.66048114 -17.440189 0 0 -0.80979946 -0.80979946
62 -10.459539 -10.459539 0 6.3201369 0.6605348 -17.440211 0 0 -0.85945162 -0.85945162
64 -10.459539 -10.459539 0 6.3201036 0.66047761 -17.44012 0 0 -0.95534903 -0.95534903
66 -10.459539 -10.459539 0 6.3201475 0.66049137 -17.440178 0 0 -0.89220297 -0.89220297
68 -10.459539 -10.459539 0 6.3201605 0.6605388 -17.440238 0 0 -0.44631358 -0.44631358
70 -10.459539 -10.459539 0 6.3202978 0.66049413 -17.440331 0 0 -0.72919322 -0.72919322
72 -10.459539 -10.459539 0 6.3202928 0.66056005 -17.440392 0 0 -0.049401694 -0.049401694
74 -10.459539 -10.459539 0 6.3204368 0.66055883 -17.440535 0 0 -0.025056381 -0.025056381
76 -10.459539 -10.459539 0 6.3204403 0.66054902 -17.440528 0 0 -0.010774653 -0.010774653
78 -10.459539 -10.459539 0 6.3203876 0.66056716 -17.440494 0 0 0.087250755 0.087250755
80 -10.459539 -10.459539 0 6.3203944 0.66054525 -17.440479 0 0 -0.13822694 -0.13822694
82 -10.459539 -10.459539 0 6.3203511 0.66055332 -17.440443 0 0 -0.043784806 -0.043784806
84 -10.459539 -10.459539 0 6.32037 0.66054937 -17.440458 0 0 -0.10833935 -0.10833935
86 -10.459539 -10.459539 0 6.3203586 0.66055472 -17.440452 0 0 -0.047719128 -0.047719128
88 -10.459539 -10.459539 0 6.3203709 0.66055294 -17.440463 0 0 -0.055818341 -0.055818341
Loop time of 0.00213866 on 4 procs for 88 steps with 22 atoms
95.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-8.50109938620958 -10.4595390706543 -10.459539070672
Force two-norm initial, final = 3.2945156 4.7997573e-06
Force max component initial, final = 1.8019385 2.1386971e-06
Final line search alpha, max atom move = 1 2.1386971e-06
Iterations, force evaluations = 88 127
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00027642 | 0.00052972 | 0.00096856 | 0.0 | 24.77
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00035997 | 0.00081245 | 0.0010746 | 0.0 | 37.99
Output | 0.00037064 | 0.00039193 | 0.00045231 | 0.0 | 18.33
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.0004046 | | | 18.92
Nlocal: 5.5 ave 7 max 3 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost: 16.5 ave 19 max 15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs: 57.75 ave 109 max 29 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Total # of neighbors = 231
Ave neighs/atom = 10.5
Neighbor list builds = 0
Dangerous builds = 0
#undump 1
#undump 2
Total wall time: 0:00:00