#------------------------------------------------------------------------------- # 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 0.4062224173558775 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=0.844368117055878 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=52.1556317176559 run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) generated 0 of 36 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 8 8 9 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) = 9.433 | 9.517 | 9.853 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 80858.823 103905.31 1.1684199 0 18041.36 3288.2906 0 0 77343.177 -6765.5321 0 0 91907.296 0 Loop time of 6.27956e-06 on 32 procs for 0 steps with 9101 atoms 90.6% CPU use with 32 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 | | 6.28e-06 | | |100.00 Nlocal: 284.406 ave 330 max 247 min Histogram: 5 3 3 4 2 4 5 1 2 3 Nghost: 3940.34 ave 4883 max 2983 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 76902.5 ave 99359 max 45699 min Histogram: 7 1 0 0 0 3 4 8 5 4 Total # of neighbors = 2460881 Ave neighs/atom = 270.39677 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 print "BEFORE MINIMIZE WITH VARIABLE INDENTER" BEFORE MINIMIZE WITH VARIABLE INDENTER print "zlow=${lowz}" zlow=0.844368117055878 print "zhigh=${highz}" zhigh=52.1556317176559 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 52.150501188321876 hi units box fix lower all indent 10.0 plane z 0.84949881167812746 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 36 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.64 | 10.98 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 23032.914 103905.31 1.1684199 0.84436812 52.155632 50 9227.4069 104886.43 1.1574904 0.87230606 52.668073 Loop time of 0.707613 on 32 procs for 50 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 91907.2957309901 -135422.105952065 -137366.042957145 Force two-norm initial, final = 23032.914 9227.4069 Force max component initial, final = 4958.6443 5401.5329 Final line search alpha, max atom move = 2.2953973e-06 0.012398664 Iterations, force evaluations = 50 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2749 | 0.43034 | 0.55863 | 13.5 | 60.82 Bond | 0.0024962 | 0.0031666 | 0.0036796 | 0.6 | 0.45 Neigh | 0.084477 | 0.084895 | 0.085483 | 0.1 | 12.00 Comm | 0.051331 | 0.17022 | 0.30209 | 18.4 | 24.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00025464 | 0.00030276 | 0.00050574 | 0.0 | 0.04 Other | | 0.01869 | | | 2.64 Nlocal: 284.406 ave 335 max 241 min Histogram: 3 5 3 3 2 5 4 3 2 2 Nghost: 3939.28 ave 4926 max 2941 min Histogram: 15 1 0 0 0 0 0 0 0 16 Neighs: 76765.9 ave 100911 max 44726 min Histogram: 7 1 0 0 0 5 5 8 2 4 Total # of neighbors = 2456508 Ave neighs/atom = 269.91627 Ave special neighs/atom = 1.8929788 Neighbor list builds = 28 Dangerous builds = 8 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=0.872306063077901 print "zhigh=${highz}" zhigh=52.6680732589514 # 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 2 b 2 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2768 = # of frozen angles find clusters CPU = 0.001 seconds variable zhigh equal "52.150501188321876 - elapsed * 0.000021505012" variable zlow equal "0.84949881167812746 + elapsed * 0.000021505012" 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 36 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) SHAKE stats (type/ave/delta/count) on step 0 2 0.993499 0.724557 8304 2 97.1282 29.6148 2768 Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.4 | 10.73 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 7969.8264 104756.67 1.1589241 428.55654 22647.074 -165214.81 -141868.36 8088.7858 0.84949881 52.150501 0.78755042 52.519241 1000 1000 639.04807 105151.66 1.1545707 300.1528 20447.164 -166256.02 -145544.8 5665.2309 0.87100382 52.128996 0.86311291 52.78986 2000 2000 -3233.0201 106935.17 1.1353143 304.20047 20148.241 -180557.43 -160168.17 5741.6284 0.89250884 52.107491 0.06606808 52.873562 3000 3000 -1736.1481 107384.79 1.1305608 302.28478 20102.839 -171656.01 -151307.1 5705.4708 0.91401385 52.085986 -0.15345988 52.876066 4000 4000 1649.9336 107610.72 1.1281872 299.90056 20236.054 -156896.17 -136430.54 5660.4699 0.93551886 52.064481 -0.16497371 52.976123 5000 5000 -173.6796 107588.73 1.1284178 301.59231 20401.153 -166207.9 -145621.52 5692.4008 0.95702387 52.042976 -0.3631306 52.767106 6000 6000 -1474.8443 106551.25 1.1394051 301.62775 20364.066 -172954.32 -152398.46 5693.0697 0.97852888 52.021471 0.074477494 52.692377 7000 7000 106.33506 105660.45 1.1490111 303.09487 20634.003 -168369.45 -147538.62 5720.7609 1.0000339 51.999966 0.24093258 52.418933 8000 8000 -1863.3278 105665.41 1.1489572 298.32114 20269.974 -173188.57 -152712.43 5630.6591 1.0215389 51.978461 0.44013692 52.620588 9000 9000 -1689.726 105829.67 1.1471739 302.66642 20247.552 -171643.89 -151192.45 5712.674 1.0430439 51.956956 0.41064435 52.672209 10000 10000 -1088.5917 105881.26 1.1466149 303.64235 20162.468 -169277.3 -148891.06 5731.0943 1.0645489 51.935451 0.32240553 52.609448 11000 11000 318.87697 105998.05 1.1453516 302.6857 20096.492 -161881.13 -141592.07 5713.0379 1.0860539 51.913946 0.5751089 52.919823 12000 12000 -1499.3209 104596.13 1.160703 305.86353 20069.946 -169944.04 -149659.52 5773.0179 1.107559 51.892441 0.67257366 52.324983 13000 13000 -1267.2503 105076.59 1.1553956 295.69756 20266.288 -169938.69 -149458.2 5581.1405 1.129064 51.870936 0.44575654 52.335431 14000 14000 -1905.7108 105352.35 1.1523714 303.56717 20231.407 -172430.3 -151986.14 5729.6753 1.150569 51.849431 0.41696474 52.442816 15000 15000 -1607.5868 104876.74 1.1575973 303.91072 20234.248 -171931.75 -151479.74 5736.1597 1.172074 51.827926 0.52656184 52.317547 16000 16000 4.1658141 105138 1.1547208 300.07446 20387.026 -165204.75 -144595.28 5663.7521 1.193579 51.806421 0.4794234 52.399422 17000 17000 67.180437 105783.96 1.1476696 302.3406 20317.203 -164692.48 -144156.91 5706.5243 1.215084 51.784916 0.32845729 52.567452 18000 18000 99.59014 105275.67 1.1532107 307.36682 20283.511 -163573.91 -143099.11 5801.3918 1.236589 51.763411 0.61786311 52.60585 19000 19000 927.99361 105309.33 1.1528422 301.13101 20308.033 -160507.89 -139970.27 5683.6941 1.258094 51.741906 0.67654603 52.681153 20000 20000 141.51175 105080.29 1.155355 302.53435 20276.664 -163474.57 -142992.9 5710.1814 1.2795991 51.720401 0.60942757 52.500927 21000 21000 179.57627 104732 1.1591971 299.21931 20309.925 -163815.53 -143295.75 5647.6116 1.3011041 51.698896 0.58373663 52.303244 22000 22000 881.53662 105473.3 1.1510499 301.95543 20006.011 -159241.02 -139008.47 5699.2545 1.3226091 51.677391 0.45201545 52.537596 23000 23000 -1377.6779 104304.42 1.1639491 305.90331 20170.732 -169676.9 -149285.19 5773.7687 1.3441141 51.655886 0.72642455 52.234779 24000 24000 27.260287 104304.19 1.1639516 302.66341 20323.531 -165081.81 -144559.55 5712.6173 1.3656191 51.634381 0.72260019 52.230844 25000 25000 -263.34042 104817.42 1.1582525 303.21585 20215.367 -165617.55 -145191.83 5723.0443 1.3871241 51.612876 0.49123542 52.252925 26000 26000 -83.215864 104806.95 1.1583682 305.06155 20134.749 -163400.73 -143066.68 5757.881 1.4086291 51.591371 0.65788205 52.414398 27000 27000 -943.1146 104567.27 1.1610233 305.89048 20313.024 -168014.04 -147505.42 5773.5266 1.4301341 51.569866 0.566152 52.204309 28000 28000 -61.485291 104008.11 1.1672651 302.89875 20106.005 -163415.56 -143132.66 5717.0592 1.4516391 51.548361 0.78044956 52.142479 29000 29000 -416.89402 104169.01 1.1654621 304.73425 20067.677 -164066.01 -143790.33 5751.7033 1.4731442 51.526856 0.78763713 52.229125 30000 30000 2081.3915 104779.94 1.1586668 299.27386 20097.164 -154060.94 -133757.99 5648.6412 1.4946492 51.505351 0.65150854 52.394689 31000 31000 -53.947894 104508.94 1.1616713 305.14659 20090.736 -163707.75 -143389.09 5759.4861 1.5161542 51.483846 0.68868939 52.298044 32000 32000 849.00061 104920.96 1.1571094 302.53156 19947.342 -156958.76 -136813.77 5710.1287 1.5376592 51.462341 0.50410035 52.316921 33000 33000 752.23255 104257.48 1.1644731 305.96437 20263.697 -161288.48 -140813.68 5774.9213 1.5591642 51.440836 0.70954717 52.194724 34000 34000 -457.53299 104035.31 1.1669599 307.94846 20100.677 -164023.71 -143733.1 5812.3699 1.5806692 51.419331 0.65608683 52.03155 35000 35000 -358.63243 103311.75 1.1751329 294.31828 20012.177 -163673.86 -143468.51 5555.1072 1.6021742 51.397826 0.88131029 51.899457 36000 36000 -988.99468 104310.97 1.163876 304.36377 20347.827 -169891.97 -149335.84 5744.7107 1.6236792 51.376321 0.69641802 52.20801 37000 37000 345.37528 104276.82 1.1642572 303.38148 20191.225 -162585.94 -142201.84 5726.1705 1.6451843 51.354816 0.73717286 52.231898 38000 38000 185.40676 104358.84 1.1633421 298.72323 20183.45 -162117.04 -141740.02 5638.2484 1.6666893 51.333311 0.86933627 52.404565 39000 39000 600.47384 103998.55 1.1673724 304.63853 20266.122 -160545.68 -140102.74 5749.8966 1.6881943 51.311806 0.86762134 52.224931 40000 40000 -1147.7128 103728.2 1.1704149 300.57876 20145.923 -168683.65 -148315.72 5673.2705 1.7096993 51.290301 0.93954894 52.163353 41000 41000 -153.64959 103834.6 1.1692156 303.09163 20034.389 -162314.83 -142090.63 5720.6996 1.7312043 51.268796 0.81141152 52.087759 42000 42000 -497.9547 103305.11 1.1752084 298.2 20120.221 -164840.15 -144533.33 5628.3727 1.7527093 51.247291 1.0818232 52.096695 43000 43000 1073.4112 103292.65 1.1753501 304.29561 20187.083 -159410.14 -139026.01 5743.4242 1.7742143 51.225786 1.0197722 52.028491 44000 44000 1260.9044 104040.13 1.1669058 307.43125 20311.221 -159680.97 -139172.17 5802.6078 1.7957193 51.204281 0.78890395 52.166746 45000 45000 103.69042 103974.07 1.1676472 302.51744 20220.998 -162512.4 -142102.94 5709.8622 1.8172244 51.182776 0.6689019 52.014122 46000 46000 483.40135 103195.85 1.1764527 298.69581 20174.212 -161029.67 -140653.49 5637.7308 1.8387294 51.161271 0.94612138 51.907033 47000 47000 1719.1192 104337.57 1.1635793 298.74022 20139.055 -155637.11 -135323.68 5638.569 1.8602344 51.139766 0.65382547 52.178552 48000 48000 484.86586 103277.78 1.1755194 302.11869 20211.735 -160553.42 -140139.34 5702.3359 1.8817394 51.118261 1.0088743 52.010246 49000 49000 1540.8982 102996.53 1.1787294 298.46208 20141.579 -156601.71 -136259.26 5633.3192 1.9032444 51.096756 0.99479964 51.857281 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969998 0.0015998 8304 2 103.7 0.125266 2768 50000 50000 -100.23115 103114.18 1.1773845 305.99549 19965.468 -161996.52 -141849.17 5775.5085 1.9247494 51.075251 0.9993875 51.91997 51000 51000 1261.6927 102303.91 1.1867096 296.12013 20195.461 -158220.15 -137829.34 5589.1162 1.9462544 51.053746 1.1747732 51.695222 52000 52000 449.24814 103477.46 1.173251 298.16093 19910.807 -159336.91 -139255.33 5627.6354 1.9677594 51.032241 0.88490102 51.984883 53000 53000 343.24278 102443.73 1.18509 303.17606 19861.323 -160325.01 -140262.34 5722.2932 1.9892644 51.010736 1.122907 51.712402 54000 54000 -1608.8874 102634.74 1.1828844 303.01172 20004.187 -169071.41 -148896.5 5719.1914 2.0107695 50.989231 1.2117893 51.895613 55000 55000 1261.9634 102953.05 1.1792272 303.4667 20192.443 -157919.01 -137551.27 5727.779 2.0322745 50.967726 0.96388876 51.804901 56000 56000 842.29717 103065.08 1.1779454 305.92696 20202.055 -160041.09 -139664.3 5774.215 2.0537795 50.946221 0.97635815 51.872693 57000 57000 -21.965292 102900.54 1.1798289 307.28058 20373.764 -165827.9 -145267.11 5799.7641 2.0752845 50.924716 1.0370705 51.852153 58000 58000 113.7547 103088.41 1.1776788 298.70668 20015.703 -161264.4 -141071.16 5637.936 2.0967895 50.90321 1.0628939 51.970751 59000 59000 833.81505 102921.25 1.1795916 298.96866 20170.386 -159081.01 -138741.81 5642.8807 2.1182945 50.881705 1.1197757 51.945082 60000 60000 95.963831 102769.46 1.1813337 304.04587 20070.114 -162383.77 -142136.22 5738.7105 2.1397995 50.8602 1.1300162 51.880369 61000 61000 2118.5983 102314.08 1.1865917 302.71171 20072.875 -153295.78 -133020.29 5713.5289 2.1613045 50.838695 1.1105131 51.635983 62000 62000 -288.84316 102056.4 1.1895876 301.99701 20103.605 -163560.51 -143271.87 5700.0393 2.1828096 50.81719 1.2973518 51.695576 63000 63000 1516.4737 101997.11 1.1902792 300.3253 20377.562 -158646.4 -138077.88 5668.4866 2.2043146 50.795685 1.2490008 51.617944 64000 64000 607.55071 102135.21 1.1886697 294.81662 20024.013 -159624.81 -139420.87 5564.513 2.2258196 50.77418 1.2469769 51.684119 65000 65000 358.39055 101869.71 1.1917677 302.23878 20147.621 -162143.23 -141813.23 5704.6027 2.2473246 50.752675 1.3195568 51.625588 66000 66000 1295.5616 102203.77 1.1878724 301.89755 20239.465 -159827.27 -139373.31 5698.1621 2.2688296 50.73117 1.2474925 51.718489 67000 67000 2329.6138 101839.88 1.1921169 301.59212 20380.292 -155985.97 -135405.48 5692.3972 2.2903346 50.709665 1.3757325 51.667029 68000 68000 -1524.9545 100967.92 1.2024119 296.68848 20168.921 -169762.99 -149383.57 5599.8435 2.3118396 50.68816 1.5054101 51.366112 69000 69000 -922.04075 101241.27 1.1991655 303.4318 20313.8 -170099.83 -149565.79 5727.1202 2.3333446 50.666655 1.5516416 51.547329 70000 70000 1062.4753 101613.92 1.1947678 298.23054 20302.017 -160705.18 -140185.97 5628.949 2.3548497 50.64515 1.3716908 51.551403 71000 71000 340.91467 101026.59 1.2017137 303.53396 20176.652 -162124.63 -141759.27 5729.0484 2.3763547 50.623645 1.5418102 51.431483 72000 72000 809.01584 101326.3 1.1981592 304.77093 20155.723 -159535.44 -139187.37 5752.3957 2.3978597 50.60214 1.6042353 51.641914 73000 73000 208.39315 101241.73 1.1991601 302.2928 20261.421 -163359.28 -142917.42 5705.6222 2.4193647 50.580635 1.3670694 51.362983 74000 74000 347.71075 101082.54 1.2010485 305.84154 20369.945 -163974.24 -143399.07 5772.6029 2.4408697 50.55913 1.5631446 51.480449 75000 75000 -1137.4141 100914.37 1.20305 304.76035 20303.325 -170059.54 -149542 5752.1959 2.4623747 50.537625 1.5272795 51.361537 76000 76000 1518.4234 101202.15 1.199629 301.16975 20259.058 -157249.38 -136789.83 5684.4252 2.4838797 50.51612 1.4977608 51.474132 77000 77000 -795.36923 101069.64 1.2012018 300.69746 20183.426 -167641.84 -147239.24 5675.5109 2.5053847 50.494615 1.4456306 51.356565 78000 78000 411.46331 100611.89 1.2066669 303.07139 20464.494 -164540.66 -143887.91 5720.3176 2.5268897 50.47311 1.5850752 51.269959 79000 79000 -2201.6523 100803.06 1.2043785 302.47223 20260.858 -174440.91 -153980.51 5709.0089 2.5483948 50.451605 1.6297916 51.409078 80000 80000 -1122.706 101269.31 1.1988335 302.42564 20179.064 -168450.54 -148067.47 5708.1294 2.5698998 50.4301 1.423718 51.433252 81000 81000 -508.78138 100654.95 1.2061507 305.81666 20328.966 -168185.85 -147657.89 5772.1333 2.5914048 50.408595 1.5594963 51.265644 82000 82000 1367.6579 100740.27 1.2051291 300.26405 20512.018 -162026.22 -141338.09 5667.3306 2.6129098 50.38709 1.6160253 51.364308 83000 83000 700.90021 100311.28 1.210283 302.9463 20220.956 -161107.61 -140675.17 5717.9567 2.6344148 50.365585 1.7274245 51.263857 84000 84000 233.15452 100025.1 1.2137458 302.07024 20557.285 -165783.77 -145038.99 5701.4215 2.6559198 50.34408 1.8115061 51.206615 85000 85000 823.69243 100035.11 1.2136243 299.33792 20610.064 -163287.52 -142481.2 5649.8503 2.6774248 50.322575 1.7591154 51.159169 86000 86000 810.79657 100274.47 1.2107273 303.55227 20557.698 -163638.32 -142874.76 5729.3941 2.6989298 50.30107 1.8396057 51.357862 87000 87000 1088.1929 100506.03 1.2079378 307.34029 20411.869 -161299.37 -140710.59 5800.891 2.7204349 50.279565 1.5985746 51.231184 88000 88000 1444.6303 100045.48 1.2134985 300.89746 20331.936 -158891.84 -138373.79 5679.2859 2.7419399 50.25806 1.7623759 51.16755 89000 89000 1660.1812 99858.59 1.2157696 300.52289 20512.255 -160009.46 -139323.15 5672.216 2.7634449 50.236555 1.8808965 51.193781 90000 90000 1409.7729 99852.827 1.2158397 303.24924 20496.679 -160518.43 -139793.93 5723.6746 2.7849499 50.21505 1.8766541 51.186692 91000 91000 1240.2361 100390.01 1.2093338 299.59107 20541.282 -160780.3 -140042.72 5654.6284 2.8064549 50.193545 1.574246 51.149559 92000 92000 1295.4039 99947.057 1.2146934 298.2 20530.073 -160868.04 -140120.63 5628.3727 2.8279599 50.17204 1.9265937 51.283165 93000 93000 1411.6735 99336.56 1.2221586 299.11981 20614.177 -161053.71 -140262.72 5645.7336 2.8494649 50.150535 1.9900946 51.045186 94000 94000 1538.4924 99439.264 1.2208964 299.98252 20729.943 -161490.78 -140595.31 5662.0168 2.8709699 50.12903 2.0256204 51.13143 95000 95000 2574.7186 99182.143 1.2240614 299.90828 20619.255 -156076.23 -135273.42 5660.6157 2.892475 50.107525 2.0690275 51.047864 96000 96000 2238.9332 99521.484 1.2198877 301.85202 20520.446 -157440.53 -136732.08 5697.3027 2.91398 50.08602 1.9379002 51.084312 97000 97000 1354.4477 98825.954 1.2284732 299.30511 20799.02 -163075.32 -142093.04 5649.231 2.935485 50.064515 2.0831655 50.886106 98000 98000 3034.4797 99553.124 1.2195 301.54371 20709.492 -154940.17 -134031.61 5691.4835 2.95699 50.04301 1.9680237 51.13006 99000 99000 1495.8996 99534.121 1.2197328 300.72854 20470.194 -158629.17 -137964.11 5676.0976 2.978495 50.021505 1.939786 51.092438 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969994 0.00268578 8304 2 103.7 0.301425 2768 100000 100000 2563.4948 99294.688 1.222674 304.29756 20460.28 -154819.84 -134161.79 5743.4611 3 50 2.0483394 51.082753 Loop time of 225.826 on 32 procs for 100000 steps with 9101 atoms Performance: 38.260 ns/day, 0.627 hours/ns, 442.819 timesteps/s 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.924 | 136.05 | 172.21 | 253.3 | 60.25 Bond | 0.045888 | 0.15007 | 0.30878 | 21.2 | 0.07 Neigh | 14.901 | 14.948 | 15.014 | 0.9 | 6.62 Comm | 21.983 | 55.474 | 111.37 | 365.1 | 24.56 Output | 0.011161 | 0.011282 | 0.012855 | 0.3 | 0.00 Modify | 13.349 | 16 | 18.976 | 55.9 | 7.09 Other | | 3.189 | | | 1.41 Nlocal: 284.406 ave 318 max 232 min Histogram: 1 0 2 2 2 8 8 4 2 3 Nghost: 3990.84 ave 4942 max 3008 min Histogram: 14 2 0 0 0 0 0 0 0 16 Neighs: 77194.7 ave 99012 max 38501 min Histogram: 1 5 2 0 0 0 1 13 6 4 Total # of neighbors = 2470231 Ave neighs/atom = 271.42413 Ave special neighs/atom = 1.8929788 Neighbor list builds = 4896 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 53.0 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 36 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 11.83 | 11.98 | 12.43 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 3339.7043 99249.8 1.223227 20460.28 -134161.76 2.0887136 51.100961 50 223.00327 99249.8 1.223227 20640.721 -137662.3 2.0887136 51.100961 100 185.9564 99249.8 1.223227 20672.822 -135057.57 2.0887136 51.100961 150 179.6226 99249.8 1.223227 20679.922 -140262.41 2.0887136 51.100961 200 180.1985 99249.8 1.223227 20681.277 -138997.21 2.0887136 51.100961 250 176.89679 99249.8 1.223227 20681.642 -138528.74 2.0887136 51.100961 300 182.42738 99249.8 1.223227 20681.888 -139903.42 2.0887136 51.100961 350 187.0901 99249.8 1.223227 20681.876 -138732.65 2.0887136 51.100961 400 178.6717 99249.8 1.223227 20681.968 -140162.65 2.0887136 51.100961 450 173.15023 99249.8 1.223227 20681.981 -140745.72 2.0887136 51.100961 500 180.10515 99249.8 1.223227 20681.907 -139023.53 2.0887136 51.100961 550 181.54497 99249.8 1.223227 20681.95 -140239.81 2.0887136 51.100961 600 179.16785 99249.8 1.223227 20681.914 -140211.01 2.0887136 51.100961 650 181.18049 99249.8 1.223227 20681.841 -138389.48 2.0887136 51.100961 700 176.69213 99249.8 1.223227 20682.032 -139907.41 2.0887136 51.100961 750 181.63227 99249.8 1.223227 20681.963 -140261.25 2.0887136 51.100961 800 178.90262 99249.8 1.223227 20681.938 -139524.81 2.0887136 51.100961 850 178.30779 99249.8 1.223227 20681.93 -138257.98 2.0887136 51.100961 900 173.15693 99249.8 1.223227 20681.977 -140106.34 2.0887136 51.100961 950 179.19704 99249.8 1.223227 20681.976 -139359.55 2.0887136 51.100961 1000 174.8161 99249.8 1.223227 20681.946 -138436.86 2.0887136 51.100961 1050 180.6563 99249.8 1.223227 20681.948 -141022.86 2.0887136 51.100961 1100 187.72258 99249.8 1.223227 20681.92 -137596.9 2.0887136 51.100961 1150 180.10267 99249.8 1.223227 20681.882 -136852.94 2.0887136 51.100961 1200 180.12846 99249.8 1.223227 20681.935 -139084.42 2.0887136 51.100961 1250 183.2744 99249.8 1.223227 20681.978 -139610.13 2.0887136 51.100961 1300 176.67036 99249.8 1.223227 20681.972 -138323.89 2.0887136 51.100961 1350 183.12937 99249.8 1.223227 20681.869 -138913.13 2.0887136 51.100961 1400 176.59419 99249.8 1.223227 20681.978 -139841.22 2.0887136 51.100961 1450 181.83751 99249.8 1.223227 20681.96 -139760.37 2.0887136 51.100961 1500 176.49826 99249.8 1.223227 20681.949 -140864.89 2.0887136 51.100961 1550 174.37381 99249.8 1.223227 20681.901 -138730.03 2.0887136 51.100961 1600 177.52022 99249.8 1.223227 20682.06 -141922.01 2.0887136 51.100961 1650 181.90645 99249.8 1.223227 20681.9 -138983.6 2.0887136 51.100961 1700 187.72084 99249.8 1.223227 20681.95 -137584.48 2.0887136 51.100961 1750 180.12441 99249.8 1.223227 20682.031 -142401.09 2.0887136 51.100961 1800 181.6126 99249.8 1.223227 20681.905 -138141.56 2.0887136 51.100961 1850 177.36032 99249.8 1.223227 20681.981 -138969.55 2.0887136 51.100961 1900 178.04225 99249.8 1.223227 20681.881 -139222.26 2.0887136 51.100961 1950 185.35804 99249.8 1.223227 20682.009 -141686.83 2.0887136 51.100961 2000 179.09713 99249.8 1.223227 20681.894 -137623.15 2.0887136 51.100961 2050 176.6879 99249.8 1.223227 20681.991 -141050.84 2.0887136 51.100961 2100 181.42523 99249.8 1.223227 20681.916 -137713.98 2.0887136 51.100961 2150 177.86245 99249.8 1.223227 20682.04 -140483.31 2.0887136 51.100961 2200 177.45728 99249.8 1.223227 20681.887 -138988.62 2.0887136 51.100961 2250 175.10697 99249.8 1.223227 20681.931 -139069.33 2.0887136 51.100961 2300 183.88849 99249.8 1.223227 20681.963 -140595.22 2.0887136 51.100961 2350 184.23468 99249.8 1.223227 20681.952 -139809.91 2.0887136 51.100961 2400 172.94299 99249.8 1.223227 20681.889 -139146.93 2.0887136 51.100961 2450 174.13614 99249.8 1.223227 20681.847 -137427.62 2.0887136 51.100961 2500 178.41152 99249.8 1.223227 20681.911 -138713.58 2.0887136 51.100961 2550 181.60467 99249.8 1.223227 20681.896 -139717 2.0887136 51.100961 2600 174.34664 99249.8 1.223227 20681.887 -139249.14 2.0887136 51.100961 2650 171.36099 99249.8 1.223227 20681.959 -138786.02 2.0887136 51.100961 2700 180.48419 99249.8 1.223227 20681.926 -139261.76 2.0887136 51.100961 2750 186.27296 99249.8 1.223227 20681.919 -138520.48 2.0887136 51.100961 2800 173.27601 99249.8 1.223227 20681.977 -140218.63 2.0887136 51.100961 2850 178.68309 99249.8 1.223227 20681.888 -137972.95 2.0887136 51.100961 2900 177.93809 99249.8 1.223227 20681.945 -139026.03 2.0887136 51.100961 2950 182.44547 99249.8 1.223227 20682.002 -142516.72 2.0887136 51.100961 3000 178.75897 99249.8 1.223227 20681.905 -137610.46 2.0887136 51.100961 3050 171.43274 99249.8 1.223227 20681.906 -138351.64 2.0887136 51.100961 3100 175.92691 99249.8 1.223227 20681.895 -137617.77 2.0887136 51.100961 3150 173.6869 99249.8 1.223227 20682.093 -140614.18 2.0887136 51.100961 3200 172.54783 99249.8 1.223227 20681.924 -138417.61 2.0887136 51.100961 3250 178.38617 99249.8 1.223227 20681.903 -137789.25 2.0887136 51.100961 3300 179.79856 99249.8 1.223227 20681.999 -140720.39 2.0887136 51.100961 3350 185.40467 99249.8 1.223227 20681.923 -138958.28 2.0887136 51.100961 3400 179.38712 99249.8 1.223227 20681.797 -137602.48 2.0887136 51.100961 3450 179.43801 99249.8 1.223227 20681.856 -138834.44 2.0887136 51.100961 3500 179.51326 99249.8 1.223227 20681.883 -139788.22 2.0887136 51.100961 3550 178.47651 99249.8 1.223227 20681.916 -138289.04 2.0887136 51.100961 3600 179.91309 99249.8 1.223227 20681.947 -138885.67 2.0887136 51.100961 3650 175.88523 99249.8 1.223227 20681.878 -138165.61 2.0887136 51.100961 3700 185.2126 99249.8 1.223227 20681.847 -136672.58 2.0887136 51.100961 3750 185.45713 99249.8 1.223227 20681.963 -138602.62 2.0887136 51.100961 3800 179.52886 99249.8 1.223227 20681.861 -136224.11 2.0887136 51.100961 3850 172.83994 99249.8 1.223227 20681.982 -139839.37 2.0887136 51.100961 3900 182.78243 99249.8 1.223227 20681.914 -138645.84 2.0887136 51.100961 3950 183.18976 99249.8 1.223227 20681.891 -138335.84 2.0887136 51.100961 4000 171.23369 99249.8 1.223227 20681.97 -139766.4 2.0887136 51.100961 4050 173.43435 99249.8 1.223227 20681.949 -138226.1 2.0887136 51.100961 4100 178.08306 99249.8 1.223227 20681.974 -140454.81 2.0887136 51.100961 4150 179.40768 99249.8 1.223227 20681.863 -137825.11 2.0887136 51.100961 4200 177.72174 99249.8 1.223227 20681.913 -140339.09 2.0887136 51.100961 4250 182.56132 99249.8 1.223227 20681.913 -138526.35 2.0887136 51.100961 4300 180.81388 99249.8 1.223227 20681.91 -138518.74 2.0887136 51.100961 4350 176.19984 99249.8 1.223227 20681.926 -138962.58 2.0887136 51.100961 4400 180.99129 99249.8 1.223227 20681.89 -138459.29 2.0887136 51.100961 4450 175.91691 99249.8 1.223227 20681.905 -138400 2.0887136 51.100961 4500 180.33978 99249.8 1.223227 20682.046 -141539.63 2.0887136 51.100961 4550 179.29797 99249.8 1.223227 20681.814 -138476.31 2.0887136 51.100961 4600 182.23009 99249.8 1.223227 20681.896 -138708.54 2.0887136 51.100961 4650 177.90546 99249.8 1.223227 20681.847 -137803.94 2.0887136 51.100961 4700 177.43718 99249.8 1.223227 20681.869 -138455.23 2.0887136 51.100961 4750 179.84954 99249.8 1.223227 20681.891 -138292.32 2.0887136 51.100961 4800 167.76083 99249.8 1.223227 20681.956 -139892.96 2.0887136 51.100961 4850 173.94863 99249.8 1.223227 20681.861 -139460.59 2.0887136 51.100961 4900 177.51391 99249.8 1.223227 20681.953 -139677.86 2.0887136 51.100961 4950 179.50576 99249.8 1.223227 20681.973 -140158.41 2.0887136 51.100961 5000 179.22232 99249.8 1.223227 20681.957 -139186.79 2.0887136 51.100961 Loop time of 16.3021 on 32 procs for 5000 steps with 9101 atoms 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -134161.764551504 -140473.42707205 -139186.785446355 Force two-norm initial, final = 3339.7043 179.22232 Force max component initial, final = 96.563614 28.003678 Final line search alpha, max atom move = 7.0525211e-16 1.9749653e-14 Iterations, force evaluations = 5000 6116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5429 | 11.738 | 14.969 | 71.4 | 72.00 Bond | 0.064808 | 0.083484 | 0.098091 | 2.9 | 0.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.9221 | 4.1151 | 9.2464 | 119.1 | 25.24 Output | 0.0061028 | 0.0061364 | 0.0066402 | 0.1 | 0.04 Modify | 0.0086516 | 0.01137 | 0.017893 | 2.1 | 0.07 Other | | 0.3485 | | | 2.14 Nlocal: 284.406 ave 320 max 235 min Histogram: 1 0 2 4 1 8 8 3 3 2 Nghost: 3992.19 ave 4940 max 3005 min Histogram: 12 4 0 0 0 0 0 0 0 16 Neighs: 77181 ave 99538 max 39193 min Histogram: 2 5 1 0 0 0 2 12 6 4 Total # of neighbors = 2469793 Ave neighs/atom = 271.376 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix upperW unfix lowerW print "AFTER MINIMIZE WITH WALL..." AFTER MINIMIZE WITH WALL... print "zlow=${lowz}" zlow=2.08871360750244 print "zhigh=${highz}" zhigh=51.1009605744389 Total wall time: 0:04:02