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LAMMPS (30 Aug 2013)
Reading data file ...
orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215)
4 by 1 by 1 MPI processor grid
2016 atoms
2016 velocities
Lattice spacing in x,y,z = 5.405 5.405 5.405
1728 atoms in group internal
288 atoms in group ghost
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
ATC: created faceset obndy with 2 faces
ATC: created faceset lbndy with 1 faces
ATC: created faceset rbndy with 1 faces
ATC: created nodeset lbc with 1 nodes
ATC: created nodeset rbc with 1 nodes
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 53.7491 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -3635.4921 -3841.4065 412.06718 39.976852 20
100 1.1 -3633.2821 -3735.9436 412.06718 19.931021 20
200 2.2 -3633.7032 -3745.5364 412.06718 21.711641 20
300 3.3 -3633.3886 -3737.9656 412.06718 20.30289 20
400 4.3 -3633.276 -3743.2469 412.06718 21.350106 20
Loop time of 4.33032 on 4 procs for 400 steps with 2016 atoms
Pair time (%) = 2.08775 (48.2123)
Neigh time (%) = 0.859781 (19.8549)
Comm time (%) = 0.397764 (9.18557)
Outpt time (%) = 0.00166154 (0.0383699)
Other time (%) = 0.983365 (22.7088)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5411 ave 6594 max 4228 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 153096 ave 168828 max 137834 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 306192 ave 336609 max 275767 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 1224770
Ave neighs/atom = 607.525
Neighbor list builds = 40
Dangerous builds = 0
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 60.4959 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -3633.276 -3743.2469 412.06718 21.350106 20
100 1.2 -3633.0184 -3737.5606 433.0597 20.296137 21.709743
200 2.3 -3630.978 -3736.759 437.07782 20.536657 21.889764
300 3.5 -3630.2807 -3738.4664 441.08703 21.003524 22.069386
400 4.7 -3628.7648 -3738.253 445.01494 21.256382 22.245365
500 5.8 -3628.6774 -3736.2098 448.44051 20.876689 22.398838
600 7 -3629.0146 -3738.7086 451.21751 21.296345 22.523254
700 8.2 -3629.4762 -3735.9701 453.6179 20.675069 22.630797
800 9.3 -3628.5517 -3737.9603 455.96852 21.240918 22.73611
900 10 -3627.9946 -3734.9525 458.36001 20.765138 22.843254
1000 12 -3627.1175 -3734.63 460.8795 20.872814 22.956133
1100 13 -3625.5617 -3736.2377 463.50068 21.486986 23.073567
1200 14 -3625.1174 -3735.9751 466.03 21.522261 23.186887
1300 15 -3623.7322 -3738.0095 468.52626 22.186143 23.298725
1400 16 -3622.477 -3733.4261 471.32308 21.540006 23.424029
1500 17 -3620.9818 -3734.3366 474.23412 22.007035 23.55445
1600 19 -3619.2598 -3731.8302 477.03372 21.854767 23.679878
1700 20 -3617.6892 -3731.965 479.84714 22.185839 23.805926
1800 21 -3616.4338 -3730.6552 482.89708 22.175296 23.94257
1900 22 -3614.9486 -3731.4426 485.8722 22.616502 24.075862
2000 23 -3612.9578 -3730.0656 488.82273 22.735673 24.208052
2100 25 -3611.6636 -3730.1037 491.71943 22.994329 24.337831
2200 26 -3609.638 -3726.0041 494.55968 22.591684 24.465081
2300 27 -3607.7636 -3726.2043 497.44291 22.994443 24.594256
2400 28 -3606.1931 -3729.5114 500.355 23.9414 24.724724
2500 29 -3605.654 -3728.5288 502.92122 23.85529 24.839697
2600 31 -3604.6683 -3726.5822 505.03954 23.668739 24.934602
2700 32 -3603.4727 -3727.5047 507.08456 24.079967 25.026224
2800 33 -3601.3844 -3722.0574 509.55631 23.42783 25.136963
2900 34 -3599.1203 -3724.1692 512.37703 24.277383 25.263338
3000 35 -3597.4403 -3722.913 515.29334 24.359653 25.393995
3100 36 -3596.4637 -3721.0822 517.95476 24.193817 25.513233
3200 38 -3595.7063 -3720.5662 520.17135 24.240706 25.612541
3300 39 -3594.7208 -3723.5103 522.05786 25.003593 25.697061
3400 40 -3595.1342 -3723.1049 523.68038 24.844616 25.769754
3500 41 -3594.1992 -3722.8206 524.96184 24.970947 25.827166
3600 42 -3592.921 -3718.6757 526.62229 24.414414 25.901558
3700 44 -3592.0787 -3722.0021 528.37927 25.223739 25.980275
3800 45 -3591.4326 -3720.3866 529.9943 25.035536 26.052632
3900 46 -3591.1339 -3719.2518 531.21478 24.873215 26.107312
4000 47 -3588.7466 -3717.6921 532.70635 25.033882 26.174138
4100 48 -3586.8667 -3716.2661 534.88978 25.121998 26.27196
4200 49 -3585.4841 -3715.0705 537.1895 25.158292 26.374993
4300 51 -3583.4751 -3715.4056 539.48252 25.613395 26.477725
4400 52 -3582.8059 -3716.1375 541.63579 25.885404 26.574196
4500 53 -3582.2104 -3717.0156 543.25614 26.171504 26.646792
4600 54 -3580.8062 -3712.9347 545.04092 25.65184 26.726754
4700 55 -3579.0105 -3714.252 547.03816 26.256204 26.816235
4800 57 -3577.652 -3714.1416 549.10337 26.49851 26.908761
4900 58 -3576.446 -3714.0514 551.00751 26.715137 26.994071
5000 59 -3574.4655 -3713.6631 553.07998 27.024264 27.086922
Loop time of 59.0454 on 4 procs for 5000 steps with 2016 atoms
Pair time (%) = 25.6065 (43.3675)
Neigh time (%) = 10.7644 (18.2308)
Comm time (%) = 5.77386 (9.77869)
Outpt time (%) = 0.0382836 (0.0648377)
Other time (%) = 16.8623 (28.5582)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5411 ave 6594 max 4228 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 152764 ave 169189 max 136700 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 305528 ave 336475 max 273769 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 1222110
Ave neighs/atom = 606.205
Neighbor list builds = 500
Dangerous builds = 0
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