#------------------------------------------------------------------------------- # Stage 2.2: Compress Layer #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.1 line fast reset_timestep 0 displace_atoms all move 0.0 0.0 40.429117042726347 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=42.2391904511263 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=80.7608096343263 run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 8.397 | 8.829 | 9.167 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 0 1e-06 5556404.3 62917.216 1.0460322 0 12465.063 1676.369 0 0 1718784.5 -8929.6417 0 0 1723996.3 0 Loop time of 3.65575e-06 on 8 procs for 0 steps with 6600 atoms 109.4% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.656e-06 | | |100.00 Nlocal: 825 ave 876 max 776 min Histogram: 1 1 0 0 2 1 1 1 0 1 Nghost: 7596.25 ave 7755 max 7393 min Histogram: 1 1 0 2 0 0 0 0 2 2 Neighs: 453320 ave 558329 max 359271 min Histogram: 2 2 0 0 0 0 0 1 2 1 Total # of neighbors = 3626563 Ave neighs/atom = 549.47924 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 print "BEFORE MINIMIZE WITH VARIABLE INDENTER" BEFORE MINIMIZE WITH VARIABLE INDENTER print "zlow=${lowz}" zlow=42.2391904511263 print "zhigh=${highz}" zhigh=80.7608096343263 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 80.756958453637338 hi units box fix lower all indent 10.0 plane z 42.243041546362647 lo units box thermo_style custom step fnorm vol v_sysdensity zlo zhi WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) thermo 50 minimize 0.0 1.0 5000 10000 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.954 | 10.29 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 17968432 62917.216 1.0460322 42.23919 80.76081 50 635.34032 64760.253 1.0162627 41.877298 81.527332 100 280.36924 64598.907 1.018801 41.843171 81.39442 150 152.39 64891.579 1.014206 41.572379 81.302819 200 121.40747 64891.579 1.014206 41.572379 81.302819 250 113.10365 64918.397 1.0137871 41.605298 81.352158 300 98.869646 64918.397 1.0137871 41.605298 81.352158 350 89.930849 64918.397 1.0137871 41.605298 81.352158 400 83.608117 64918.397 1.0137871 41.605298 81.352158 450 82.396706 64624.804 1.0183927 41.690038 81.257143 500 74.579766 64624.804 1.0183927 41.690038 81.257143 550 72.466827 64624.804 1.0183927 41.690038 81.257143 600 72.793353 64624.804 1.0183927 41.690038 81.257143 650 74.351389 64624.804 1.0183927 41.690038 81.257143 700 71.189974 64624.804 1.0183927 41.690038 81.257143 750 71.524371 64624.804 1.0183927 41.690038 81.257143 800 70.825963 64624.804 1.0183927 41.690038 81.257143 850 70.573957 64624.804 1.0183927 41.690038 81.257143 900 69.1888 64624.804 1.0183927 41.690038 81.257143 950 71.670763 64624.804 1.0183927 41.690038 81.257143 1000 70.254804 64624.804 1.0183927 41.690038 81.257143 1050 71.25253 64624.804 1.0183927 41.690038 81.257143 1100 69.884659 64624.804 1.0183927 41.690038 81.257143 1150 69.107985 64624.804 1.0183927 41.690038 81.257143 1200 70.637582 64624.804 1.0183927 41.690038 81.257143 1250 67.64164 64624.804 1.0183927 41.690038 81.257143 1300 68.759456 64624.804 1.0183927 41.690038 81.257143 1350 70.027471 64624.804 1.0183927 41.690038 81.257143 1400 68.892407 64624.804 1.0183927 41.690038 81.257143 1450 71.054042 64624.804 1.0183927 41.690038 81.257143 1500 70.685443 64624.804 1.0183927 41.690038 81.257143 1550 70.996522 64624.804 1.0183927 41.690038 81.257143 1600 69.50398 64624.804 1.0183927 41.690038 81.257143 1650 68.415478 64624.804 1.0183927 41.690038 81.257143 1700 68.758733 64624.804 1.0183927 41.690038 81.257143 1750 69.008967 64624.804 1.0183927 41.690038 81.257143 1800 68.790489 64624.804 1.0183927 41.690038 81.257143 1850 70.502841 64624.804 1.0183927 41.690038 81.257143 1900 68.86876 64624.804 1.0183927 41.690038 81.257143 1950 67.981517 64624.804 1.0183927 41.690038 81.257143 2000 69.69623 64624.804 1.0183927 41.690038 81.257143 2050 67.659634 64624.804 1.0183927 41.690038 81.257143 2100 68.948014 64624.804 1.0183927 41.690038 81.257143 2150 65.949892 64624.804 1.0183927 41.690038 81.257143 2200 66.662687 64624.804 1.0183927 41.690038 81.257143 2250 66.850927 64624.804 1.0183927 41.690038 81.257143 2300 66.601365 64624.804 1.0183927 41.690038 81.257143 2350 66.051916 64624.804 1.0183927 41.690038 81.257143 2400 67.927129 64624.804 1.0183927 41.690038 81.257143 2450 66.001911 64624.804 1.0183927 41.690038 81.257143 2500 65.329521 64624.804 1.0183927 41.690038 81.257143 2550 65.941269 64624.804 1.0183927 41.690038 81.257143 2600 63.760185 64624.804 1.0183927 41.690038 81.257143 2650 64.521984 64624.804 1.0183927 41.690038 81.257143 2700 64.070683 64624.804 1.0183927 41.690038 81.257143 2750 65.773968 64624.804 1.0183927 41.690038 81.257143 2800 66.03562 64624.804 1.0183927 41.690038 81.257143 2850 65.094583 64624.804 1.0183927 41.690038 81.257143 2900 66.518151 64624.804 1.0183927 41.690038 81.257143 2950 65.373754 64624.804 1.0183927 41.690038 81.257143 3000 66.816774 64624.804 1.0183927 41.690038 81.257143 3050 65.136856 64624.804 1.0183927 41.690038 81.257143 3100 66.706748 64624.804 1.0183927 41.690038 81.257143 3150 65.000992 64624.804 1.0183927 41.690038 81.257143 3200 64.775289 64624.804 1.0183927 41.690038 81.257143 3250 66.070222 64624.804 1.0183927 41.690038 81.257143 3300 66.142804 64624.804 1.0183927 41.690038 81.257143 3350 63.478863 64624.804 1.0183927 41.690038 81.257143 3400 64.702873 64624.804 1.0183927 41.690038 81.257143 3450 65.051751 64624.804 1.0183927 41.690038 81.257143 3500 64.110054 64624.804 1.0183927 41.690038 81.257143 3550 63.799997 64624.804 1.0183927 41.690038 81.257143 3600 65.448281 64624.804 1.0183927 41.690038 81.257143 3650 67.946077 64624.804 1.0183927 41.690038 81.257143 3700 66.459635 64624.804 1.0183927 41.690038 81.257143 3750 65.390036 64624.804 1.0183927 41.690038 81.257143 3800 65.337316 64624.804 1.0183927 41.690038 81.257143 3850 64.304567 64624.804 1.0183927 41.690038 81.257143 3900 63.767785 64624.804 1.0183927 41.690038 81.257143 3950 65.009017 64624.804 1.0183927 41.690038 81.257143 4000 65.471462 64624.804 1.0183927 41.690038 81.257143 4050 64.892602 64624.804 1.0183927 41.690038 81.257143 4100 66.090006 64624.804 1.0183927 41.690038 81.257143 4150 64.684188 64624.804 1.0183927 41.690038 81.257143 4200 65.304696 64624.804 1.0183927 41.690038 81.257143 4250 65.283308 64624.804 1.0183927 41.690038 81.257143 4300 66.072586 64624.804 1.0183927 41.690038 81.257143 4350 67.751624 64624.804 1.0183927 41.690038 81.257143 4400 66.605152 64624.804 1.0183927 41.690038 81.257143 4450 65.152986 64624.804 1.0183927 41.690038 81.257143 4500 66.589351 64624.804 1.0183927 41.690038 81.257143 4550 67.435844 64624.804 1.0183927 41.690038 81.257143 4600 65.565393 64624.804 1.0183927 41.690038 81.257143 4650 66.44023 64624.804 1.0183927 41.690038 81.257143 4700 67.701864 64624.804 1.0183927 41.690038 81.257143 4750 65.747016 64624.804 1.0183927 41.690038 81.257143 4800 64.058809 64624.804 1.0183927 41.690038 81.257143 4850 67.865646 64624.804 1.0183927 41.690038 81.257143 4900 66.44662 64624.804 1.0183927 41.690038 81.257143 4950 65.836613 64624.804 1.0183927 41.690038 81.257143 5000 66.355312 64624.804 1.0183927 41.690038 81.257143 Loop time of 71.8115 on 8 procs for 5000 steps with 6600 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1723996.269822 -25990.4590906168 -25189.5637282387 Force two-norm initial, final = 17968432 66.355312 Force max component initial, final = 8872977.5 4.5988111 Final line search alpha, max atom move = 2.4984842e-15 1.1490057e-14 Iterations, force evaluations = 5000 5478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.726 | 58.164 | 69.721 | 116.2 | 80.99 Bond | 0.19501 | 0.20536 | 0.21886 | 2.0 | 0.29 Neigh | 0.23823 | 0.23855 | 0.23885 | 0.0 | 0.33 Comm | 1.1914 | 12.765 | 24.198 | 248.4 | 17.78 Output | 0.0039868 | 0.004159 | 0.0050127 | 0.5 | 0.01 Modify | 0.016443 | 0.019342 | 0.022271 | 1.1 | 0.03 Other | | 0.4156 | | | 0.58 Nlocal: 825 ave 858 max 776 min Histogram: 1 0 0 0 3 0 0 1 1 2 Nghost: 7561.62 ave 7703 max 7391 min Histogram: 2 1 0 1 0 0 0 0 1 3 Neighs: 452085 ave 538314 max 350337 min Histogram: 1 1 2 0 0 0 0 0 1 3 Total # of neighbors = 3616679 Ave neighs/atom = 547.98167 Ave special neighs/atom = 2 Neighbor list builds = 15 Dangerous builds = 2 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=41.6900378390992 print "zhigh=${highz}" zhigh=81.2571426242244 # 2. Fixed Indenter Stage with NVT dynamics to compress initial cell #------------------------------------------------------------------- reset_timestep 0 velocity all create 298.2 72489 dist gaussian mom yes rot no # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 1 b 1 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2200 = # of frozen angles find clusters CPU = 0.000 seconds variable zhigh equal "80.756958453637338 - elapsed * -0.000392430415" variable zlow equal "42.243041546362647 + elapsed * -0.000392430415" fix upper all indent 10.0 plane z v_zhigh hi units box fix lower all indent 10.0 plane z v_zlow lo units box thermo_style custom step v_time press vol v_sysdensity temp evdwl ecoul pe ke v_zlow v_zhigh zlo zhi thermo 1000 fix movable1 movable nve fix movable2 movable temp/rescale 20 298.2 298.2 10 1.0 timestep 1 run 100000 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule SHAKE stats (type/ave/delta/count) on step 0 1 0.994819 0.0674192 6600 1 98.4443 12.511 2200 Per MPI rank memory allocation (min/avg/max) = 9.272 | 9.704 | 10.04 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 1658.2788 64660.964 1.0178232 447.33389 7894.779 -35579.939 -27685.16 5865.703 42.243042 80.756958 41.680953 81.270197 1000 1000 749.65206 65715.439 1.0014912 303.36747 5895.2813 -29802.304 -23907.023 3977.9313 41.850611 81.149389 41.23851 81.473366 2000 2000 1359.7811 67510.116 0.97486769 300.30875 5778.7342 -25803.974 -20025.24 3937.8235 41.458181 81.541819 40.835086 82.168749 3000 3000 1081.9087 67654.963 0.97278054 307.66057 5860.2899 -26317.149 -20456.859 4034.2249 41.06575 81.93425 40.697256 82.119602 4000 4000 -923.29321 68140.927 0.96584291 298.08756 5698.1919 -31490.89 -25792.698 3908.6979 40.67332 82.32668 40.446322 82.166204 5000 5000 -752.30834 68556.172 0.9599928 298.24971 5770.3464 -31015.621 -25245.275 3910.8243 40.280889 82.719111 40.296553 82.270672 6000 6000 -1098.8427 69367.885 0.94875938 298.90684 5650.8717 -30911.454 -25260.582 3919.4409 39.888459 83.111541 39.946434 82.417532 7000 7000 -253.31169 69329.935 0.94927871 296.41386 5633.4059 -28099.936 -22466.53 3886.7514 39.496029 83.503971 40.172773 82.620636 8000 8000 -1086.27 68756.091 0.95720146 301.99663 5753.8508 -31638.889 -25885.038 3959.956 39.103598 83.896402 40.71992 82.816442 9000 9000 -669.84076 69840.476 0.94233939 302.05607 5771.2046 -30183.351 -24412.147 3960.7354 38.711168 84.288832 40.149572 82.910018 10000 10000 594.15729 70288.143 0.9363376 305.47775 5831.9716 -26291.045 -20459.074 4005.6025 38.318737 84.681263 40.52326 83.557794 11000 11000 -1848.0002 69799.135 0.94289752 300.5192 5753.7215 -33530.208 -27776.487 3940.5831 37.926307 85.073693 40.438483 83.173617 12000 12000 -791.42577 69250.085 0.95037329 300.88639 5705.7067 -29593.543 -23887.836 3945.3979 37.533877 85.466123 40.774879 83.173854 13000 13000 826.96562 69560.72 0.94612925 302.3156 5872.8909 -26289.467 -20416.576 3964.1385 37.141446 85.858554 40.617989 83.207152 14000 14000 -1891.4511 71190.693 0.92446679 300.00025 5813.3328 -34115.055 -28301.722 3933.7782 36.749016 86.250984 40.751324 84.338452 15000 15000 -1227.2438 71333.289 0.92261877 299.09456 5719.2874 -30907.782 -25188.495 3921.9024 36.356585 86.643415 40.357963 84.032397 16000 16000 -2130.9333 71622.028 0.9188993 304.30628 5794.6891 -34251.807 -28457.118 3990.2415 35.964155 87.035845 40.884704 84.735921 17000 17000 -1057.1284 71446.272 0.92115977 300.09109 5795.506 -30937.997 -25142.491 3934.9695 35.571724 87.428276 40.57447 84.318079 18000 18000 -310.52702 71777.781 0.91690535 297.7555 5850.6608 -28932.761 -23082.1 3904.3439 35.179294 87.820706 40.812774 84.759352 19000 19000 690.60213 70199.166 0.93752441 297.29446 5883.3919 -26280.158 -20396.766 3898.2984 34.786864 88.213136 41.260397 84.240454 20000 20000 1534.4312 70324.368 0.93585528 300.85942 6028.3067 -25000.335 -18972.029 3945.0442 34.394433 88.605567 41.177428 84.234141 21000 21000 1169.8372 71928.42 0.91498508 295.28751 5990.8632 -25842.727 -19851.864 3871.9821 34.002003 88.997997 40.804675 84.843483 22000 22000 292.90423 73384.004 0.8968362 299.68222 5876.189 -27866.93 -21990.741 3929.6081 33.609572 89.390428 40.346219 85.276221 23000 23000 -1304.3462 75328.895 0.87368109 304.05985 5916.893 -32537.426 -26620.533 3987.0102 33.217142 89.782858 40.397217 86.517996 24000 24000 -660.94845 72571.944 0.90687155 302.26877 5798.7128 -29205.468 -23406.755 3963.5245 32.824712 90.175288 41.185298 85.618109 25000 25000 1980.0922 74329.797 0.8854246 302.98725 5877.1012 -21827.323 -15950.222 3972.9456 32.432281 90.567719 40.175574 85.684646 26000 26000 -300.84605 71339.894 0.92253335 296.20891 6045.7184 -30098.915 -24053.197 3884.0641 32.039851 90.960149 41.018912 84.69739 27000 27000 -432.09808 71568.89 0.91958156 303.71761 5913.3614 -29801.035 -23887.674 3982.5225 31.64742 91.35258 41.042112 84.860795 28000 28000 354.73024 69007.119 0.95371944 301.3559 5899.9566 -27367.466 -21467.509 3951.5544 31.25499 91.74501 42.450139 84.700356 29000 29000 -168.85269 71467.774 0.92088263 302.62976 5992.5445 -29151.087 -23158.542 3968.2579 30.86256 92.13744 41.845435 85.602209 30000 30000 966.51226 71824.455 0.91630951 298.2 6038.2473 -25943.328 -19905.081 3910.1724 30.470129 92.529871 41.917163 85.892318 31000 31000 -564.63549 70726.04 0.93054031 299.28186 5862.9041 -29396.745 -23533.84 3924.3584 30.077699 92.922301 42.065494 85.368134 32000 32000 169.9244 69237.756 0.95054252 297.76254 6107.12 -29048.698 -22941.579 3904.4362 29.685268 93.314732 42.917901 85.309327 33000 33000 -733.77798 71264.135 0.92351407 304.23655 5889.6553 -30164.15 -24274.494 3989.3271 29.292838 93.707162 42.042128 85.674222 34000 34000 -795.65134 70576.325 0.93251428 303.16723 5935.7802 -30777.687 -24841.907 3975.3055 28.900407 94.099593 42.16404 85.375016 35000 35000 -1209.7563 71503.431 0.9204234 299.40667 5803.488 -30754.47 -24950.982 3925.9949 28.507977 94.492023 41.91947 85.698076 36000 36000 -906.31438 71395.193 0.9218188 304.1807 5957.1312 -31360.548 -25403.417 3988.5949 28.115547 94.884453 42.375644 86.087979 37000 37000 -625.39078 72582.01 0.90674578 300.04497 5960.4463 -30149.531 -24189.085 3934.3647 27.723116 95.276884 43.294268 87.733243 38000 38000 -1136.4715 71814.005 0.91644285 293.32409 6064.0728 -32790.729 -26726.656 3846.2366 27.330686 95.669314 42.824193 86.792949 39000 39000 -206.74385 70965.395 0.92740175 295.94902 5957.0046 -28946.664 -22989.66 3880.6562 26.938255 96.061745 43.395071 86.844258 40000 40000 784.59493 71857.285 0.91589087 303.48254 6082.071 -26870.564 -20788.493 3979.4401 26.545825 96.454175 42.927227 86.922482 41000 41000 -68.66163 72503.636 0.90772594 298.2 5827.7089 -26972.595 -21144.886 3910.1724 26.153395 96.846605 42.834646 87.225636 42000 42000 -154.31731 71851.759 0.91596131 304.04789 5895.4332 -27905.659 -22010.226 3986.8534 25.760964 97.239036 42.861014 86.852886 43000 43000 1003.2104 70819.107 0.92931744 295.26966 5932.0378 -24848.269 -18916.231 3871.748 25.368534 97.631466 43.125791 86.485413 44000 44000 -379.47915 71260.758 0.92355784 299.5471 5918.0598 -28931.37 -23013.31 3927.8363 24.976103 98.023897 43.241309 86.871335 45000 45000 34.417927 70605.715 0.93212612 304.36505 5815.7968 -26909.008 -21093.211 3991.0122 24.583673 98.416327 43.457149 86.686119 46000 46000 263.84013 69796.557 0.94293234 299.75405 5777.205 -25917.282 -20140.077 3930.5499 24.191242 98.808758 44.096467 86.830023 47000 47000 283.64906 71835.433 0.91616947 303.55166 5955.4382 -27482.675 -21527.237 3980.3464 23.798812 99.201188 44.176162 88.158038 48000 48000 -262.05043 71899.717 0.91535035 296.40651 5828.8058 -27863.476 -22034.67 3886.6551 23.406382 99.593618 44.192967 88.214202 49000 49000 136.6134 70247.096 0.93688473 303.87403 6002.8203 -27984.71 -21981.89 3984.5736 23.013951 99.986049 44.636965 87.646368 SHAKE stats (type/ave/delta/count) on step 50000 1 0.97 1.22559e-06 6600 1 103.7 0.000101723 2200 50000 50000 -841.89026 72198.527 0.91156196 301.51852 5945.2691 -30610.342 -24665.073 3953.6867 22.621521 100.37848 44.241725 88.445909 51000 51000 -165.56281 72924.57 0.90248638 302.72609 5918.1559 -28456.448 -22538.292 3969.5211 22.22909 100.77091 43.995477 88.644186 52000 52000 -1450.2162 72272.273 0.91063182 296.29698 5947.3184 -32923.141 -26975.823 3885.2189 21.83666 101.16334 44.398466 88.647801 53000 53000 6.8356729 70472.726 0.93388514 298.14914 5825.423 -26978.845 -21153.422 3909.5054 21.44423 101.55577 44.118266 87.265813 54000 54000 1651.0487 71622.084 0.91889858 301.69957 5929.9499 -22571.482 -16641.532 3956.0607 21.051799 101.9482 43.489947 87.341198 55000 55000 1062.2789 70789.802 0.92970215 299.22439 5752.2814 -23523.829 -17771.548 3923.6048 20.659369 102.34063 44.4866 87.828279 56000 56000 1105.2149 70333.273 0.93573679 302.66525 5866.5061 -23778.924 -17912.418 3968.7234 20.266938 102.73306 44.482159 87.544324 57000 57000 -333.33539 71900.982 0.91533424 297.89606 5856.0006 -28333.71 -22477.71 3906.1869 19.874508 103.12549 43.965806 87.987815 58000 58000 -1850.6784 71675.782 0.91821017 302.47839 5777.8048 -32378.022 -26600.217 3966.2731 19.482077 103.51792 44.241241 88.125369 59000 59000 -1706.3562 71507.479 0.9203713 292.8512 5758.8938 -31615.278 -25856.384 3840.0358 19.089647 103.91035 44.309514 88.090597 60000 60000 -473.8155 70303.672 0.93613079 299.91358 5851.2472 -28563.509 -22712.262 3932.6419 18.697217 104.30278 44.820304 87.864346 61000 61000 -469.82784 70590.095 0.93233238 299.96299 5885.2929 -29105.999 -23220.706 3933.2897 18.304786 104.69521 45.106843 88.32625 62000 62000 -433.67507 72852.566 0.90337836 294.83816 5762.341 -27588.777 -21826.436 3866.0899 17.912356 105.08764 43.929779 88.534403 63000 63000 -494.51084 71308.313 0.92294192 292.7422 5763.9521 -28023.4 -22259.448 3838.6065 17.519925 105.48007 44.651616 88.310758 64000 64000 -1627.6629 71731.22 0.91750051 298.03163 5726.7716 -31395.489 -25668.717 3907.9646 17.127495 105.87251 44.499462 88.417533 65000 65000 -1218.4178 72103.334 0.91276543 300.46356 5885.2791 -31621.289 -25736.01 3939.8535 16.735065 106.26494 44.564696 88.710597 66000 66000 457.55891 72075.269 0.91312086 301.7561 5746.6748 -24980.237 -19233.563 3956.802 16.342634 106.65737 44.525191 88.653909 67000 67000 -1853.8992 72644.422 0.90596676 302.09183 5816.3343 -32318.378 -26502.043 3961.2043 15.950204 107.0498 44.195315 88.672501 68000 68000 -910.86256 73312.775 0.89770755 294.57956 5826.8192 -30161.41 -24334.591 3862.6991 15.557773 107.44223 44.113068 88.999459 69000 69000 -622.36627 71065.446 0.92609608 299.6318 5923.4038 -29897.026 -23973.622 3928.947 15.165343 107.83466 45.200857 88.711302 70000 70000 -2573.9365 70819.47 0.92931267 298.2 5792.6524 -34415.943 -28623.29 3910.1724 14.772912 108.22709 45.442161 88.802005 71000 71000 -187.24787 72031.498 0.91367573 300.19686 5996.0896 -28836.087 -22839.997 3936.3564 14.380482 108.61952 44.993914 89.095833 72000 72000 -3430.7794 71695.973 0.91795157 300.90119 5950.9879 -38636.029 -32685.041 3945.592 13.988052 109.01195 44.675486 88.571976 73000 73000 -1847.4745 70985.514 0.9271389 300.10111 5980.9735 -33763.378 -27782.405 3935.1008 13.595621 109.40438 45.503367 88.964872 74000 74000 -502.27507 72547.654 0.90717519 297.18758 6014.7814 -30420.589 -24405.807 3896.8969 13.203191 109.79681 45.45701 89.874949 75000 75000 1247.5766 73172.24 0.89943169 304.42235 5982.7198 -23875.15 -17892.43 3991.7634 12.81076 110.18924 45.3386 90.138948 76000 76000 -1430.6705 71405.395 0.92168709 302.05653 5890.4343 -31867.53 -25977.096 3960.7415 12.41833 110.58167 45.621893 89.340475 77000 77000 93.682541 72059.732 0.91331774 297.84422 5973.5098 -27977.789 -22004.28 3905.5072 12.0259 110.9741 45.864969 89.984174 78000 78000 -1348.6665 72519.201 0.90753112 294.37243 5907.3544 -32020.176 -26112.822 3859.983 11.633469 111.36653 45.538731 89.939249 79000 79000 -893.12735 71934.821 0.91490367 306.2316 5897.8637 -30360.11 -24462.246 4015.4874 11.241039 111.75896 46.17679 90.219517 80000 80000 -1393.2621 72463.076 0.90823403 303.27361 5845.4864 -31467.855 -25622.368 3976.7006 10.848608 112.15139 45.954687 90.320843 81000 81000 -1407.425 72088.028 0.91295925 303.49335 5850.5948 -31634.104 -25783.509 3979.5818 10.456178 112.54382 45.949067 90.085596 82000 82000 396.78191 71544.46 0.91989556 300.46334 5941.8188 -26827.423 -20885.605 3939.8506 10.063748 112.93625 46.317155 90.12088 83000 83000 -603.12772 72299.467 0.9102893 298.2 5784.0906 -28570.663 -22786.573 3910.1724 9.6713171 113.32868 46.061431 90.327416 84000 84000 221.27315 72358.55 0.90954602 303.53866 5797.0762 -26457.089 -20660.013 3980.176 9.2788867 113.72111 45.984487 90.286646 85000 85000 166.89673 72632.755 0.90611229 306.66395 5772.4671 -26232.186 -20459.719 4021.1566 8.8864563 114.11354 45.992031 90.462074 86000 86000 -1643.728 71521.52 0.92019061 300.36731 5844.182 -32224.628 -26380.446 3938.5914 8.4940259 114.50597 46.895075 90.684755 87000 87000 -1943.2267 72549.417 0.90715314 295.43084 5865.7008 -33518.99 -27653.289 3873.8615 8.1015954 114.8984 46.058752 90.47777 88000 88000 -514.688 73240.12 0.89859808 297.3292 5860.2375 -29265.606 -23405.369 3898.7539 7.709165 115.29083 45.698831 90.540739 89000 89000 265.18516 71121.333 0.92536836 306.58707 5867.0099 -26878.369 -21011.359 4020.1485 7.3167346 115.68327 46.667478 90.212139 90000 90000 90.622513 70993.317 0.927037 291.15129 5897.8101 -27366.706 -21468.895 3817.7456 6.9243042 116.0757 46.578987 90.04527 91000 91000 722.84778 71814.096 0.91644169 299.47827 5851.551 -25432.44 -19580.889 3926.9338 6.5318738 116.46813 46.267779 90.236591 92000 92000 -566.30711 70849.701 0.92891615 298.92511 6015.1348 -30580.974 -24565.839 3919.6804 6.1394434 116.86056 47.310254 90.688607 93000 93000 992.22284 71898.317 0.91536818 300.99284 5907.3127 -24583.63 -18676.318 3946.7938 5.747013 117.25299 46.395551 90.415928 94000 94000 -108.97943 72135.602 0.91235714 296.85392 5925.1334 -28480.052 -22554.919 3892.5217 5.3545825 117.64542 46.606359 90.772016 95000 95000 -326.8602 72806.316 0.90395222 295.72446 5961.5618 -29009.404 -23047.842 3877.7117 4.9621521 118.03785 46.142826 90.719134 96000 96000 -1883.4097 71754.98 0.9171967 299.53881 5966.999 -34101.649 -28134.65 3927.7276 4.5697217 118.43028 47.318887 91.251505 97000 97000 -1392.1138 73692.654 0.89307995 301.16132 5909.0012 -32401.33 -26492.329 3949.0029 4.1772913 118.82271 46.974493 92.093469 98000 98000 947.50724 70562.798 0.93269305 297.92717 5968.1709 -25679.048 -19710.877 3906.5949 3.7848609 119.21514 48.020742 91.223436 99000 99000 255.76764 72467.77 0.9081752 300.78343 5933.1193 -27652.605 -21719.486 3944.0478 3.3924305 119.60757 46.79233 91.16136 SHAKE stats (type/ave/delta/count) on step 100000 1 0.97 1.34755e-06 6600 1 103.7 0.000104501 2200 100000 100000 306.35506 73927.72 0.89024024 300.54572 6026.9361 -27592.587 -21565.65 3940.9308 3 120 46.458719 91.721617 Loop time of 941.817 on 8 procs for 100000 steps with 6600 atoms Performance: 9.174 ns/day, 2.616 hours/ns, 106.178 timesteps/s 98.8% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 573.84 | 695.72 | 826.54 | 408.7 | 73.87 Bond | 0.084009 | 0.091448 | 0.095027 | 1.2 | 0.01 Neigh | 67.331 | 67.431 | 67.527 | 0.9 | 7.16 Comm | 22.805 | 153.86 | 275.86 | 871.2 | 16.34 Output | 0.0075891 | 0.0078184 | 0.0090922 | 0.5 | 0.00 Modify | 20.662 | 21.609 | 22.293 | 10.9 | 2.29 Other | | 3.092 | | | 0.33 Nlocal: 825 ave 850 max 801 min Histogram: 2 1 1 0 0 1 0 0 1 2 Nghost: 7395.25 ave 7439 max 7350 min Histogram: 1 1 1 0 0 1 2 0 1 1 Neighs: 435323 ave 518688 max 349105 min Histogram: 3 1 0 0 0 0 0 0 1 3 Total # of neighbors = 3482583 Ave neighs/atom = 527.66409 Ave special neighs/atom = 2 Neighbor list builds = 4901 Dangerous builds = 0 restart 0 unfix movable1 unfix movable2 unfix upper unfix lower unfix shaken # 3. Minimization with wall potential in effect #--------------------------------------------------------------------- # Use wall potential lo and hi parameters equal to 0.0 and desired layer thickness, respectively reset_timestep 0 fix upperW all wall/lj93 zhi 123.0 0.5 2.0 6.5 units box fix lowerW all wall/lj93 zlo 0.0 0.5 2.0 6.5 units box thermo_style custom step fnorm vol v_sysdensity evdwl pe zlo zhi thermo 50 dump sci all custom 5000 2.2.xyz id mol type q xs ys zs minimize 0.0 1.0 5000 10000 generated 0 of 1 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 10.82 | 11.35 | 11.59 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 2448.7867 73996.729 0.88941 6026.9361 -21565.65 46.44525 91.750399 50 127.61355 72711.872 0.90512635 6424.4153 -13578.853 46.924039 91.442523 100 85.990928 72711.872 0.90512635 6490.4659 -11580.984 46.924039 91.442523 150 75.277927 72711.872 0.90512635 6508.6028 -11655.22 46.924039 91.442523 200 72.155378 72711.872 0.90512635 6516.0271 -11047.774 46.924039 91.442523 250 73.421575 72711.872 0.90512635 6523.1357 -11321.011 46.924039 91.442523 300 68.518443 72711.872 0.90512635 6525.0658 -11380.742 46.924039 91.442523 350 68.310651 72711.872 0.90512635 6527.1006 -12442.808 46.924039 91.442523 400 68.497309 72711.872 0.90512635 6529.0061 -11806.551 46.924039 91.442523 450 67.178087 72711.872 0.90512635 6531.148 -11509.78 46.924039 91.442523 500 67.584741 72711.872 0.90512635 6532.806 -10943.574 46.924039 91.442523 550 67.803682 72711.872 0.90512635 6533.9313 -11867.103 46.924039 91.442523 600 65.74334 72711.872 0.90512635 6534.5259 -11842.339 46.924039 91.442523 650 67.67366 72711.872 0.90512635 6534.9423 -11087.473 46.924039 91.442523 700 67.236384 72711.872 0.90512635 6535.3589 -11483.231 46.924039 91.442523 750 66.647862 72711.872 0.90512635 6535.7103 -12360.479 46.924039 91.442523 800 65.623046 72711.872 0.90512635 6535.9127 -12076.813 46.924039 91.442523 850 66.332922 72711.872 0.90512635 6536.093 -11276.118 46.924039 91.442523 900 66.819901 72711.872 0.90512635 6536.331 -12366.13 46.924039 91.442523 950 65.531727 72711.872 0.90512635 6536.5058 -11210.586 46.924039 91.442523 1000 67.53814 72711.872 0.90512635 6536.7134 -12249.904 46.924039 91.442523 1050 66.315262 72711.872 0.90512635 6536.882 -10526.629 46.924039 91.442523 1100 65.165311 72711.872 0.90512635 6537.0933 -11261.812 46.924039 91.442523 1150 66.401402 72711.872 0.90512635 6537.3221 -11794.236 46.924039 91.442523 1200 66.690735 72711.872 0.90512635 6537.5371 -11262.172 46.924039 91.442523 1250 65.566569 72711.872 0.90512635 6537.7323 -12124.09 46.924039 91.442523 1300 65.171794 72711.872 0.90512635 6537.9249 -11891.102 46.924039 91.442523 1350 66.206225 72711.872 0.90512635 6538.1007 -11181.63 46.924039 91.442523 1400 67.090228 72711.872 0.90512635 6538.3054 -11779.935 46.924039 91.442523 1450 66.415456 72711.872 0.90512635 6538.4561 -10903.155 46.924039 91.442523 1500 64.873492 72711.872 0.90512635 6538.6046 -11455.818 46.924039 91.442523 1550 67.797887 72711.872 0.90512635 6538.6908 -12434.202 46.924039 91.442523 1600 64.868589 72711.872 0.90512635 6538.72 -10609.444 46.924039 91.442523 1650 66.157619 72711.872 0.90512635 6538.7967 -11415.474 46.924039 91.442523 1700 66.233576 72711.872 0.90512635 6538.84 -10802.197 46.924039 91.442523 1750 68.263056 72711.872 0.90512635 6538.8876 -10275.091 46.924039 91.442523 1800 66.237366 72711.872 0.90512635 6538.9636 -11506.914 46.924039 91.442523 1850 66.154124 72711.872 0.90512635 6539.0097 -11278.869 46.924039 91.442523 1900 66.971415 72711.872 0.90512635 6539.077 -12034.192 46.924039 91.442523 1950 65.70596 72711.872 0.90512635 6539.1022 -11248.561 46.924039 91.442523 2000 64.630106 72711.872 0.90512635 6539.1519 -11360.128 46.924039 91.442523 2050 66.327279 72711.872 0.90512635 6539.2043 -11674.45 46.924039 91.442523 2100 65.938448 72711.872 0.90512635 6539.2225 -10483.292 46.924039 91.442523 2150 65.952299 72711.872 0.90512635 6539.2869 -11715.095 46.924039 91.442523 2200 64.09492 72711.872 0.90512635 6539.3205 -11122.063 46.924039 91.442523 2250 66.128323 72711.872 0.90512635 6539.3493 -11527.613 46.924039 91.442523 2300 66.978837 72711.872 0.90512635 6539.3745 -11558.049 46.924039 91.442523 2350 65.495734 72711.872 0.90512635 6539.3997 -11568.204 46.924039 91.442523 2400 64.998406 72711.872 0.90512635 6539.4068 -11314.769 46.924039 91.442523 2450 65.101247 72711.872 0.90512635 6539.4088 -11096.812 46.924039 91.442523 2500 64.575624 72711.872 0.90512635 6539.4205 -11355.336 46.924039 91.442523 2550 64.808403 72711.872 0.90512635 6539.4241 -11558.102 46.924039 91.442523 2600 66.45373 72711.872 0.90512635 6539.4204 -11096.828 46.924039 91.442523 2650 65.857353 72711.872 0.90512635 6539.4474 -12450.243 46.924039 91.442523 2700 66.438443 72711.872 0.90512635 6539.4265 -11456.73 46.924039 91.442523 2750 65.063232 72711.872 0.90512635 6539.4499 -12617.523 46.924039 91.442523 2800 65.954036 72711.872 0.90512635 6539.4354 -11705.107 46.924039 91.442523 2850 65.082227 72711.872 0.90512635 6539.4063 -10164.142 46.924039 91.442523 2900 65.263428 72711.872 0.90512635 6539.4311 -11330.002 46.924039 91.442523 2950 64.90976 72711.872 0.90512635 6539.4371 -11542.896 46.924039 91.442523 3000 66.088683 72711.872 0.90512635 6539.4303 -11365.486 46.924039 91.442523 3050 63.413256 72711.872 0.90512635 6539.4244 -11172.868 46.924039 91.442523 3100 65.124041 72711.872 0.90512635 6539.4431 -12308.319 46.924039 91.442523 3150 63.91849 72711.872 0.90512635 6539.4154 -10752.144 46.924039 91.442523 3200 66.368231 72711.872 0.90512635 6539.4154 -10889.009 46.924039 91.442523 3250 67.99328 72711.872 0.90512635 6539.412 -10513.902 46.924039 91.442523 3300 66.739519 72711.872 0.90512635 6539.4205 -10944.764 46.924039 91.442523 3350 66.401965 72711.872 0.90512635 6539.4316 -11547.971 46.924039 91.442523 3400 65.098923 72711.872 0.90512635 6539.4244 -11147.522 46.924039 91.442523 3450 64.999225 72711.872 0.90512635 6539.4465 -12186.658 46.924039 91.442523 3500 64.917425 72711.872 0.90512635 6539.4321 -11836.907 46.924039 91.442523 3550 65.501251 72711.872 0.90512635 6539.4295 -11502.352 46.924039 91.442523 3600 65.823659 72711.872 0.90512635 6539.4363 -11629.071 46.924039 91.442523 3650 65.458338 72711.872 0.90512635 6539.4231 -11086.695 46.924039 91.442523 3700 65.94408 72711.872 0.90512635 6539.4346 -11426.311 46.924039 91.442523 3750 66.307548 72711.872 0.90512635 6539.4308 -11613.87 46.924039 91.442523 3800 66.051052 72711.872 0.90512635 6539.4291 -11603.733 46.924039 91.442523 3850 65.118931 72711.872 0.90512635 6539.4346 -11750.731 46.924039 91.442523 3900 65.198252 72711.872 0.90512635 6539.4308 -11588.524 46.924039 91.442523 3950 66.630167 72711.872 0.90512635 6539.4384 -11953.489 46.924039 91.442523 4000 65.149579 72711.872 0.90512635 6539.4346 -11654.418 46.924039 91.442523 4050 66.50583 72711.872 0.90512635 6539.4312 -11309.726 46.924039 91.442523 4100 64.952461 72711.872 0.90512635 6539.4065 -10453.079 46.924039 91.442523 4150 65.313575 72711.872 0.90512635 6539.4244 -11269.18 46.924039 91.442523 4200 65.697068 72711.872 0.90512635 6539.4308 -11689.906 46.924039 91.442523 4250 65.320034 72711.872 0.90512635 6539.4346 -11735.523 46.924039 91.442523 4300 65.255951 72711.872 0.90512635 6539.447 -12440.111 46.924039 91.442523 4350 65.026905 72711.872 0.90512635 6539.441 -12024.454 46.924039 91.442523 4400 65.733707 72711.872 0.90512635 6539.4402 -11918.004 46.924039 91.442523 4450 63.001514 72711.872 0.90512635 6539.4231 -11188.076 46.924039 91.442523 4500 66.685546 72711.872 0.90512635 6539.4295 -11482.075 46.924039 91.442523 4550 67.476971 72711.872 0.90512635 6539.4235 -11304.664 46.924039 91.442523 4600 65.969029 72711.872 0.90512635 6539.4316 -11659.49 46.924039 91.442523 4650 66.001914 72711.872 0.90512635 6539.4167 -10792.696 46.924039 91.442523 4700 66.604359 72711.872 0.90512635 6539.4525 -12531.348 46.924039 91.442523 4750 68.036771 72711.872 0.90512635 6539.4308 -11390.831 46.924039 91.442523 4800 65.172379 72711.872 0.90512635 6539.4231 -11147.524 46.924039 91.442523 4850 66.701641 72711.872 0.90512635 6539.4333 -11654.42 46.924039 91.442523 4900 66.920888 72711.872 0.90512635 6539.4278 -11274.246 46.924039 91.442523 4950 64.521582 72711.872 0.90512635 6539.444 -11963.622 46.924039 91.442523 5000 66.830292 72711.872 0.90512635 6539.424 -11066.418 46.924039 91.442523 Loop time of 67.2314 on 8 procs for 5000 steps with 6600 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -21565.65038435 -12181.592058509 -11066.4177606778 Force two-norm initial, final = 2448.7867 66.830292 Force max component initial, final = 79.558543 4.3625958 Final line search alpha, max atom move = 2.8915007e-15 1.2614449e-14 Iterations, force evaluations = 5000 5350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.804 | 54.504 | 65.52 | 118.9 | 81.07 Bond | 0.1991 | 0.20371 | 0.2095 | 0.8 | 0.30 Neigh | 0.013697 | 0.013714 | 0.013731 | 0.0 | 0.02 Comm | 1.1061 | 12.135 | 21.831 | 252.3 | 18.05 Output | 0.0059945 | 0.0061304 | 0.0069207 | 0.4 | 0.01 Modify | 0.019348 | 0.020188 | 0.021555 | 0.5 | 0.03 Other | | 0.3492 | | | 0.52 Nlocal: 825 ave 847 max 801 min Histogram: 1 2 0 1 0 0 0 1 1 2 Nghost: 7400 ave 7439 max 7351 min Histogram: 1 1 0 0 0 2 1 1 1 1 Neighs: 436385 ave 519838 max 348316 min Histogram: 3 1 0 0 0 0 0 0 1 3 Total # of neighbors = 3491078 Ave neighs/atom = 528.95121 Ave special neighs/atom = 2 Neighbor list builds = 1 Dangerous builds = 0 undump sci unfix upperW unfix lowerW print "AFTER MINIMIZE WITH WALL..." AFTER MINIMIZE WITH WALL... print "zlow=${lowz}" zlow=46.9240394860554 print "zhigh=${highz}" zhigh=91.442523068443 log 2.3_NVT.out