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lammps/examples/HEAT/log.spce_ehex
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# energy flux into the reservoir
variable F equal 0.075
# timestep
variable dt equal 3.0
# simulation time for the production run (1 ns)
variable tprod equal 1000000
# total number of timesteps
variable Nprod equal floor(${tprod}/${dt})
variable Nprod equal floor(1000000/${dt})
variable Nprod equal floor(1000000/3)
# parameters for the SPC/E model
variable epsOO equal 0.15535
variable sigOO equal 3.166
variable theta equal 109.47
# long-range and short-range cutoffs, respectively
variable cutC equal (xhi-xlo)/2.
variable cutLJ equal 11
# specification of units, spatial dimensions, boundary conditions and atom-style
units real
dimension 3
boundary p p p
atom_style full
read_data "data.spce"
orthogonal box = (-12.6314 -12.6314 -25.2628) to (12.6314 12.6314 25.2628)
2 by 4 by 4 MPI processor grid
reading atoms ...
3072 atoms
reading velocities ...
3072 velocities
scanning bonds ...
2 = max bonds/atom
scanning angles ...
1 = max angles/atom
reading bonds ...
2048 bonds
reading angles ...
1024 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
# group atoms to molecules
group O type 2
1024 atoms in group O
group H type 1
2048 atoms in group H
group water type 1 2
3072 atoms in group water
# define the pair style with long-range Coulomb interaction
# and short-range LJ interaction
pair_style lj/cut/coul/long ${cutLJ} ${cutC}
pair_style lj/cut/coul/long 11 ${cutC}
pair_style lj/cut/coul/long 11 12.6314
pair_coeff 2 2 ${epsOO} ${sigOO}
pair_coeff 2 2 0.15535 ${sigOO}
pair_coeff 2 2 0.15535 3.166
pair_coeff 1 2 0 0
pair_coeff 1 1 0 0
# use Ewald summation with a precision of 1.e-5
kspace_style ewald 1.e-5
# use harmonic bonds between sites of a molecules
# NOTE: this will not have any effects as we use RATTLE to keep the bonds fixed,
# but it is recommended.
bond_style harmonic
angle_style harmonic
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 ${theta}
angle_coeff 1 100.0 109.47
# increase neigbor skin because of the large timestep
neighbor 4.5 bin
# use standard correction terms for the truncated tail of the LJ potential
pair_modify tail yes
variable Nsamp equal 10
variable Nrepeat equal floor(${Nprod}/${Nsamp})
variable Nrepeat equal floor(333333/${Nsamp})
variable Nrepeat equal floor(333333/10)
variable Nevery equal ${Nsamp}*${Nrepeat}
variable Nevery equal 10*${Nrepeat}
variable Nevery equal 10*33333
# compute the centre of mass velocity of the box (vcmx, vcmy, vcmz)
variable vcmx equal "vcm(all,x)"
variable vcmy equal "vcm(all,y)"
variable vcmz equal "vcm(all,z)"
variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
# compute temperature, pressure, potential energy, kinetic energy and total energy
compute cT all temp
compute cP all pressure thermo_temp
compute cPe all pe
compute cKe all ke
variable vE equal c_cKe+c_cPe
# specify the reservoir extents
variable Lz equal zhi-zlo
variable delta equal 4
variable dz equal ${Lz}/60
variable dz equal 50.5255/60
variable zlo_Thi equal -${Lz}/4.-${delta}/2.
variable zlo_Thi equal -50.5255/4.-${delta}/2.
variable zlo_Thi equal -50.5255/4.-4/2.
variable zhi_Thi equal ${zlo_Thi}+${delta}
variable zhi_Thi equal -14.631375+${delta}
variable zhi_Thi equal -14.631375+4
variable zlo_Tlo equal ${Lz}/4.-${delta}/2.
variable zlo_Tlo equal 50.5255/4.-${delta}/2.
variable zlo_Tlo equal 50.5255/4.-4/2.
variable zhi_Tlo equal ${zlo_Tlo}+${delta}
variable zhi_Tlo equal 10.631375+${delta}
variable zhi_Tlo equal 10.631375+4
# create regions of low and high temperature and apply thermostats
region Thi_region block INF INF INF INF ${zlo_Thi} ${zhi_Thi}
region Thi_region block INF INF INF INF -14.631375 ${zhi_Thi}
region Thi_region block INF INF INF INF -14.631375 -10.631375
region Tlo_region block INF INF INF INF ${zlo_Tlo} ${zhi_Tlo}
region Tlo_region block INF INF INF INF 10.631375 ${zhi_Tlo}
region Tlo_region block INF INF INF INF 10.631375 14.631375
# compute temperature of reservoirs using 3 degrees of freedom for every atom
compute cTlo water temp/region Tlo_region
compute cThi water temp/region Thi_region
# rescale temperature to correct for the constraint bonds (6 instead of 9 degrees of freedom per molecule)
variable Tlo_act equal c_cTlo/2*3
variable Thi_act equal c_cThi/2*3
# thermostat the reservoirs using the eHEX algorithm
# NOTE: add the keyword "hex" at the end of each of the two following lines
# if you want to use the HEX algorithm.
fix fHi all ehex 1 ${F} region Thi_region com constrain
fix fHi all ehex 1 0.075 region Thi_region com constrain
fix fLo all ehex 1 -${F} region Tlo_region com constrain
fix fLo all ehex 1 -0.075 region Tlo_region com constrain
# use velocity Verlet integration
fix fNVE all nve
# calculate the (kinetic) temperature from the kinetic
# energy per atom
# kB is Boltzmann's constant
# NOTE: For simplicity, we do not subtract the centre of mass
# velocity of the individual slabs in this example script.
# However, we did take this into account in the publication.
# (The differences are negligible for our setup.)
variable kB equal 0.001987204
compute ke water ke/atom
variable T atom c_ke/${kB}
variable T atom c_ke/0.001987204
# use RATTLE with a precision of 1.e-10
fix fRattle all rattle 1e-10 400 0 b 1 a 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
1024 = # of frozen angles
# output the timestep, temperatures (average, cold reservoir, hot reservoir), energies (kinetic, potential and total),
# pressure and squared com velocity every 100 timesteps
reset_timestep 0
timestep ${dt}
timestep 3
thermo_style custom step temp v_Tlo_act v_Thi_act ke pe etotal press v_vcm2
thermo_modify flush yes
thermo 1000
compute cchT all chunk/atom bin/1d z lower ${dz}
compute cchT all chunk/atom bin/1d z lower 0.842091666666667
fix fchT all ave/chunk ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_ehex
fix fchT all ave/chunk 10 ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_ehex
fix fchT all ave/chunk 10 33333 ${Nevery} cchT v_T file out.Tspce_ehex
fix fchT all ave/chunk 10 33333 333330 cchT v_T file out.Tspce_ehex
fix fE all ave/time 10 500 5000 v_vE file out.Espce_ehex
run ${Nprod}
run 333333
Ewald initialization ...
G vector (1/distance) = 0.234029
estimated absolute RMS force accuracy = 0.00363217
estimated relative force accuracy = 1.09382e-05
KSpace vectors: actual max1d max3d = 903 11 6083
kxmax kymax kzmax = 6 6 11
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 17.1314
ghost atom cutoff = 17.1314
binsize = 8.5657 -> bins = 3 3 6
Memory usage per processor = 8.42898 Mbytes
Step Temp Tlo_act Thi_act KinEng PotEng TotEng Press vcm2
0 399.28553 345.31026 514.38426 2436.3278 -10062.57 -7626.2426 316.77546 8.2636936e-24
1000 399.6682 350.66492 518.51571 2438.6627 -10064.857 -7626.1945 810.53354 8.3674222e-24
2000 396.4779 339.3864 407.97272 2419.1964 -10044.579 -7625.3825 460.55061 8.0803372e-24
3000 395.92531 330.6446 448.97382 2415.8247 -10041.36 -7625.5351 463.38456 8.1595614e-24
4000 409.17516 360.38407 463.71534 2496.6715 -10123.152 -7626.4802 1102.238 8.2702223e-24
5000 400.53481 368.14838 495.34136 2443.9505 -10071.338 -7627.3871 459.34194 8.2783341e-24
6000 398.97908 332.58923 492.80059 2434.4579 -10060.859 -7626.4014 54.132686 8.3068063e-24
7000 400.47957 338.32769 446.54739 2443.6135 -10069.419 -7625.8058 486.51352 8.1855175e-24
8000 387.79946 329.78505 426.39032 2366.243 -9991.5798 -7625.3368 122.09668 8.195384e-24
9000 405.40434 357.36778 488.18636 2473.663 -10099.409 -7625.746 369.18523 7.9704648e-24
10000 400.15215 363.426 462.54315 2441.6157 -10067.313 -7625.6977 139.29474 7.6478681e-24
11000 399.14925 337.7552 508.06841 2435.4962 -10060.746 -7625.2493 418.10063 7.6346817e-24
12000 393.84637 373.28607 458.46909 2403.1396 -10028.174 -7625.0348 1041.5395 7.7409609e-24
13000 396.82077 302.85657 457.76724 2421.2885 -10047.984 -7626.6954 1305.9164 7.6835847e-24
14000 401.45642 365.01054 495.21712 2449.5739 -10075.933 -7626.3591 526.97968 7.5104131e-24
15000 401.69507 341.91785 427.17725 2451.0301 -10076.876 -7625.8455 415.64129 7.6870869e-24
16000 399.06777 313.71421 490.04511 2434.999 -10060.503 -7625.5037 797.76607 7.6917718e-24
17000 401.35793 346.26296 472.48763 2448.9729 -10075.523 -7626.5505 56.041203 7.4420754e-24
18000 401.17586 361.74344 436.22786 2447.862 -10073.98 -7626.1182 1253.8589 7.6399755e-24
19000 400.86775 340.3354 461.90185 2445.9821 -10072.14 -7626.1576 19.322007 7.6407385e-24
20000 403.04183 373.78668 461.63844 2459.2477 -10086.03 -7626.7821 855.50585 7.4405054e-24
21000 407.13073 321.2654 482.55205 2484.197 -10110.973 -7626.7758 784.67746 7.4229952e-24
22000 395.49224 320.26036 477.02015 2413.1822 -10037.919 -7624.7372 136.66943 7.0700737e-24
23000 390.70367 330.46361 466.6239 2383.9637 -10009.159 -7625.195 569.45273 6.8462516e-24
24000 398.94315 331.51966 525.57944 2434.2386 -10060.396 -7626.1569 -335.49299 6.9410859e-24
25000 396.34735 323.8741 454.05214 2418.3998 -10044.638 -7626.238 356.85221 7.2332687e-24
26000 403.26348 329.59619 494.70221 2460.6001 -10087.282 -7626.6818 449.98659 7.0196976e-24
27000 395.97368 350.64775 454.65795 2416.1198 -10042.005 -7625.8852 870.94348 6.9121724e-24
28000 398.75695 329.9947 445.39014 2433.1025 -10059.388 -7626.2852 499.29574 6.9403516e-24
29000 401.1849 371.44607 445.48491 2447.9172 -10074.335 -7626.418 988.6286 6.9281631e-24
30000 393.56112 345.46687 452.42406 2401.399 -10026.981 -7625.5818 787.66489 6.6703134e-24
31000 398.55796 331.55113 487.85189 2431.8884 -10057.529 -7625.641 166.32327 6.6689185e-24
32000 403.4613 349.79884 477.53639 2461.8072 -10089.14 -7627.3331 1141.2975 7.0117113e-24
33000 414.21458 362.00189 505.64621 2527.4206 -10154.836 -7627.4151 1403.6786 7.0159013e-24
34000 401.44706 340.92014 445.76959 2449.5168 -10075.942 -7626.4249 627.52806 7.2180204e-24
35000 385.74819 335.32102 434.24611 2353.7267 -9978.0337 -7624.307 635.54437 7.5638984e-24
36000 405.10601 361.69158 464.92937 2471.8427 -10097.819 -7625.9764 553.32332 7.7141469e-24
37000 397.76375 341.8547 459.88862 2427.0423 -10052.632 -7625.59 269.24637 7.8741055e-24
38000 398.96174 337.60111 456.18721 2434.3521 -10060.2 -7625.8478 174.85985 8.1286051e-24
39000 393.82479 352.37463 450.25909 2403.0079 -10029.213 -7626.2049 1187.4008 8.672361e-24
40000 400.36675 348.9358 460.46364 2442.925 -10068.41 -7625.4851 485.07168 8.6522759e-24
41000 403.36947 358.51928 449.57887 2461.2468 -10087.033 -7625.7858 871.96877 8.729163e-24
42000 388.31358 342.69773 442.64189 2369.38 -9993.6819 -7624.3018 636.95092 8.9132525e-24
43000 395.17098 293.65068 452.82274 2411.2219 -10036.563 -7625.3412 564.05424 8.5574528e-24
44000 399.64727 355.81869 524.22619 2438.535 -10063.993 -7625.4584 757.70978 8.0806055e-24
45000 395.51996 324.71217 413.66421 2413.3513 -10038.06 -7624.7091 863.77464 8.025094e-24
46000 391.32666 313.75152 480.26208 2387.765 -10013.325 -7625.5597 399.83894 8.413524e-24
47000 400.76129 348.15878 443.3583 2445.3324 -10071.092 -7625.76 611.597 7.9488856e-24
48000 409.06205 344.05555 458.92887 2495.9813 -10121.841 -7625.8594 257.58313 7.8961787e-24
49000 407.43818 367.66261 489.07563 2486.0729 -10112.645 -7626.5723 474.21049 7.8853668e-24
50000 396.18008 321.97001 499.99213 2417.3792 -10043.143 -7625.7636 366.37899 7.8325352e-24
51000 408.9032 308.34332 442.79502 2495.0121 -10121.953 -7626.9406 241.38519 7.8928693e-24
52000 394.92404 354.1587 434.20561 2409.7152 -10035.345 -7625.63 304.23364 7.7944689e-24
53000 400.67392 345.66982 479.02455 2444.7993 -10070.352 -7625.5526 490.4518 8.2911037e-24
54000 396.58892 325.71159 469.32755 2419.8738 -10046.126 -7626.2526 768.74413 8.0366039e-24
55000 397.45024 360.57296 412.106 2425.1293 -10049.726 -7624.5971 -53.271271 7.7044426e-24
56000 391.8861 371.26965 471.73021 2391.1785 -10016.727 -7625.5485 856.92443 7.2756758e-24
57000 407.99884 335.86624 526.17846 2489.4939 -10116.291 -7626.7969 542.58751 7.136995e-24
58000 389.28281 332.40431 446.65683 2375.294 -10000.569 -7625.275 552.77599 6.6918796e-24
59000 396.14751 329.02753 490.83097 2417.1804 -10043.111 -7625.9308 1873.7076 7.0884545e-24
60000 400.48388 341.53138 469.88289 2443.6398 -10069.849 -7626.2097 866.78751 7.0077385e-24
61000 405.0529 360.40811 473.42837 2471.5186 -10098.085 -7626.5659 589.56864 7.2801999e-24
62000 402.80944 352.88699 458.8553 2457.8297 -10083.512 -7625.6821 931.53288 7.5975659e-24
63000 394.23154 365.89877 465.63434 2405.4897 -10030.388 -7624.8987 495.71886 7.5605967e-24
64000 402.70172 356.36226 483.96143 2457.1724 -10082.705 -7625.5326 652.6968 7.4810218e-24
65000 405.83402 372.15033 466.22488 2476.2848 -10102.939 -7626.6539 707.4654 7.4770847e-24
66000 402.83249 364.55904 429.24075 2457.9703 -10084.476 -7626.5061 189.74867 7.5223812e-24
67000 393.86151 356.7876 508.87718 2403.2319 -10028.311 -7625.0792 619.40063 7.2162359e-24
68000 394.04597 337.63039 477.20695 2404.3575 -10030.134 -7625.7766 370.54724 7.1200229e-24
69000 395.43022 365.07574 441.40661 2412.8037 -10039.307 -7626.5032 71.843512 7.3605622e-24
70000 401.20457 343.26271 477.7732 2448.0372 -10073.559 -7625.5221 165.48772 7.0785685e-24
71000 402.24809 344.81761 451.63484 2454.4045 -10080.232 -7625.8277 744.0284 7.2460812e-24
72000 399.55459 374.72185 448.9371 2437.9695 -10064.675 -7626.7056 272.84926 7.6144831e-24
73000 395.77443 380.61122 467.77232 2414.904 -10041.316 -7626.4125 645.93262 7.3997026e-24
74000 390.49062 347.8078 434.09228 2382.6637 -10008.374 -7625.7102 485.84117 7.4857321e-24
75000 402.36317 344.00711 467.78251 2455.1067 -10080.557 -7625.4506 827.68657 7.6638656e-24
76000 398.04237 343.92203 444.41844 2428.7424 -10053.548 -7624.8058 800.45171 7.6048201e-24
77000 405.26409 348.28239 458.88491 2472.8073 -10099.592 -7626.7844 981.02843 7.3224151e-24
78000 399.4194 321.49584 430.68752 2437.1446 -10062.896 -7625.7516 600.53295 7.3215622e-24
79000 403.53179 376.82783 421.80565 2462.2373 -10088.271 -7626.0338 455.28811 7.6692865e-24
80000 403.32714 366.12748 469.8043 2460.9886 -10087.918 -7626.9292 245.00002 7.6751832e-24
81000 392.21509 348.48805 432.11278 2393.1859 -10018.865 -7625.6786 166.58597 7.5191708e-24
82000 402.26796 367.04862 481.16174 2454.5257 -10080.408 -7625.8826 645.00409 7.2491634e-24
83000 396.32681 333.64229 454.79231 2418.2745 -10043.624 -7625.3499 1000.8329 7.0898852e-24
84000 396.69496 369.32897 520.98012 2420.5209 -10047.118 -7626.5967 867.6324 7.3128665e-24
85000 400.97936 328.83063 502.79303 2446.663 -10073.092 -7626.4287 676.86462 7.3327638e-24
86000 390.07415 322.61202 491.71376 2380.1225 -10004.873 -7624.7504 1325.0673 7.3283143e-24
87000 401.99526 324.1684 487.46124 2452.8618 -10078.775 -7625.9136 399.22408 7.597008e-24
88000 402.98644 401.0839 460.18142 2458.9097 -10084.956 -7626.0467 362.95913 7.4845633e-24
89000 400.83386 352.81777 456.38861 2445.7752 -10072.352 -7626.5772 183.87748 7.1810169e-24
90000 399.73934 337.97836 484.29339 2439.0968 -10065.83 -7626.7336 269.00825 7.2295514e-24
91000 397.65455 317.0225 493.96737 2426.376 -10052.281 -7625.9055 252.29482 7.1717719e-24
92000 403.29755 339.15515 487.69926 2460.808 -10086.755 -7625.9468 345.4829 7.2519632e-24
93000 393.48816 311.01308 462.07837 2400.9538 -10026.85 -7625.8963 1087.0615 6.9548881e-24
94000 398.27622 351.54184 490.12325 2430.1692 -10055.491 -7625.3214 47.073346 6.7970322e-24
95000 399.0935 334.61876 435.92656 2435.1561 -10060.151 -7624.9949 299.83321 6.7981252e-24
96000 395.53012 323.78287 432.75557 2413.4133 -10039.318 -7625.9043 -208.21009 6.596548e-24
97000 398.3106 332.10795 453.07308 2430.379 -10056.177 -7625.798 269.3525 6.4603022e-24
98000 393.00228 342.45211 441.02858 2397.9891 -10022.45 -7624.4611 162.65896 6.4161295e-24
99000 402.28099 363.11445 444.60687 2454.6052 -10080.921 -7626.3159 243.55067 6.1876996e-24
100000 393.02428 355.42659 414.49876 2398.1234 -10023.158 -7625.035 234.02585 5.8734288e-24
101000 407.27153 356.83347 474.54541 2485.0561 -10111.82 -7626.7637 908.44737 5.9505313e-24
102000 398.20342 347.43164 456.42536 2429.725 -10054.368 -7624.6434 923.66142 5.6405052e-24
103000 404.57968 312.04308 491.59336 2468.6312 -10095.413 -7626.782 691.26129 5.5554657e-24
104000 405.43656 370.15792 466.35062 2473.8597 -10100.037 -7626.1774 698.44015 5.643723e-24
105000 397.85337 345.93414 409.72358 2427.5891 -10053.577 -7625.9874 497.6322 5.5045434e-24
106000 387.35911 290.71163 460.62957 2363.5561 -9987.8121 -7624.2559 550.57687 5.074857e-24
107000 400.15652 281.24457 432.10967 2441.6423 -10067.86 -7626.2173 195.26601 5.029905e-24
108000 398.27224 368.48887 486.57848 2430.145 -10056.431 -7626.286 378.04138 4.8422966e-24
109000 396.9247 343.69642 471.52457 2421.9226 -10047.447 -7625.5248 360.74958 4.9975924e-24
110000 395.85201 343.42899 456.98661 2415.3774 -10040.905 -7625.5278 408.33877 5.4212292e-24
111000 402.25599 306.55664 513.38262 2454.4527 -10080.546 -7626.0937 492.44729 5.6617717e-24
112000 396.46861 335.49892 451.73627 2419.1397 -10045.068 -7625.9286 785.30259 5.5356068e-24
113000 402.30232 345.23699 514.30137 2454.7354 -10080.598 -7625.8624 131.29054 5.4836368e-24
114000 400.08702 339.87622 468.42054 2441.2183 -10067.168 -7625.95 968.41409 5.2913495e-24
115000 398.24539 350.00505 460.96395 2429.9811 -10055.92 -7625.9389 514.62142 5.3165576e-24
116000 405.38897 360.3222 473.93416 2473.5692 -10100.564 -7626.9943 846.62767 4.9387162e-24
117000 384.21971 284.45465 438.53162 2344.4004 -9969.9338 -7625.5335 391.03533 4.8069594e-24
118000 402.26326 374.64259 465.41914 2454.4971 -10079.461 -7624.9644 561.13242 5.0386599e-24
119000 400.59392 364.77068 426.56943 2444.3112 -10070.089 -7625.7783 1050.3472 5.1388448e-24
120000 394.94966 367.50544 464.98489 2409.8715 -10036.207 -7626.3353 435.53452 4.7605695e-24
121000 401.0263 341.41871 483.51635 2446.9495 -10072.156 -7625.2065 -248.22261 4.6905655e-24
122000 405.18187 365.88528 459.48636 2472.3056 -10098.464 -7626.1587 714.4055 4.8247332e-24
123000 393.15342 349.82187 464.48254 2398.9114 -10025.675 -7626.7635 894.9725 4.4392172e-24
124000 399.61053 314.48406 411.16635 2438.3108 -10063.983 -7625.6717 414.26792 4.4467168e-24
125000 401.41188 360.80671 427.86684 2449.3022 -10075.024 -7625.7222 661.76562 4.5418558e-24
126000 389.59988 322.77359 434.22566 2377.2287 -10001.795 -7624.5661 -6.6991611 4.3204896e-24
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306000 397.21703 349.69205 475.90382 2423.7064 -10050.585 -7626.8782 451.49664 2.493797e-24
307000 394.9687 325.97502 471.22207 2409.9877 -10035.267 -7625.2789 911.41151 2.6805479e-24
308000 400.24559 346.89356 468.83991 2442.1858 -10068.645 -7626.4593 584.10123 2.8721683e-24
309000 400.87683 333.19579 484.93965 2446.0374 -10071.793 -7625.7554 280.95614 3.017198e-24
310000 398.70629 366.31548 430.17831 2432.7934 -10057.58 -7624.7861 194.03866 2.9388208e-24
311000 395.29309 356.85212 454.73614 2411.967 -10038.462 -7626.4951 1513.012 2.8717806e-24
312000 395.86192 351.98923 445.75368 2415.4379 -10041.052 -7625.6138 697.147 2.8123105e-24
313000 398.91806 369.25296 480.25195 2434.0856 -10060.594 -7626.5088 1193.3774 3.0528649e-24
314000 397.46908 381.74368 479.89916 2425.2443 -10051.409 -7626.1645 970.96257 2.9432432e-24
315000 388.88575 385.65042 439.69937 2372.8713 -9998.409 -7625.5377 331.76518 2.8263791e-24
316000 402.51549 346.1234 453.29766 2456.0361 -10082.071 -7626.0352 648.57559 2.7960817e-24
317000 391.60087 338.87215 548.21915 2389.4381 -10014.296 -7624.8574 470.3507 2.8748585e-24
318000 415.90486 350.77177 482.47637 2537.7342 -10164.381 -7626.6471 98.356192 3.0352123e-24
319000 381.11161 339.62575 403.65411 2325.4357 -9950.4736 -7625.0379 812.66782 3.0714218e-24
320000 389.61697 337.65689 500.49824 2377.3329 -10002.527 -7625.1939 402.06942 3.1984594e-24
321000 389.22621 320.0831 462.64121 2374.9486 -10001.171 -7626.2227 702.28565 3.3334796e-24
322000 394.87373 330.47042 434.60642 2409.4082 -10036.661 -7627.2528 996.17425 3.0170861e-24
323000 404.11699 339.23872 481.88746 2465.808 -10092.887 -7627.0795 920.41355 2.9491648e-24
324000 402.88315 303.23277 452.18047 2458.2795 -10085.27 -7626.991 442.97341 2.7699513e-24
325000 392.17239 351.52226 461.91428 2392.9254 -10018.731 -7625.806 647.59343 2.7433186e-24
326000 399.27293 348.37925 477.42217 2436.2509 -10062.656 -7626.4056 625.12988 2.9478186e-24
327000 393.10449 325.10059 459.8579 2398.6128 -10026.09 -7627.4772 1401.8328 3.0083555e-24
328000 400.71355 342.21843 423.13161 2445.0412 -10071.682 -7626.6404 194.36793 2.966981e-24
329000 386.15577 340.00098 430.75104 2356.2137 -9980.7421 -7624.5284 173.23007 3.0620374e-24
330000 391.55319 327.96031 454.03452 2389.1472 -10015.532 -7626.3845 933.42231 3.1165707e-24
331000 395.1642 344.77984 457.7902 2411.1806 -10037.989 -7626.8089 830.00999 3.1392669e-24
332000 398.81926 369.59815 468.47746 2433.4827 -10060.498 -7627.0153 608.22167 3.1896179e-24
333000 400.77871 322.4412 422.66428 2445.4387 -10071.061 -7625.6218 444.52956 2.9744079e-24
333333 394.00501 321.40483 494.893 2404.1075 -10030.441 -7626.3333 781.5773 2.92248e-24
Loop time of 1905.78 on 32 procs for 333333 steps with 3072 atoms
Performance: 45.336 ns/day, 0.529 hours/ns, 174.907 timesteps/s
100.0% CPU use with 32 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 491.27 | 637.64 | 789.54 | 375.9 | 33.46
Bond | 0.15629 | 0.22951 | 0.30402 | 6.5 | 0.01
Kspace | 562.21 | 704.47 | 846.18 | 336.0 | 36.97
Neigh | 56.401 | 56.567 | 56.745 | 1.5 | 2.97
Comm | 132.58 | 157.08 | 174.05 | 98.4 | 8.24
Output | 0.079991 | 0.080906 | 0.088337 | 0.5 | 0.00
Modify | 338.14 | 339.52 | 341.13 | 5.1 | 17.82
Other | | 10.18 | | | 0.53
Nlocal: 96 ave 111 max 84 min
Histogram: 2 4 0 10 3 5 2 4 1 1
Nghost: 8407.69 ave 8550 max 8297 min
Histogram: 2 1 9 1 8 2 5 1 2 1
Neighs: 96320.8 ave 119221 max 72553 min
Histogram: 2 3 4 4 3 3 4 4 2 3
Total # of neighbors = 3082264
Ave neighs/atom = 1003.34
Ave special neighs/atom = 2
Neighbor list builds = 14579
Dangerous builds = 0
Total wall time: 0:31:45
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