new fix halt command, other sundry small bug fixes
This commit is contained in:
Steve Plimpton
245
examples/DIFFUSE/log.13Oct16.msd.2d.g++.8
Normal file
245
examples/DIFFUSE/log.13Oct16.msd.2d.g++.8
Normal file
@ -0,0 +1,245 @@
|
||||
LAMMPS (13 Oct 2016)
|
||||
# sample LAMMPS input script for diffusion of 2d LJ liquid
|
||||
# mean-squared displacement via compute msd
|
||||
|
||||
# settings
|
||||
|
||||
variable x equal 40
|
||||
variable y equal 40
|
||||
|
||||
variable rho equal 0.6
|
||||
variable t equal 1.0
|
||||
variable rc equal 2.5
|
||||
|
||||
# problem setup
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
lattice sq2 ${rho}
|
||||
lattice sq2 0.6
|
||||
Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
|
||||
region simbox block 0 $x 0 $y -0.1 0.1
|
||||
region simbox block 0 40 0 $y -0.1 0.1
|
||||
region simbox block 0 40 0 40 -0.1 0.1
|
||||
create_box 1 simbox
|
||||
Created orthogonal box = (0 0 -0.182574) to (73.0297 73.0297 0.182574)
|
||||
4 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 3200 atoms
|
||||
|
||||
pair_style lj/cut ${rc}
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1 1
|
||||
|
||||
mass * 1.0
|
||||
velocity all create $t 97287
|
||||
velocity all create 1 97287
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin $t $t 0.1 498094
|
||||
fix 2 all langevin 1 $t 0.1 498094
|
||||
fix 2 all langevin 1 1 0.1 498094
|
||||
fix 3 all enforce2d
|
||||
|
||||
# equilibration run
|
||||
|
||||
thermo 1000
|
||||
run 5000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 53 53 1
|
||||
Memory usage per processor = 2.478 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -1.56492 0 -0.5652325 -1.5346995
|
||||
1000 0.97537833 -1.5723957 0 -0.5973222 0.92877783
|
||||
2000 0.99008371 -1.5748206 0 -0.58504633 1.0809416
|
||||
3000 1.0111412 -1.5848987 0 -0.57407352 1.0174297
|
||||
4000 1.0055417 -1.5857581 0 -0.58053054 0.95647691
|
||||
5000 0.97069905 -1.5851114 0 -0.61471567 0.90108287
|
||||
Loop time of 0.554412 on 8 procs for 5000 steps with 3200 atoms
|
||||
|
||||
Performance: 3896017.421 tau/day, 9018.559 timesteps/s
|
||||
98.9% CPU use with 8 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.23992 | 0.24608 | 0.25161 | 0.7 | 44.39
|
||||
Neigh | 0.063106 | 0.064417 | 0.066279 | 0.4 | 11.62
|
||||
Comm | 0.072465 | 0.085066 | 0.094837 | 2.3 | 15.34
|
||||
Output | 0.00013208 | 0.00013691 | 0.00014591 | 0.0 | 0.02
|
||||
Modify | 0.11441 | 0.11621 | 0.11769 | 0.3 | 20.96
|
||||
Other | | 0.04251 | | | 7.67
|
||||
|
||||
Nlocal: 400 ave 406 max 394 min
|
||||
Histogram: 1 1 0 1 0 2 1 0 1 1
|
||||
Nghost: 202.5 ave 212 max 191 min
|
||||
Histogram: 1 0 0 0 3 1 0 2 0 1
|
||||
Neighs: 2800.88 ave 2903 max 2690 min
|
||||
Histogram: 1 1 0 0 1 2 1 0 1 1
|
||||
|
||||
Total # of neighbors = 22407
|
||||
Ave neighs/atom = 7.00219
|
||||
Neighbor list builds = 599
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 2
|
||||
|
||||
# data gathering run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
# factor of 4 in 2 variables is for 2d
|
||||
|
||||
compute msd all msd com yes
|
||||
variable twopoint equal c_msd[4]/4/(step*dt+1.0e-6)
|
||||
fix 9 all vector 10 c_msd[4]
|
||||
variable fitslope equal slope(f_9)/4/(10*dt)
|
||||
|
||||
thermo_style custom step temp c_msd[4] v_twopoint v_fitslope
|
||||
|
||||
# only need to run for 10K steps to make a good 100-frame movie
|
||||
|
||||
#dump 1 all custom 1 tmp.dump id type vx vy vz
|
||||
|
||||
#dump 2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2
|
||||
|
||||
thermo 1000
|
||||
run 100000
|
||||
Memory usage per processor = 2.853 Mbytes
|
||||
Step Temp c_msd[4] v_twopoint v_fitslope
|
||||
0 0.97069905 0 0 5e+20
|
||||
1000 0.98138076 4.0484996 0.20242494 0.18046446
|
||||
2000 0.97606079 9.2121392 0.23030346 0.2091528
|
||||
3000 0.97924866 14.815034 0.24691721 0.22619184
|
||||
4000 0.98568451 20.516817 0.25646019 0.23715506
|
||||
5000 0.97551815 27.33922 0.27339219 0.24709999
|
||||
6000 0.98482252 34.37734 0.28647782 0.25735178
|
||||
7000 0.9672559 41.696689 0.29783348 0.26654059
|
||||
8000 0.9836541 48.340277 0.30212673 0.27440308
|
||||
9000 0.99087147 56.042692 0.31134828 0.28113047
|
||||
10000 0.99663166 63.69663 0.31848314 0.28767921
|
||||
11000 0.97776688 71.144109 0.32338231 0.29344527
|
||||
12000 0.98246011 78.301774 0.32625739 0.29849471
|
||||
13000 0.98788732 85.061923 0.32716124 0.3026655
|
||||
14000 0.96872483 91.1658 0.32559214 0.30601023
|
||||
15000 0.98955796 97.278388 0.32426129 0.3084275
|
||||
16000 0.99855196 104.23997 0.3257499 0.31049883
|
||||
17000 0.98600861 110.66055 0.3254722 0.31220348
|
||||
18000 0.98696963 116.90111 0.32472531 0.31352676
|
||||
19000 0.9881192 124.21305 0.32687644 0.31480062
|
||||
20000 0.98527319 131.09874 0.32774685 0.31596198
|
||||
21000 0.99015191 137.89263 0.32831579 0.31705324
|
||||
22000 0.97972418 146.68982 0.33338595 0.31833889
|
||||
23000 0.98911012 155.1264 0.33723129 0.31979515
|
||||
24000 0.98810498 162.88634 0.33934653 0.32131187
|
||||
25000 0.96961962 170.37907 0.34075814 0.32276215
|
||||
26000 0.99118408 179.26511 0.34474059 0.32427111
|
||||
27000 0.98515159 185.90764 0.3442734 0.32574529
|
||||
28000 0.98951677 192.12183 0.34307469 0.32700292
|
||||
29000 0.9832026 196.99457 0.33964581 0.32799023
|
||||
30000 0.98449493 203.48475 0.33914124 0.3287171
|
||||
31000 0.96585993 210.06193 0.33880956 0.32935775
|
||||
32000 0.98758117 218.94174 0.34209646 0.33001591
|
||||
33000 0.98875584 225.96489 0.34237104 0.33072947
|
||||
34000 0.98007229 233.5792 0.34349882 0.3314385
|
||||
35000 0.98415295 241.98148 0.34568783 0.33216634
|
||||
36000 0.98101154 250.30876 0.34765106 0.33295272
|
||||
37000 0.97606878 258.2127 0.34893608 0.33377673
|
||||
38000 0.97220293 266.40464 0.35053242 0.33459273
|
||||
39000 0.979783 272.8578 0.34981769 0.33539728
|
||||
40000 0.98375673 279.87598 0.34984497 0.33609699
|
||||
41000 0.97506523 288.07676 0.35131312 0.33677708
|
||||
42000 0.97106749 296.11647 0.3525196 0.33751312
|
||||
43000 0.97717259 304.46747 0.35403194 0.33823441
|
||||
44000 0.98541435 312.57228 0.35519578 0.3389771
|
||||
45000 0.97678287 321.82674 0.35758527 0.33973306
|
||||
46000 0.98169719 329.78197 0.35845866 0.34051748
|
||||
47000 0.99471466 337.11283 0.35863066 0.34127239
|
||||
48000 0.98332437 346.0754 0.3604952 0.34202442
|
||||
49000 0.98126947 356.11859 0.36338631 0.34282132
|
||||
50000 0.98809751 365.65248 0.36565248 0.34368171
|
||||
51000 0.95919516 373.91833 0.36658659 0.34454516
|
||||
52000 0.98097913 381.26492 0.36660089 0.34538506
|
||||
53000 0.97774072 388.81031 0.36680218 0.34618232
|
||||
54000 0.99096915 395.56767 0.36626636 0.3469296
|
||||
55000 0.97652739 401.72735 0.36520668 0.34760374
|
||||
56000 0.99185306 407.28834 0.3636503 0.34819906
|
||||
57000 0.96289342 414.75298 0.3638184 0.34871992
|
||||
58000 0.97871716 424.69443 0.36611588 0.34927986
|
||||
59000 0.98637393 433.14205 0.36706953 0.34986296
|
||||
60000 0.98009845 438.14533 0.36512111 0.35040349
|
||||
61000 0.99416712 446.08007 0.3656394 0.35088379
|
||||
62000 0.97612483 450.90846 0.36363585 0.35132647
|
||||
63000 0.97786531 455.36749 0.36140277 0.35167458
|
||||
64000 0.99080668 458.04873 0.35785057 0.3519105
|
||||
65000 0.97952497 461.31241 0.3548557 0.3520506
|
||||
66000 0.98095955 463.91727 0.35145248 0.35207764
|
||||
67000 0.98370788 468.93 0.34994776 0.35204043
|
||||
68000 0.96931818 471.07765 0.34638063 0.35192685
|
||||
69000 0.98512552 474.59146 0.34390685 0.35174053
|
||||
70000 0.98065743 478.66071 0.3419005 0.35149002
|
||||
71000 0.98971283 482.57357 0.33984054 0.35119434
|
||||
72000 0.99890324 485.32018 0.3370279 0.35084345
|
||||
73000 0.98649924 490.19497 0.33574998 0.35043722
|
||||
74000 0.98723422 496.04991 0.33516886 0.35003351
|
||||
75000 1.0025633 501.6313 0.33442087 0.34962094
|
||||
76000 0.97859959 505.97813 0.33288035 0.34921013
|
||||
77000 0.97973006 510.55334 0.33152814 0.3487692
|
||||
78000 0.9903944 515.06966 0.33017286 0.34830833
|
||||
79000 0.96847518 518.76483 0.32833217 0.3478214
|
||||
80000 0.99171112 524.18127 0.32761329 0.34733349
|
||||
81000 0.97202573 529.09959 0.32660468 0.3468315
|
||||
82000 0.99368438 535.80271 0.32670897 0.34633058
|
||||
83000 0.97932483 543.08233 0.32715803 0.34586259
|
||||
84000 0.99078651 547.57861 0.32593965 0.34540839
|
||||
85000 0.98973457 552.24581 0.32485048 0.34493584
|
||||
86000 0.9835873 557.3493 0.32404029 0.34446152
|
||||
87000 0.97180564 564.93434 0.32467491 0.34400358
|
||||
88000 0.99743353 571.39837 0.32465817 0.3435667
|
||||
89000 0.98993437 577.81703 0.32461631 0.3431411
|
||||
90000 0.9926071 583.39378 0.32410765 0.342724
|
||||
91000 0.98800458 591.08741 0.3247733 0.34232767
|
||||
92000 0.98501879 596.10133 0.32396811 0.34193949
|
||||
93000 0.98810082 604.02652 0.32474544 0.3415681
|
||||
94000 0.97563748 609.43676 0.32416849 0.341209
|
||||
95000 0.97283448 615.15754 0.32376713 0.34084828
|
||||
96000 0.9883071 622.30912 0.32411933 0.34049871
|
||||
97000 0.97717678 628.84457 0.32414669 0.34016355
|
||||
98000 0.97190208 634.37377 0.32366009 0.3398341
|
||||
99000 0.98687379 640.66666 0.32356902 0.33950845
|
||||
100000 0.97559757 646.96406 0.32348203 0.33919036
|
||||
Loop time of 9.58779 on 8 procs for 100000 steps with 3200 atoms
|
||||
|
||||
Performance: 4505729.040 tau/day, 10429.928 timesteps/s
|
||||
99.4% CPU use with 8 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.8572 | 4.9363 | 4.9822 | 1.7 | 51.49
|
||||
Neigh | 1.3583 | 1.376 | 1.3991 | 1.2 | 14.35
|
||||
Comm | 1.5192 | 1.7079 | 1.8264 | 7.2 | 17.81
|
||||
Output | 0.0085125 | 0.0086059 | 0.0089455 | 0.1 | 0.09
|
||||
Modify | 0.77663 | 0.7903 | 0.81378 | 1.3 | 8.24
|
||||
Other | | 0.7686 | | | 8.02
|
||||
|
||||
Nlocal: 400 ave 413 max 391 min
|
||||
Histogram: 2 1 0 2 0 0 1 1 0 1
|
||||
Nghost: 204.75 ave 213 max 197 min
|
||||
Histogram: 1 1 0 1 0 3 0 1 0 1
|
||||
Neighs: 2800.62 ave 2959 max 2661 min
|
||||
Histogram: 1 1 1 2 0 0 0 1 1 1
|
||||
|
||||
Total # of neighbors = 22405
|
||||
Ave neighs/atom = 7.00156
|
||||
Neighbor list builds = 12728
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:10
|
||||
246
examples/DIFFUSE/log.13Oct16.vacf.2d.g++.8
Normal file
246
examples/DIFFUSE/log.13Oct16.vacf.2d.g++.8
Normal file
@ -0,0 +1,246 @@
|
||||
LAMMPS (13 Oct 2016)
|
||||
# sample LAMMPS input script for diffusion of 2d LJ liquid
|
||||
# mean-squared displacement via compute msd
|
||||
|
||||
# settings
|
||||
|
||||
variable x equal 40
|
||||
variable y equal 40
|
||||
|
||||
variable rho equal 0.6
|
||||
variable t equal 1.0
|
||||
variable rc equal 2.5
|
||||
|
||||
# problem setup
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
lattice sq2 ${rho}
|
||||
lattice sq2 0.6
|
||||
Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
|
||||
region simbox block 0 $x 0 $y -0.1 0.1
|
||||
region simbox block 0 40 0 $y -0.1 0.1
|
||||
region simbox block 0 40 0 40 -0.1 0.1
|
||||
create_box 1 simbox
|
||||
Created orthogonal box = (0 0 -0.182574) to (73.0297 73.0297 0.182574)
|
||||
4 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 3200 atoms
|
||||
|
||||
pair_style lj/cut ${rc}
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1 1
|
||||
|
||||
mass * 1.0
|
||||
velocity all create $t 97287
|
||||
velocity all create 1 97287
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin $t $t 0.1 498094
|
||||
fix 2 all langevin 1 $t 0.1 498094
|
||||
fix 2 all langevin 1 1 0.1 498094
|
||||
fix 3 all enforce2d
|
||||
|
||||
# equilibration run
|
||||
|
||||
thermo 1000
|
||||
run 5000
|
||||
Neighbor list info ...
|
||||
1 neighbor list requests
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 2.8
|
||||
ghost atom cutoff = 2.8
|
||||
binsize = 1.4 -> bins = 53 53 1
|
||||
Memory usage per processor = 2.478 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -1.56492 0 -0.5652325 -1.5346995
|
||||
1000 0.97537833 -1.5723957 0 -0.5973222 0.92877783
|
||||
2000 0.99008371 -1.5748206 0 -0.58504633 1.0809416
|
||||
3000 1.0111412 -1.5848987 0 -0.57407352 1.0174297
|
||||
4000 1.0055417 -1.5857581 0 -0.58053054 0.95647691
|
||||
5000 0.97069905 -1.5851114 0 -0.61471567 0.90108287
|
||||
Loop time of 0.557588 on 8 procs for 5000 steps with 3200 atoms
|
||||
|
||||
Performance: 3873826.669 tau/day, 8967.191 timesteps/s
|
||||
99.1% CPU use with 8 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.23784 | 0.24683 | 0.25594 | 1.0 | 44.27
|
||||
Neigh | 0.062975 | 0.06439 | 0.0662 | 0.4 | 11.55
|
||||
Comm | 0.083826 | 0.092564 | 0.1035 | 2.1 | 16.60
|
||||
Output | 0.00011778 | 0.00012615 | 0.00014257 | 0.1 | 0.02
|
||||
Modify | 0.11466 | 0.11648 | 0.1187 | 0.4 | 20.89
|
||||
Other | | 0.0372 | | | 6.67
|
||||
|
||||
Nlocal: 400 ave 406 max 394 min
|
||||
Histogram: 1 1 0 1 0 2 1 0 1 1
|
||||
Nghost: 202.5 ave 212 max 191 min
|
||||
Histogram: 1 0 0 0 3 1 0 2 0 1
|
||||
Neighs: 2800.88 ave 2903 max 2690 min
|
||||
Histogram: 1 1 0 0 1 2 1 0 1 1
|
||||
|
||||
Total # of neighbors = 22407
|
||||
Ave neighs/atom = 7.00219
|
||||
Neighbor list builds = 599
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 2
|
||||
|
||||
# data gathering run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
compute vacf all vacf
|
||||
fix 4 all ave/time 1 1 1 c_vacf[4] #file tmp.vacf
|
||||
|
||||
# factor of 0.5 is for 2d
|
||||
|
||||
fix 5 all vector 1 c_vacf[4]
|
||||
variable vacf equal 0.5*dt*trap(f_5)
|
||||
|
||||
thermo_style custom step temp c_vacf[4] v_vacf
|
||||
|
||||
# only need to run for 10K steps to make a good 100-frame movie
|
||||
|
||||
#dump 1 all custom 1 tmp.dump id type vx vy vz
|
||||
|
||||
#dump 2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2
|
||||
|
||||
thermo 1000
|
||||
run 100000
|
||||
Memory usage per processor = 2.853 Mbytes
|
||||
Step Temp c_vacf[4] v_vacf
|
||||
0 0.97069905 1.9407914 0
|
||||
1000 0.98138076 0.029239763 0.22157396
|
||||
2000 0.97606079 -0.0015179052 0.23974121
|
||||
3000 0.97924866 -0.013873067 0.21877575
|
||||
4000 0.98568451 0.026969065 0.24052934
|
||||
5000 0.97551815 0.050232557 0.24508207
|
||||
6000 0.98482252 -0.0018424259 0.25686293
|
||||
7000 0.9672559 0.018499957 0.27279836
|
||||
8000 0.9836541 -0.022683127 0.27022734
|
||||
9000 0.99087147 0.0071767632 0.25267902
|
||||
10000 0.99663166 -0.011971734 0.2645822
|
||||
11000 0.97776688 0.01601675 0.27801788
|
||||
12000 0.98246011 0.0085456779 0.29207728
|
||||
13000 0.98788732 0.0054252587 0.29148533
|
||||
14000 0.96872483 0.0087976064 0.29645689
|
||||
15000 0.98955796 -0.060068996 0.28904116
|
||||
16000 0.99855196 -0.0066979853 0.24964957
|
||||
17000 0.98600861 0.021334454 0.23410452
|
||||
18000 0.98696963 -0.01971883 0.23190572
|
||||
19000 0.9881192 -0.022828159 0.20882183
|
||||
20000 0.98527319 -0.0085783561 0.20610922
|
||||
21000 0.99015191 -0.0061019744 0.20199693
|
||||
22000 0.97972418 -0.04380952 0.22099864
|
||||
23000 0.98911012 -0.0031381071 0.19304223
|
||||
24000 0.98810498 0.023131507 0.18483784
|
||||
25000 0.96961962 -0.020892151 0.17128259
|
||||
26000 0.99118408 0.02918818 0.15353531
|
||||
27000 0.98515159 -0.026417648 0.1457756
|
||||
28000 0.98951677 0.010372147 0.13321212
|
||||
29000 0.9832026 0.00058150905 0.13262151
|
||||
30000 0.98449493 0.0012256712 0.13576655
|
||||
31000 0.96585993 0.0053021384 0.10734708
|
||||
32000 0.98758117 -0.011513109 0.11473375
|
||||
33000 0.98875584 -0.0089140499 0.13003947
|
||||
34000 0.98007229 0.023423116 0.145185
|
||||
35000 0.98415295 -0.0078343607 0.16513809
|
||||
36000 0.98101154 0.025471963 0.1296799
|
||||
37000 0.97606878 -0.016931612 0.11515595
|
||||
38000 0.97220293 -0.015288346 0.12046935
|
||||
39000 0.979783 0.039556949 0.10596988
|
||||
40000 0.98375673 0.0098704124 0.15651085
|
||||
41000 0.97506523 -0.029457701 0.14822207
|
||||
42000 0.97106749 -0.024867475 0.12266294
|
||||
43000 0.97717259 0.010866403 0.14228602
|
||||
44000 0.98541435 -0.031545234 0.13017093
|
||||
45000 0.97678287 -0.011024372 0.11824999
|
||||
46000 0.98169719 0.011925437 0.1390346
|
||||
47000 0.99471466 0.0048178625 0.13076123
|
||||
48000 0.98332437 0.045576305 0.12667585
|
||||
49000 0.98126947 -0.044123768 0.13582991
|
||||
50000 0.98809751 0.014296599 0.12323107
|
||||
51000 0.95919516 -0.0091171161 0.1494511
|
||||
52000 0.98097913 0.010081012 0.12805794
|
||||
53000 0.97774072 0.043349117 0.14524942
|
||||
54000 0.99096915 0.021179196 0.1355801
|
||||
55000 0.97652739 -0.015118967 0.14955035
|
||||
56000 0.99185306 0.0018045061 0.16706629
|
||||
57000 0.96289342 0.0095090659 0.19215008
|
||||
58000 0.97871716 -0.028989119 0.20370326
|
||||
59000 0.98637393 0.0067841088 0.21820001
|
||||
60000 0.98009845 0.011559251 0.24504916
|
||||
61000 0.99416712 0.0099372548 0.24882366
|
||||
62000 0.97612483 0.014677063 0.25146482
|
||||
63000 0.97786531 -0.0047938112 0.26052305
|
||||
64000 0.99080668 -0.01632121 0.24744267
|
||||
65000 0.97952497 0.0070583633 0.22323997
|
||||
66000 0.98095955 0.036296232 0.2151706
|
||||
67000 0.98370788 -0.0040313363 0.22236193
|
||||
68000 0.96931818 0.0231486 0.20397659
|
||||
69000 0.98512552 -0.017450997 0.21854935
|
||||
70000 0.98065743 0.046916694 0.2080453
|
||||
71000 0.98971283 0.010974871 0.21628306
|
||||
72000 0.99890324 -0.023780184 0.23385876
|
||||
73000 0.98649924 0.012862733 0.23458964
|
||||
74000 0.98723422 -0.0096252165 0.23873216
|
||||
75000 1.0025633 -0.070387674 0.2275029
|
||||
76000 0.97859959 0.0058897922 0.22954358
|
||||
77000 0.97973006 -0.0082868083 0.25189797
|
||||
78000 0.9903944 -0.042368536 0.26564349
|
||||
79000 0.96847518 -0.050630573 0.25344248
|
||||
80000 0.99171112 0.012126001 0.23257751
|
||||
81000 0.97202573 -0.029816198 0.27354387
|
||||
82000 0.99368438 0.030082951 0.27859495
|
||||
83000 0.97932483 -0.0081664387 0.27409123
|
||||
84000 0.99078651 0.056610231 0.27593659
|
||||
85000 0.98973457 0.020424285 0.31002605
|
||||
86000 0.9835873 -0.0016980943 0.30158255
|
||||
87000 0.97180564 -0.0051924508 0.27401969
|
||||
88000 0.99743353 -0.030700753 0.24105471
|
||||
89000 0.98993437 0.0087866525 0.23913724
|
||||
90000 0.9926071 -0.014023378 0.24202489
|
||||
91000 0.98800458 0.033613695 0.2238248
|
||||
92000 0.98501879 -0.0406599 0.21809043
|
||||
93000 0.98810082 0.027637634 0.21550897
|
||||
94000 0.97563748 0.0014112208 0.18954766
|
||||
95000 0.97283448 0.0093796591 0.17838358
|
||||
96000 0.9883071 0.033049994 0.18594703
|
||||
97000 0.97717678 0.01070451 0.19203994
|
||||
98000 0.97190208 0.015065013 0.20906937
|
||||
99000 0.98687379 -0.036869401 0.22993959
|
||||
100000 0.97559757 0.045464091 0.23369283
|
||||
Loop time of 10.8346 on 8 procs for 100000 steps with 3200 atoms
|
||||
|
||||
Performance: 3987213.825 tau/day, 9229.662 timesteps/s
|
||||
99.5% CPU use with 8 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 4.8486 | 4.9469 | 5.0248 | 2.8 | 45.66
|
||||
Neigh | 1.3613 | 1.374 | 1.3916 | 0.8 | 12.68
|
||||
Comm | 1.8181 | 1.9534 | 2.0665 | 5.7 | 18.03
|
||||
Output | 0.016565 | 0.016701 | 0.017039 | 0.1 | 0.15
|
||||
Modify | 1.8395 | 1.9053 | 1.9704 | 2.8 | 17.59
|
||||
Other | | 0.6383 | | | 5.89
|
||||
|
||||
Nlocal: 400 ave 413 max 391 min
|
||||
Histogram: 2 1 0 2 0 0 1 1 0 1
|
||||
Nghost: 204.75 ave 213 max 197 min
|
||||
Histogram: 1 1 0 1 0 3 0 1 0 1
|
||||
Neighs: 2800.62 ave 2959 max 2661 min
|
||||
Histogram: 1 1 1 2 0 0 0 1 1 1
|
||||
|
||||
Total # of neighbors = 22405
|
||||
Ave neighs/atom = 7.00156
|
||||
Neighbor list builds = 12728
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:11
|
||||
@ -1,223 +0,0 @@
|
||||
LAMMPS (12 Feb 2014)
|
||||
# sample LAMMPS input script for diffusion of 2d LJ liquid
|
||||
# mean-squared displacement via compute msd
|
||||
|
||||
# settings
|
||||
|
||||
variable x equal 40
|
||||
variable y equal 40
|
||||
|
||||
variable rho equal 0.6
|
||||
variable t equal 1.0
|
||||
variable rc equal 2.5
|
||||
|
||||
# problem setup
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
lattice sq2 ${rho}
|
||||
lattice sq2 0.6
|
||||
Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
|
||||
region simbox block 0 $x 0 $y -0.1 0.1
|
||||
region simbox block 0 40 0 $y -0.1 0.1
|
||||
region simbox block 0 40 0 40 -0.1 0.1
|
||||
create_box 1 simbox
|
||||
Created orthogonal box = (0 0 -0.182574) to (73.0297 73.0297 0.182574)
|
||||
4 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 3200 atoms
|
||||
|
||||
pair_style lj/cut ${rc}
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1 1
|
||||
|
||||
mass * 1.0
|
||||
velocity all create $t 97287
|
||||
velocity all create 1 97287
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin $t $t 0.1 498094
|
||||
fix 2 all langevin 1 $t 0.1 498094
|
||||
fix 2 all langevin 1 1 0.1 498094
|
||||
fix 3 all enforce2d
|
||||
|
||||
# equilibration run
|
||||
|
||||
thermo 1000
|
||||
run 5000
|
||||
Memory usage per processor = 2.06238 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -1.56492 0 -0.5652325 -1.5346995
|
||||
1000 0.97537833 -1.5723957 0 -0.5973222 0.92877783
|
||||
2000 0.99008371 -1.5748206 0 -0.58504633 1.0809416
|
||||
3000 1.0111412 -1.5848987 0 -0.57407352 1.0174297
|
||||
4000 1.0055417 -1.5857581 0 -0.58053054 0.95647691
|
||||
5000 0.97069909 -1.5851114 0 -0.61471562 0.90108296
|
||||
Loop time of 0.548328 on 8 procs for 5000 steps with 3200 atoms
|
||||
|
||||
Pair time (%) = 0.242437 (44.2139)
|
||||
Neigh time (%) = 0.0589295 (10.7471)
|
||||
Comm time (%) = 0.0797399 (14.5424)
|
||||
Outpt time (%) = 0.00014773 (0.0269419)
|
||||
Other time (%) = 0.167074 (30.4697)
|
||||
|
||||
Nlocal: 400 ave 406 max 394 min
|
||||
Histogram: 1 1 0 1 0 2 1 0 1 1
|
||||
Nghost: 202.5 ave 212 max 191 min
|
||||
Histogram: 1 0 0 0 3 1 0 2 0 1
|
||||
Neighs: 2800.88 ave 2903 max 2690 min
|
||||
Histogram: 1 1 0 0 1 2 1 0 1 1
|
||||
|
||||
Total # of neighbors = 22407
|
||||
Ave neighs/atom = 7.00219
|
||||
Neighbor list builds = 599
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 2
|
||||
|
||||
# data gathering run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
# factor of 4 in 2 variables is for 2d
|
||||
|
||||
compute msd all msd com yes
|
||||
variable twopoint equal c_msd[4]/4/(step*dt+1.0e-6)
|
||||
fix 9 all vector 10 c_msd[4]
|
||||
variable fitslope equal slope(f_9)/4/(10*dt)
|
||||
|
||||
thermo_style custom step temp c_msd[4] v_twopoint v_fitslope
|
||||
|
||||
# only need to run for 10K steps to make a good 100-frame movie
|
||||
|
||||
#dump 1 all custom 1 tmp.dump id type vx vy vz
|
||||
|
||||
#dump 2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2
|
||||
|
||||
thermo 1000
|
||||
run 100000
|
||||
Memory usage per processor = 2.29126 Mbytes
|
||||
Step Temp msd[4] twopoint fitslope
|
||||
0 0.97069909 5.6797985e-31 1.4199496e-25 5e+20
|
||||
1000 0.98259938 4.018182 0.20090906 0.18018405
|
||||
2000 0.98866167 9.1771673 0.22942916 0.20819132
|
||||
3000 0.98066292 14.377973 0.23963287 0.2226381
|
||||
4000 0.97384109 19.666022 0.24582526 0.23154108
|
||||
5000 0.97843004 25.570023 0.25570022 0.23873417
|
||||
6000 0.98703537 31.182236 0.25985196 0.2446473
|
||||
7000 0.97169186 36.915546 0.26368246 0.24892937
|
||||
8000 0.9823893 42.723242 0.26702026 0.25284158
|
||||
9000 0.9998457 49.159596 0.27310886 0.25648405
|
||||
10000 0.98782869 55.95808 0.27979039 0.26026001
|
||||
11000 0.99481941 63.387246 0.28812384 0.26436008
|
||||
12000 0.9760981 70.325901 0.29302458 0.26836823
|
||||
13000 0.97774297 77.590396 0.2984246 0.2723266
|
||||
14000 0.96752038 85.055703 0.30377036 0.27627449
|
||||
15000 0.98697717 92.723433 0.3090781 0.28007928
|
||||
16000 0.98385955 100.89787 0.31530583 0.28396785
|
||||
17000 0.9839555 108.44716 0.31896223 0.28772551
|
||||
18000 0.98000182 115.932 0.32203333 0.29120847
|
||||
19000 0.96633821 123.99378 0.32629942 0.2945701
|
||||
20000 0.98641362 131.63233 0.32908082 0.29781576
|
||||
21000 0.9763779 140.20546 0.33382253 0.30091009
|
||||
22000 0.97984221 149.3632 0.33946182 0.30410181
|
||||
23000 0.98384014 157.80278 0.34304952 0.30727461
|
||||
24000 0.97601102 165.78405 0.34538343 0.31026343
|
||||
25000 0.99623187 173.8015 0.347603 0.31311142
|
||||
26000 0.98943691 182.06075 0.35011683 0.31582297
|
||||
27000 0.98992058 188.30114 0.34870582 0.31827868
|
||||
28000 0.97957751 196.93202 0.35166432 0.32053702
|
||||
29000 0.99513582 206.48445 0.35600767 0.32277974
|
||||
30000 0.99754125 213.2124 0.355354 0.32491307
|
||||
31000 0.98894929 221.74208 0.35764851 0.32691848
|
||||
32000 0.973493 229.28872 0.35826363 0.3288054
|
||||
33000 0.99989261 236.7565 0.35872197 0.33061911
|
||||
34000 0.97192218 243.57374 0.35819667 0.33225106
|
||||
35000 0.99711642 250.65118 0.35807311 0.33369124
|
||||
36000 0.97718259 258.94971 0.35965237 0.33507325
|
||||
37000 0.98194807 265.83921 0.35924218 0.33634589
|
||||
38000 0.97195138 272.94984 0.35914453 0.33755459
|
||||
39000 0.98219017 280.07692 0.35907297 0.33864166
|
||||
40000 0.98039694 288.4453 0.36055663 0.33967254
|
||||
41000 0.97621359 295.85108 0.360794 0.3406849
|
||||
42000 0.97460413 303.13769 0.3608782 0.34161073
|
||||
43000 0.9799912 312.06356 0.3628646 0.34254857
|
||||
44000 0.96313376 320.55123 0.36426276 0.34347747
|
||||
45000 0.97643796 329.68761 0.36631956 0.34443057
|
||||
46000 0.98641729 338.40463 0.36783111 0.34540729
|
||||
47000 0.97811939 345.46683 0.3675179 0.34634877
|
||||
48000 0.99744864 352.87823 0.36758148 0.34720815
|
||||
49000 0.97480356 362.60002 0.37000002 0.34807624
|
||||
50000 0.97841509 368.44194 0.36844193 0.34892214
|
||||
51000 0.97865859 375.44238 0.36808076 0.34966222
|
||||
52000 0.97415415 382.95453 0.36822551 0.35036495
|
||||
53000 0.97984491 390.33776 0.36824317 0.35103186
|
||||
54000 0.99289379 396.4986 0.36712833 0.35162842
|
||||
55000 0.98606668 403.49336 0.36681214 0.35217399
|
||||
56000 0.98585489 411.98283 0.36784182 0.35270646
|
||||
57000 0.98507959 418.14272 0.36679186 0.35321673
|
||||
58000 0.98030805 423.23791 0.36486026 0.353654
|
||||
59000 0.98315137 429.40554 0.36390299 0.35400654
|
||||
60000 0.98762585 437.17376 0.36431146 0.35433653
|
||||
61000 0.96937507 442.38698 0.36261228 0.3546452
|
||||
62000 0.97194792 450.91689 0.36364265 0.3549106
|
||||
63000 0.99877655 460.61733 0.36556931 0.3552122
|
||||
64000 0.98525211 469.26926 0.36661661 0.35554833
|
||||
65000 0.9833149 477.52571 0.36732747 0.35589823
|
||||
66000 0.97191797 485.72618 0.36797438 0.35624251
|
||||
67000 0.98479592 492.83716 0.36778892 0.35657544
|
||||
68000 0.98418943 498.90452 0.36684156 0.35688872
|
||||
69000 0.96953928 507.57013 0.36780444 0.35718476
|
||||
70000 0.98373337 515.05745 0.36789818 0.35749562
|
||||
71000 0.98260952 522.33093 0.36783868 0.35778626
|
||||
72000 0.98906053 527.99215 0.36666121 0.35804724
|
||||
73000 0.99569597 534.99359 0.36643396 0.35827372
|
||||
74000 0.97627362 540.94769 0.3655052 0.35847643
|
||||
75000 0.97276792 546.45533 0.36430355 0.35864641
|
||||
76000 0.97659072 554.59353 0.36486417 0.35879714
|
||||
77000 0.9807196 562.96571 0.36556215 0.35896542
|
||||
78000 0.97398601 571.22804 0.36617182 0.35914269
|
||||
79000 0.98124212 577.92968 0.36577828 0.35930881
|
||||
80000 0.98506783 586.73568 0.3667098 0.35948276
|
||||
81000 0.97926561 596.68206 0.36832226 0.35968089
|
||||
82000 0.97906184 604.24971 0.36844495 0.35988893
|
||||
83000 0.96540502 610.7078 0.36789626 0.3600856
|
||||
84000 0.98726761 619.32703 0.36864704 0.36027536
|
||||
85000 0.98133061 627.20955 0.36894679 0.3604747
|
||||
86000 0.99142106 634.68836 0.36900486 0.36067069
|
||||
87000 0.97917566 641.73186 0.36881141 0.36086497
|
||||
88000 0.99391197 649.76607 0.36918527 0.36105571
|
||||
89000 0.98521911 655.50224 0.36825969 0.36123298
|
||||
90000 0.97419059 664.0397 0.36891095 0.36139717
|
||||
91000 0.98687774 671.19045 0.36878596 0.36156016
|
||||
92000 0.97816545 677.37724 0.36813981 0.36171235
|
||||
93000 0.98734859 684.56734 0.36804696 0.3618463
|
||||
94000 0.99116168 691.47221 0.36780437 0.36197063
|
||||
95000 0.99982024 698.01624 0.36737697 0.36208597
|
||||
96000 0.99232404 703.53179 0.3664228 0.36218818
|
||||
97000 0.97829693 707.91832 0.36490635 0.36225634
|
||||
98000 0.99878715 713.77777 0.36417233 0.36230715
|
||||
99000 0.97026354 717.24468 0.36224478 0.3623226
|
||||
100000 0.98911409 722.1539 0.36107695 0.36230617
|
||||
Loop time of 9.28795 on 8 procs for 100000 steps with 3200 atoms
|
||||
|
||||
Pair time (%) = 4.87621 (52.5003)
|
||||
Neigh time (%) = 1.26444 (13.6138)
|
||||
Comm time (%) = 1.60752 (17.3076)
|
||||
Outpt time (%) = 0.00843725 (0.0908408)
|
||||
Other time (%) = 1.53135 (16.4875)
|
||||
|
||||
Nlocal: 400 ave 410 max 389 min
|
||||
Histogram: 1 1 1 0 1 1 0 0 1 2
|
||||
Nghost: 205.375 ave 216 max 194 min
|
||||
Histogram: 1 0 0 2 2 0 1 0 0 2
|
||||
Neighs: 2818 ave 3010 max 2683 min
|
||||
Histogram: 2 0 2 0 1 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 22544
|
||||
Ave neighs/atom = 7.045
|
||||
Neighbor list builds = 12748
|
||||
Dangerous builds = 0
|
||||
@ -1,224 +0,0 @@
|
||||
LAMMPS (12 Feb 2014)
|
||||
# sample LAMMPS input script for diffusion of 2d LJ liquid
|
||||
# mean-squared displacement via compute msd
|
||||
|
||||
# settings
|
||||
|
||||
variable x equal 40
|
||||
variable y equal 40
|
||||
|
||||
variable rho equal 0.6
|
||||
variable t equal 1.0
|
||||
variable rc equal 2.5
|
||||
|
||||
# problem setup
|
||||
|
||||
units lj
|
||||
dimension 2
|
||||
atom_style atomic
|
||||
neigh_modify delay 0 every 1
|
||||
|
||||
lattice sq2 ${rho}
|
||||
lattice sq2 0.6
|
||||
Lattice spacing in x,y,z = 1.82574 1.82574 1.82574
|
||||
region simbox block 0 $x 0 $y -0.1 0.1
|
||||
region simbox block 0 40 0 $y -0.1 0.1
|
||||
region simbox block 0 40 0 40 -0.1 0.1
|
||||
create_box 1 simbox
|
||||
Created orthogonal box = (0 0 -0.182574) to (73.0297 73.0297 0.182574)
|
||||
4 by 2 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 3200 atoms
|
||||
|
||||
pair_style lj/cut ${rc}
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1 1
|
||||
|
||||
mass * 1.0
|
||||
velocity all create $t 97287
|
||||
velocity all create 1 97287
|
||||
|
||||
fix 1 all nve
|
||||
fix 2 all langevin $t $t 0.1 498094
|
||||
fix 2 all langevin 1 $t 0.1 498094
|
||||
fix 2 all langevin 1 1 0.1 498094
|
||||
fix 3 all enforce2d
|
||||
|
||||
# equilibration run
|
||||
|
||||
thermo 1000
|
||||
run 5000
|
||||
Memory usage per processor = 2.06238 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1 -1.56492 0 -0.5652325 -1.5346995
|
||||
1000 0.97537833 -1.5723957 0 -0.5973222 0.92877783
|
||||
2000 0.99008371 -1.5748206 0 -0.58504633 1.0809416
|
||||
3000 1.0111412 -1.5848987 0 -0.57407352 1.0174297
|
||||
4000 1.0055417 -1.5857581 0 -0.58053054 0.95647691
|
||||
5000 0.97069909 -1.5851114 0 -0.61471562 0.90108296
|
||||
Loop time of 0.556362 on 8 procs for 5000 steps with 3200 atoms
|
||||
|
||||
Pair time (%) = 0.242478 (43.5828)
|
||||
Neigh time (%) = 0.0590148 (10.6073)
|
||||
Comm time (%) = 0.0862918 (15.51)
|
||||
Outpt time (%) = 0.000148952 (0.0267725)
|
||||
Other time (%) = 0.168428 (30.2731)
|
||||
|
||||
Nlocal: 400 ave 406 max 394 min
|
||||
Histogram: 1 1 0 1 0 2 1 0 1 1
|
||||
Nghost: 202.5 ave 212 max 191 min
|
||||
Histogram: 1 0 0 0 3 1 0 2 0 1
|
||||
Neighs: 2800.88 ave 2903 max 2690 min
|
||||
Histogram: 1 1 0 0 1 2 1 0 1 1
|
||||
|
||||
Total # of neighbors = 22407
|
||||
Ave neighs/atom = 7.00219
|
||||
Neighbor list builds = 599
|
||||
Dangerous builds = 0
|
||||
|
||||
unfix 2
|
||||
|
||||
# data gathering run
|
||||
|
||||
reset_timestep 0
|
||||
|
||||
compute vacf all vacf
|
||||
fix 4 all ave/time 1 1 1 c_vacf[4] #file tmp.vacf
|
||||
|
||||
# factor of 0.5 is for 2d
|
||||
|
||||
fix 5 all vector 1 c_vacf[4]
|
||||
variable vacf equal 0.5*dt*trap(f_5)
|
||||
|
||||
thermo_style custom step temp c_vacf[4] v_vacf
|
||||
|
||||
# only need to run for 10K steps to make a good 100-frame movie
|
||||
|
||||
#dump 1 all custom 1 tmp.dump id type vx vy vz
|
||||
|
||||
#dump 2 all image 100 image.*.jpg type type zoom 1.6 adiam 1.2
|
||||
|
||||
thermo 1000
|
||||
run 100000
|
||||
Memory usage per processor = 2.29126 Mbytes
|
||||
Step Temp vacf[4] vacf
|
||||
0 0.97069909 1.9407915 0
|
||||
1000 0.98259938 0.068345562 0.21424576
|
||||
2000 0.98866167 0.028205164 0.24370013
|
||||
3000 0.98066292 0.008852823 0.27439588
|
||||
4000 0.97384109 0.011903564 0.3159275
|
||||
5000 0.97843004 0.019295534 0.33596598
|
||||
6000 0.98703537 0.01070801 0.34517088
|
||||
7000 0.97169186 -0.0082938435 0.33784119
|
||||
8000 0.9823893 0.038402174 0.32756669
|
||||
9000 0.9998457 0.045317593 0.33379383
|
||||
10000 0.98782869 0.027148675 0.34751149
|
||||
11000 0.99481941 0.035783937 0.36009047
|
||||
12000 0.9760981 -0.0010825507 0.36059769
|
||||
13000 0.97774297 0.048323885 0.36103752
|
||||
14000 0.96752038 0.0008189784 0.34988029
|
||||
15000 0.98697717 -0.0339338 0.35841003
|
||||
16000 0.98385955 0.03729417 0.36378228
|
||||
17000 0.9839555 -0.0063931744 0.37486488
|
||||
18000 0.98000182 0.065439765 0.39975619
|
||||
19000 0.96633821 0.0034363237 0.39585239
|
||||
20000 0.98641362 -0.020284 0.39696422
|
||||
21000 0.9763779 0.013683539 0.36183593
|
||||
22000 0.97984221 -0.0077108606 0.32642476
|
||||
23000 0.98384014 -0.030550764 0.32775468
|
||||
24000 0.97601102 -0.0047287909 0.3294707
|
||||
25000 0.99623187 0.00653461 0.34586445
|
||||
26000 0.98943691 -0.05047279 0.3283058
|
||||
27000 0.98992058 -0.01720223 0.30840611
|
||||
28000 0.97957751 0.020915942 0.3149002
|
||||
29000 0.99513582 0.03712206 0.30525251
|
||||
30000 0.99754125 -0.022509889 0.29511243
|
||||
31000 0.98894929 0.015289267 0.25586423
|
||||
32000 0.973493 0.015971435 0.25226411
|
||||
33000 0.99989261 0.026989142 0.29050941
|
||||
34000 0.97192218 0.043710515 0.29067058
|
||||
35000 0.99711642 0.047231436 0.27989734
|
||||
36000 0.97718259 0.0059969847 0.28843181
|
||||
37000 0.98194807 0.017440303 0.30325718
|
||||
38000 0.97195138 -0.040449666 0.29696592
|
||||
39000 0.98219017 0.0063692991 0.28915832
|
||||
40000 0.98039694 -0.0038122219 0.24799014
|
||||
41000 0.97621359 0.012624961 0.2374766
|
||||
42000 0.97460413 -0.0024187 0.24693474
|
||||
43000 0.9799912 0.015928618 0.26238505
|
||||
44000 0.96313376 -0.067284605 0.24397772
|
||||
45000 0.97643796 -0.0039001998 0.22733962
|
||||
46000 0.98641729 -0.026949085 0.24167989
|
||||
47000 0.97811939 -0.050859011 0.2335985
|
||||
48000 0.99744864 -0.008154229 0.2417371
|
||||
49000 0.97480356 -0.011051498 0.25474033
|
||||
50000 0.97841509 -0.00531423 0.25357072
|
||||
51000 0.97865859 0.067722096 0.25086864
|
||||
52000 0.97415415 0.015863025 0.2516842
|
||||
53000 0.97984491 0.021332829 0.28226376
|
||||
54000 0.99289379 -0.0192578 0.28300764
|
||||
55000 0.98606668 0.029307891 0.27592186
|
||||
56000 0.98585489 0.0062922121 0.2687204
|
||||
57000 0.98507959 -0.0068688582 0.27868708
|
||||
58000 0.98030805 0.013766115 0.31008116
|
||||
59000 0.98315137 0.033068034 0.32211415
|
||||
60000 0.98762585 0.050662295 0.30109082
|
||||
61000 0.96937507 -0.02797113 0.29968066
|
||||
62000 0.97194792 -0.0032022157 0.2866526
|
||||
63000 0.99877655 -0.010154313 0.31701083
|
||||
64000 0.98525211 -0.020415497 0.31774092
|
||||
65000 0.9833149 0.0087192442 0.31256891
|
||||
66000 0.97191797 0.0047184494 0.29880531
|
||||
67000 0.98479592 -0.010779275 0.294197
|
||||
68000 0.98418943 -0.035264623 0.29993828
|
||||
69000 0.96953928 -0.028114432 0.27403611
|
||||
70000 0.98373337 -0.057363336 0.25554163
|
||||
71000 0.98260952 0.048742037 0.27102884
|
||||
72000 0.98906053 0.010799224 0.26908376
|
||||
73000 0.99569597 -0.0092675754 0.26927752
|
||||
74000 0.97627362 0.013945821 0.2730712
|
||||
75000 0.97276792 0.015036012 0.25847255
|
||||
76000 0.97659072 -0.027078556 0.26783118
|
||||
77000 0.9807196 -0.044553679 0.25993053
|
||||
78000 0.97398601 -0.00027444729 0.26127735
|
||||
79000 0.98124212 -0.012488833 0.27454966
|
||||
80000 0.98506783 -0.015190822 0.2676633
|
||||
81000 0.97926561 -0.012755191 0.27046398
|
||||
82000 0.97906184 0.012564185 0.2835038
|
||||
83000 0.96540502 -0.007372877 0.29622738
|
||||
84000 0.98726761 0.021015365 0.32432233
|
||||
85000 0.98133061 0.020043402 0.3540913
|
||||
86000 0.99142106 0.025350024 0.36697674
|
||||
87000 0.97917566 0.0061562414 0.37456288
|
||||
88000 0.99391197 0.0068565008 0.39150922
|
||||
89000 0.98521911 0.015500816 0.38121119
|
||||
90000 0.97419059 0.00037609894 0.34181128
|
||||
91000 0.98687774 -0.0073221495 0.35316892
|
||||
92000 0.97816545 0.014057005 0.33181146
|
||||
93000 0.98734859 0.016570523 0.34546487
|
||||
94000 0.99116168 -0.0068196043 0.36316635
|
||||
95000 0.99982024 0.076723346 0.38376316
|
||||
96000 0.99232404 -0.048534983 0.38369657
|
||||
97000 0.97829693 0.0041180664 0.38022523
|
||||
98000 0.99878715 -0.00089133295 0.40289006
|
||||
99000 0.97026354 -0.0039532716 0.43650647
|
||||
100000 0.98911409 0.028647976 0.4499919
|
||||
Loop time of 10.5771 on 8 procs for 100000 steps with 3200 atoms
|
||||
|
||||
Pair time (%) = 4.88134 (46.1499)
|
||||
Neigh time (%) = 1.2657 (11.9664)
|
||||
Comm time (%) = 1.78371 (16.8638)
|
||||
Outpt time (%) = 0.0207323 (0.196011)
|
||||
Other time (%) = 2.62565 (24.8239)
|
||||
|
||||
Nlocal: 400 ave 410 max 389 min
|
||||
Histogram: 1 1 1 0 1 1 0 0 1 2
|
||||
Nghost: 205.375 ave 216 max 194 min
|
||||
Histogram: 1 0 0 2 2 0 1 0 0 2
|
||||
Neighs: 2818 ave 3010 max 2683 min
|
||||
Histogram: 2 0 2 0 1 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 22544
|
||||
Ave neighs/atom = 7.045
|
||||
Neighbor list builds = 12748
|
||||
Dangerous builds = 0
|
||||
Reference in New Issue
Block a user