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lammps/examples/HEAT/log.spce_hex
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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 ${theta}
angle_coeff 1 100.0 109.47
# use standard correction terms for the truncated tail of the LJ potential
pair_modify tail yes
# increase neigbor skin because of the large timestep
neighbor 4.5 bin
variable Nsamp equal 10
variable Nrepeat equal floor(${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 ${F} region Thi_region com constrain hex
fix fHi all ehex 1 0.075 region Thi_region com constrain hex
fix fLo all ehex 1 -${F} region Tlo_region com constrain hex
fix fLo all ehex 1 -0.075 region Tlo_region com constrain hex
# 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_hex
fix fchT all ave/chunk 10 ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_hex
fix fchT all ave/chunk 10 33333 ${Nevery} cchT v_T file out.Tspce_hex
fix fchT all ave/chunk 10 33333 333330 cchT v_T file out.Tspce_hex
fix fE all ave/time 10 500 5000 v_vE file out.Espce_hex
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 408.95549 362.43567 501.1829 2495.3311 -10123.25 -7627.9188 213.21196 8.2636826e-24
2000 407.76706 327.32795 475.04683 2488.0797 -10116.724 -7628.6441 515.85498 8.2637003e-24
3000 404.17656 328.39288 465.74678 2466.1714 -10092.952 -7626.7805 1018.4711 8.2637905e-24
4000 395.63918 314.76443 475.86825 2414.0787 -10040.238 -7626.1595 -314.93352 8.2637714e-24
5000 400.45293 322.89398 466.20682 2443.4509 -10071.254 -7627.8032 540.52556 8.263785e-24
6000 397.4985 356.00319 458.4864 2425.4238 -10054.401 -7628.9767 927.07005 8.2637319e-24
7000 398.06805 348.57818 429.25234 2428.8991 -10056.874 -7627.9745 796.67299 8.2637356e-24
8000 392.11696 321.54288 455.29804 2392.5872 -10019.888 -7627.3008 521.59927 8.2637327e-24
9000 399.83694 367.58704 431.81964 2439.6923 -10068.028 -7628.3354 617.93129 8.2637e-24
10000 389.57167 327.39661 448.50635 2377.0566 -10005.42 -7628.3639 221.25986 8.2636912e-24
11000 401.45824 387.48254 496.15108 2449.585 -10079.26 -7629.6752 -103.92476 8.2637123e-24
12000 405.48482 381.54583 445.59512 2474.1541 -10104.299 -7630.1448 1008.1215 8.2636789e-24
13000 396.98637 390.67892 448.86134 2422.299 -10052.825 -7630.5263 205.61453 8.2636741e-24
14000 397.6922 348.69762 442.17789 2426.6057 -10056.551 -7629.9453 887.3048 8.263628e-24
15000 389.66173 354.52184 388.13667 2377.6061 -10008.305 -7630.6992 121.56817 8.2635999e-24
16000 401.36841 356.73003 448.75459 2449.0369 -10081.197 -7632.1604 445.50568 8.2635581e-24
17000 407.54931 350.93807 433.65799 2486.7511 -10119.92 -7633.1688 924.99137 8.2635696e-24
18000 401.13481 326.26158 434.82289 2447.6116 -10080.02 -7632.4087 545.58495 8.263567e-24
19000 394.38111 318.92033 517.51619 2406.4024 -10038.405 -7632.0025 3.828149 8.2635739e-24
20000 391.30256 337.66599 449.90188 2387.618 -10019.67 -7632.0516 693.94255 8.2635881e-24
21000 399.1952 313.28576 474.08668 2435.7766 -10068.881 -7633.104 883.23062 8.2635454e-24
22000 410.03813 354.52597 472.93137 2501.9371 -10135.778 -7633.8406 713.38728 8.2636559e-24
23000 401.44282 344.99613 492.71442 2449.491 -10082.955 -7633.464 959.09393 8.2636484e-24
24000 401.36494 336.41645 416.70271 2449.0158 -10084.536 -7635.5202 379.6687 8.2636939e-24
25000 397.3905 356.93702 417.4757 2424.7648 -10059.166 -7634.4013 9.4815402 8.2637192e-24
26000 400.23988 343.57277 430.07257 2442.1509 -10076.962 -7634.8114 778.13747 8.2637448e-24
27000 404.7058 402.02403 467.22557 2469.4007 -10105.928 -7636.527 1058.386 8.2637566e-24
28000 390.25154 364.99878 495.34982 2381.2049 -10016.419 -7635.2139 1080.4999 8.2637489e-24
29000 391.4133 360.55619 459.25074 2388.2936 -10023.522 -7635.2285 608.79953 8.2637048e-24
30000 401.43341 359.32597 475.75694 2449.4336 -10087.103 -7637.6699 1181.7254 8.2636171e-24
31000 410.20625 357.8459 476.87738 2502.9629 -10140.616 -7637.6535 157.40917 8.2636479e-24
32000 398.66325 323.62162 452.85356 2432.5308 -10069.996 -7637.465 680.03303 8.2636334e-24
33000 389.7502 345.63304 499.70088 2378.1459 -10016.009 -7637.8636 688.33171 8.2636501e-24
34000 393.93633 341.14525 419.90896 2403.6885 -10041.074 -7637.385 366.42613 8.2637109e-24
35000 388.94933 338.42961 482.68949 2373.2592 -10012.136 -7638.8772 142.885 8.2638248e-24
36000 388.02702 345.04214 447.2788 2367.6315 -10006.3 -7638.6681 838.89823 8.263869e-24
37000 398.15249 351.05556 456.39805 2429.4143 -10068.412 -7638.9974 150.14282 8.2637612e-24
38000 402.83115 308.0906 452.25668 2457.9621 -10096.465 -7638.5026 709.74726 8.2637503e-24
39000 403.00784 333.14445 469.30889 2459.0403 -10097.76 -7638.7196 1321.8073 8.263693e-24
40000 402.28703 325.16284 475.81211 2454.6421 -10094.57 -7639.9275 501.08199 8.2636915e-24
41000 390.52404 291.83219 510.00424 2382.8676 -10023.072 -7640.2045 934.12018 8.2636618e-24
42000 389.0047 364.54323 455.44916 2373.597 -10013.789 -7640.1916 510.00764 8.2636582e-24
43000 404.04876 361.47688 467.57018 2465.3917 -10106.416 -7641.0244 901.35398 8.2636626e-24
44000 395.02967 348.03324 454.835 2410.3597 -10051.15 -7640.7901 596.01916 8.2637136e-24
45000 399.64041 307.01208 458.80168 2438.4932 -10079.598 -7641.1052 327.8297 8.2637381e-24
46000 395.38095 341.26584 493.4372 2412.5031 -10054.737 -7642.2343 349.5963 8.2637966e-24
47000 390.02957 345.72337 428.33013 2379.8505 -10021.609 -7641.7582 1733.5232 8.2637663e-24
48000 405.27371 357.46809 426.94549 2472.866 -10115.762 -7642.8964 587.69385 8.2637927e-24
49000 390.96844 359.02822 444.45547 2385.5792 -10027.241 -7641.6613 529.34881 8.2638203e-24
50000 398.02026 323.2325 474.09348 2428.6075 -10072.249 -7643.6417 859.17743 8.2638052e-24
51000 409.47764 334.83525 459.6816 2498.5171 -10143.037 -7644.5197 882.87259 8.2637846e-24
52000 397.97844 299.62548 453.42619 2428.3523 -10071.921 -7643.5686 615.38909 8.2637405e-24
53000 403.29291 353.10266 469.67277 2460.7796 -10106.463 -7645.683 1438.6929 8.2636974e-24
54000 403.64814 323.45099 466.86747 2462.9472 -10108.24 -7645.293 695.79243 8.2636476e-24
55000 390.53066 327.78611 443.31311 2382.908 -10027.345 -7644.4367 208.51316 8.2636746e-24
56000 394.48798 319.42651 433.73058 2407.0545 -10052.833 -7645.7788 816.79561 8.2636745e-24
57000 395.79064 369.56503 466.27911 2415.0029 -10060.544 -7645.5406 706.89374 8.2636544e-24
58000 400.84677 378.56404 478.60546 2445.854 -10091.523 -7645.6693 315.62704 8.263686e-24
59000 395.41467 343.93214 421.24045 2412.7089 -10059.816 -7647.1072 839.21878 8.2636771e-24
60000 397.41234 345.16324 502.45313 2424.8981 -10072.482 -7647.5841 498.68229 8.2636958e-24
61000 387.88081 294.26428 433.60646 2366.7394 -10013.264 -7646.5243 65.803393 8.2636783e-24
62000 400.3606 358.33091 434.22631 2442.8876 -10089.918 -7647.0308 214.02783 8.2636568e-24
63000 399.90474 349.52556 443.04081 2440.106 -10088.52 -7648.4145 427.79655 8.2635932e-24
64000 402.3636 321.48649 466.43244 2455.1093 -10103.607 -7648.4976 386.97717 8.2636017e-24
65000 388.4304 326.5171 443.30174 2370.0929 -10018.467 -7648.3743 127.04554 8.2636425e-24
66000 410.24127 331.72631 493.82163 2503.1766 -10152.646 -7649.4697 517.54865 8.2637075e-24
67000 396.9793 302.20693 559.22218 2422.2558 -10071.905 -7649.6488 209.28221 8.2637574e-24
68000 397.34042 381.72785 457.29533 2424.4593 -10073.949 -7649.4899 807.40949 8.2637293e-24
69000 391.36594 338.53088 444.88257 2388.0047 -10038.469 -7650.4646 547.66867 8.2637245e-24
70000 394.73445 378.46164 460.59938 2408.5583 -10058.455 -7649.8969 221.74279 8.2637143e-24
71000 398.65869 330.20631 446.4648 2432.503 -10083.219 -7650.7158 251.02858 8.2636921e-24
72000 400.84418 359.38912 496.83716 2445.8382 -10097.327 -7651.4891 392.14417 8.263673e-24
73000 396.07349 376.45322 431.91689 2416.7288 -10067.651 -7650.9218 1214.9382 8.2636748e-24
74000 404.77827 327.12692 451.59795 2469.843 -10122.675 -7652.832 701.81547 8.2637129e-24
75000 399.23023 322.07838 499.31558 2435.9904 -10088.126 -7652.1356 593.48316 8.2637515e-24
76000 395.24143 357.27737 410.08832 2411.6518 -10064.192 -7652.5403 1104.5215 8.2637136e-24
77000 396.67907 365.63782 438.94261 2420.4239 -10073.265 -7652.8416 726.07947 8.263682e-24
78000 393.96128 373.2248 430.76311 2403.8407 -10058.195 -7654.3543 515.10236 8.2636858e-24
79000 393.30172 343.99468 486.36495 2399.8163 -10052.511 -7652.6948 892.15891 8.2637334e-24
80000 393.55203 362.46411 424.30426 2401.3436 -10056.049 -7654.7058 714.32756 8.2637672e-24
81000 403.16031 363.34871 426.45664 2459.9706 -10114.788 -7654.8176 213.84624 8.2636596e-24
82000 389.65866 317.73614 416.11421 2377.5873 -10032.291 -7654.7035 262.56608 8.2636798e-24
83000 393.21909 330.65606 437.35057 2399.3121 -10053.146 -7653.8343 210.09469 8.2636918e-24
84000 398.27532 335.60609 471.48618 2430.1638 -10085.74 -7655.5758 834.46592 8.2637447e-24
85000 387.82124 302.77644 488.41406 2366.3759 -10020.661 -7654.2854 807.71014 8.263719e-24
86000 393.47457 335.11044 438.92233 2400.8709 -10056.842 -7655.9711 484.75416 8.263745e-24
87000 403.00582 328.26363 452.36381 2459.028 -10115.23 -7656.2016 758.13619 8.2636842e-24
88000 406.61793 380.16834 463.52086 2481.068 -10139.846 -7658.7778 698.97536 8.2636404e-24
89000 399.61083 354.93779 498.33374 2438.3127 -10096.456 -7658.1436 695.39104 8.2636345e-24
90000 393.17303 362.73734 470.83671 2399.031 -10057.285 -7658.2541 361.45581 8.2636763e-24
91000 399.45117 368.49392 496.94881 2437.3385 -10095.429 -7658.0906 668.32122 8.2635846e-24
92000 399.04433 352.10655 454.30239 2434.856 -10092.954 -7658.0982 289.82822 8.2635253e-24
93000 395.35025 345.52216 472.1327 2412.3158 -10069.85 -7657.5347 347.19697 8.2635497e-24
94000 404.68141 363.43683 470.23593 2469.2519 -10129.523 -7660.2709 581.20908 8.2635791e-24
95000 396.93787 380.17308 507.70163 2422.003 -10081.388 -7659.3851 865.76441 8.263647e-24
96000 403.49851 327.44245 438.9928 2462.0342 -10122.29 -7660.2558 715.42019 8.2635615e-24
97000 394.48997 336.39483 432.25803 2407.0666 -10067.139 -7660.0723 525.86352 8.2636098e-24
98000 381.70843 348.40989 448.02978 2329.0773 -9988.9847 -7659.9074 957.4232 8.2635917e-24
99000 395.60577 324.03314 524.41801 2413.8749 -10074.554 -7660.6788 -78.713018 8.2635994e-24
100000 391.4379 329.04642 459.47213 2388.4438 -10049.065 -7660.621 284.94062 8.2635869e-24
101000 400.84861 351.2835 445.97482 2445.8653 -10106.966 -7661.1011 602.28405 8.263514e-24
102000 391.57154 303.61809 458.52383 2389.2592 -10050.287 -7661.0282 214.06179 8.2635168e-24
103000 399.48144 323.14367 433.64948 2437.5232 -10099.345 -7661.8217 1414.3599 8.2635826e-24
104000 403.91297 352.82436 483.24961 2464.5631 -10128.039 -7663.4757 402.00008 8.2636057e-24
105000 399.44161 312.26084 493.93718 2437.2801 -10101.003 -7663.7228 504.67201 8.2636064e-24
106000 402.95299 308.09393 478.59661 2458.7056 -10121.59 -7662.8843 97.701725 8.2636229e-24
107000 392.07106 304.14376 438.71809 2392.3071 -10055.345 -7663.0381 252.79829 8.2636327e-24
108000 393.70287 346.41411 459.28468 2402.264 -10066.724 -7664.4599 887.00705 8.2636671e-24
109000 391.47643 308.81161 501.50488 2388.6788 -10052.91 -7664.2308 326.77367 8.2636442e-24
110000 403.70435 315.5849 464.09377 2463.2902 -10128.673 -7665.3827 -5.6251063 8.2635781e-24
111000 394.85248 346.14815 503.04687 2409.2785 -10074.267 -7664.9887 -138.63914 8.263596e-24
112000 399.46953 349.4274 430.61396 2437.4505 -10105.053 -7667.6029 446.93 8.2636098e-24
113000 390.96228 333.13036 421.74225 2385.5416 -10051.415 -7665.8736 1197.2272 8.2636064e-24
114000 400.87912 343.79219 479.14529 2446.0514 -10113.317 -7667.2661 375.41621 8.2636857e-24
115000 394.39043 352.97725 447.26251 2406.4592 -10073.998 -7667.5392 207.19142 8.263697e-24
116000 396.84629 318.40188 414.17025 2421.4442 -10089.19 -7667.7455 501.58224 8.263681e-24
117000 390.92085 356.0007 426.48853 2385.2888 -10052.827 -7667.5383 -111.31242 8.2636904e-24
118000 393.71794 318.11416 469.51592 2402.3559 -10070.578 -7668.2216 333.42163 8.2636139e-24
119000 386.65863 334.63961 495.60868 2359.282 -10026.953 -7667.6713 466.00594 8.2636047e-24
120000 393.75255 327.86854 479.21179 2402.5671 -10070.921 -7668.3536 340.30475 8.263651e-24
121000 387.80309 281.41022 450.15501 2366.2652 -10035.438 -7669.1728 416.934 8.2637149e-24
122000 398.51867 389.36572 476.41914 2431.6486 -10101.155 -7669.5067 918.52662 8.2637777e-24
123000 408.95841 322.05456 520.74629 2495.349 -10166.644 -7671.2955 607.79453 8.2637831e-24
124000 396.82158 333.96653 488.57211 2421.2934 -10092.448 -7671.1545 747.44253 8.2637656e-24
125000 408.21373 338.9252 413.6189 2490.8051 -10161.917 -7671.1115 681.44287 8.2637561e-24
126000 384.51254 345.26425 439.77203 2346.1871 -10016.103 -7669.9163 55.80732 8.2637973e-24
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306000 403.40825 366.43922 479.23566 2461.4835 -10197.598 -7736.1146 -70.562613 8.2646162e-24
307000 391.4093 327.63056 443.37712 2388.2692 -10124.423 -7736.1535 501.79005 8.2645942e-24
308000 387.49936 355.06856 539.02026 2364.4119 -10100.67 -7736.2578 894.14562 8.264578e-24
309000 400.22623 370.21436 455.2524 2442.0676 -10179.41 -7737.3425 23.228591 8.2645348e-24
310000 393.47325 373.38423 433.88319 2400.8629 -10138.1 -7737.2372 351.65893 8.2645142e-24
311000 392.37405 339.33063 408.0325 2394.1559 -10131.694 -7737.538 961.25355 8.264554e-24
312000 385.90975 329.02683 461.16365 2354.7125 -10090.947 -7736.2342 589.16035 8.2645679e-24
313000 395.24192 349.35628 474.55861 2411.6548 -10150.814 -7739.1592 205.42197 8.2645342e-24
314000 385.27186 342.75249 435.65557 2350.8203 -10088.721 -7737.9003 332.91246 8.2645559e-24
315000 395.47642 337.67281 430.71992 2413.0857 -10152.228 -7739.1422 531.44453 8.2645701e-24
316000 389.26105 333.46025 449.39932 2375.1612 -10114.153 -7738.9921 -47.00791 8.2645052e-24
317000 391.4451 349.7595 435.2089 2388.4877 -10127.803 -7739.3155 1180.9782 8.2644829e-24
318000 391.09544 307.36964 441.56618 2386.3541 -10125.476 -7739.122 104.73629 8.2644945e-24
319000 390.9058 317.87654 440.72129 2385.197 -10126.801 -7741.6036 361.34383 8.2644429e-24
320000 384.79724 320.26734 491.85426 2347.9243 -10088.296 -7740.3722 443.56585 8.2644308e-24
321000 391.36239 327.13545 446.2889 2387.983 -10129.23 -7741.2466 595.50022 8.2644085e-24
322000 388.31021 327.03244 436.38551 2369.3595 -10110.776 -7741.4166 354.24786 8.2644381e-24
323000 389.51774 322.90841 516.66529 2376.7275 -10117.848 -7741.1203 668.08437 8.264442e-24
324000 385.7225 327.82488 467.80806 2353.57 -10095.65 -7742.0805 54.848914 8.2643455e-24
325000 379.5928 336.90832 386.27249 2316.1683 -10057.439 -7741.2702 48.389722 8.2643708e-24
326000 386.69257 347.16202 453.93952 2359.4891 -10102.014 -7742.5254 433.68555 8.2644532e-24
327000 393.22547 361.28156 432.71447 2399.351 -10142.847 -7743.4961 1055.6935 8.2644952e-24
328000 389.20379 350.69102 415.12594 2374.8118 -10117.855 -7743.0431 1358.5483 8.2645242e-24
329000 391.52016 344.35617 430.68101 2388.9456 -10131.913 -7742.9672 1061.7888 8.2645204e-24
330000 380.0051 317.25415 422.53892 2318.684 -10062.066 -7743.382 794.49364 8.2644049e-24
331000 387.38737 324.04786 390.41016 2363.7286 -10107.725 -7743.9965 1348.1281 8.2644758e-24
332000 391.77155 349.33971 466.67126 2390.4796 -10135.431 -7744.9516 248.40722 8.2644493e-24
333000 385.52137 343.14164 416.95616 2352.3427 -10097.324 -7744.9809 -257.52237 8.2645218e-24
333333 392.07117 337.35735 449.63887 2392.3078 -10139.176 -7746.8685 204.81545 8.2645448e-24
Loop time of 1891.87 on 32 procs for 333333 steps with 3072 atoms
Performance: 45.669 ns/day, 0.526 hours/ns, 176.193 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 | 490.28 | 639.94 | 790.46 | 380.4 | 33.83
Bond | 0.168 | 0.22874 | 0.34386 | 8.5 | 0.01
Kspace | 562.73 | 705.09 | 841.14 | 343.8 | 37.27
Neigh | 56.376 | 56.511 | 56.595 | 0.9 | 2.99
Comm | 135.4 | 152.15 | 172.14 | 94.3 | 8.04
Output | 0.0782 | 0.079079 | 0.087162 | 0.5 | 0.00
Modify | 327.37 | 328.26 | 329.41 | 3.4 | 17.35
Other | | 9.6 | | | 0.51
Nlocal: 96 ave 116 max 81 min
Histogram: 4 0 5 3 9 3 4 3 0 1
Nghost: 8408.75 ave 8497 max 8297 min
Histogram: 2 1 1 3 6 7 2 3 3 4
Neighs: 96402.1 ave 126185 max 66771 min
Histogram: 1 0 8 2 7 4 1 5 2 2
Total # of neighbors = 3084867
Ave neighs/atom = 1004.19
Ave special neighs/atom = 2
Neighbor list builds = 14509
Dangerous builds = 0
Total wall time: 0:31:31
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