# 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 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8.2645608e-24 298000 396.09547 343.80973 443.2879 2416.8629 -10149.843 -7732.9799 -332.27663 8.2645661e-24 299000 405.55442 367.87033 449.3781 2474.5788 -10209.026 -7734.4472 -123.2398 8.2645583e-24 300000 394.63029 309.97997 469.50595 2407.9228 -10141.805 -7733.8817 757.03411 8.2645733e-24 301000 393.71578 349.24463 490.48253 2402.3428 -10136.086 -7733.7432 476.8234 8.2645812e-24 302000 384.07144 342.10955 431.09535 2343.4957 -10077.615 -7734.1194 557.60759 8.2645448e-24 303000 389.77061 304.16714 489.09315 2378.2704 -10112.25 -7733.9797 515.21552 8.2645334e-24 304000 377.05163 326.48277 452.03931 2300.6628 -10034.316 -7733.6534 707.61199 8.2645482e-24 305000 380.08253 333.16569 441.20747 2319.1565 -10054.151 -7734.9948 498.57621 8.2645811e-24 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