#------------------------------------------------------------------------------- # 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 -3.1654949635978333 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=-2.72738526819783 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=48.5839213410022 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 80403.382 103905.4 1.168419 0 18049.944 3286.2391 0 0 77146.989 -6922.4112 0 0 91560.76 0 Loop time of 6.61344e-06 on 32 procs for 0 steps with 9101 atoms 86.9% 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 | | 6.613e-06 | | |100.00 Nlocal: 284.406 ave 330 max 247 min Histogram: 5 3 3 4 2 4 6 0 2 3 Nghost: 3940.47 ave 4883 max 2983 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 76902.5 ave 99686 max 45699 min Histogram: 7 1 0 0 0 3 4 10 3 4 Total # of neighbors = 2460879 Ave neighs/atom = 270.39655 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=${lowz}" zlow=-2.72738526819783 print "zhigh=${highz}" zhigh=48.5839213410022 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 48.578790936769167 hi units box fix lower all indent 10.0 plane z -2.7222547054700534 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 22810.21 103905.4 1.168419 -2.7273853 48.583921 40 2397.0374 104802.49 1.1584175 -2.8517125 48.902602 Loop time of 0.939259 on 32 procs for 40 steps with 9101 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 91560.7603700618 -132398.640908798 -132860.637143968 Force two-norm initial, final = 22810.21 2397.0374 Force max component initial, final = 4737.5342 1559.0709 Final line search alpha, max atom move = 1.5627096e-05 0.02436375 Iterations, force evaluations = 40 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39383 | 0.61229 | 0.77865 | 15.8 | 65.19 Bond | 0.0035717 | 0.0044459 | 0.0051652 | 0.7 | 0.47 Neigh | 0.072807 | 0.073016 | 0.073347 | 0.1 | 7.77 Comm | 0.07165 | 0.22921 | 0.42897 | 23.6 | 24.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00036237 | 0.00041521 | 0.00047033 | 0.0 | 0.04 Other | | 0.01989 | | | 2.12 Nlocal: 284.406 ave 329 max 244 min Histogram: 4 4 4 1 2 4 4 4 1 4 Nghost: 3936.41 ave 4888 max 2969 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 76778.8 ave 99288 max 45091 min Histogram: 6 1 1 0 0 4 5 6 4 5 Total # of neighbors = 2456920 Ave neighs/atom = 269.96154 Ave special neighs/atom = 1.8929788 Neighbor list builds = 24 Dangerous builds = 7 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=-2.85171251175018 print "zhigh=${highz}" zhigh=48.9026019217579 # 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 "48.578790936769167 - elapsed * 0.000057222547" variable zlow equal "-2.7222547054700534 + elapsed * 0.000057222547" 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 0.993658 0.63778 8304 2 97.2743 27.4138 2768 Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.42 | 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 10062.08 104968.22 1.1565885 428.55654 22043.502 -159669.11 -137281.47 8088.7858 -2.7222547 48.578791 -2.8604904 48.975666 1000 1000 60.398675 106142.27 1.1437953 298.2 20778.372 -171625.64 -150601.93 5628.3727 -2.6650322 48.521568 -3.0571251 49.358812 2000 2000 -508.8416 106277.92 1.1423354 302.05198 20559.684 -172002.94 -151200.82 5701.0769 -2.6078096 48.464346 -3.1988275 49.284098 3000 3000 52.848392 105504.36 1.1507111 304.7308 20351.679 -166508.22 -145926.5 5751.6382 -2.5505871 48.407123 -3.085819 49.0151 4000 4000 -884.53992 105128.94 1.1548203 305.21947 20562.623 -173281.86 -152483.1 5760.8616 -2.4933645 48.349901 -3.1011999 48.814327 5000 5000 758.66036 105039.32 1.1558056 303.33161 20309.059 -162767.38 -142254.59 5725.2292 -2.436142 48.292678 -3.1037655 48.767502 6000 6000 111.95279 105582.2 1.1498627 306.55569 20375.727 -166571.91 -146010.64 5786.0821 -2.3789194 48.235456 -3.2771772 48.862181 7000 7000 49.741656 104795.54 1.1584943 306.81421 20272.725 -165422.36 -144919.78 5790.9616 -2.3216969 48.178233 -2.8755748 48.87531 8000 8000 -1982.8685 105289.71 1.153057 296.42274 20155.247 -172502.24 -152141.41 5594.8278 -2.2644743 48.121011 -3.0097872 48.985132 9000 9000 -857.50975 105101.4 1.1551229 302.66566 20239.848 -168965.6 -148518.08 5712.6597 -2.2072518 48.063788 -2.9371473 48.96478 10000 10000 67.151728 104757.97 1.1589098 306.69802 20115.06 -163409.02 -143100.77 5788.7686 -2.1500292 48.006565 -2.9106445 48.821687 11000 11000 803.72116 104341.32 1.1635375 300.03235 20418.237 -163921.99 -143286.15 5662.9573 -2.0928067 47.949343 -2.6565951 48.86998 12000 12000 -125.22473 104396.8 1.1629192 305.19439 20368.42 -166917.29 -146340.04 5760.3881 -2.0355841 47.89212 -2.9633151 48.590659 13000 13000 702.55033 104412.65 1.1627425 302.1812 20513.394 -164860.93 -144137.53 5703.5157 -1.9783616 47.834898 -2.7639363 48.797868 14000 14000 1366.5064 103866.12 1.1688608 302.7062 20478.904 -161418.58 -140736.27 5713.4249 -1.921139 47.777675 -2.6771039 48.614808 15000 15000 286.69629 103555.73 1.1723642 300.08021 20305.831 -163932.89 -143448.41 5663.8606 -1.8639165 47.720453 -2.5825181 48.556116 16000 16000 1201.9389 103373.68 1.1744289 303.64583 20489.399 -161856.55 -141154.23 5731.16 -1.806694 47.66323 -2.5277719 48.520957 17000 17000 -601.8675 103265.22 1.1756624 307.51698 20416.941 -169371.58 -148770.11 5804.2259 -1.7494714 47.606008 -2.4290035 48.566166 18000 18000 -1127.8841 102743.78 1.1816291 299.08235 20263.714 -170199.77 -149737.4 5645.0266 -1.6922489 47.548785 -2.5187151 48.218953 19000 19000 2414.1967 102841.77 1.1805032 301.52543 20447.849 -156046.91 -135409.76 5691.1384 -1.6350263 47.491563 -2.496891 48.289168 20000 20000 456.76579 102290.36 1.1868669 303.32544 20375.349 -164779.81 -144202.02 5725.1127 -1.5778038 47.43434 -2.4561774 48.057578 21000 21000 392.9421 102122.71 1.1888152 296.16731 20474.36 -165068.91 -144396.25 5590.0066 -1.5205812 47.377117 -2.3609574 48.070012 22000 22000 230.5481 102785 1.1811551 297.84314 20359.359 -165693.09 -145128.74 5621.6372 -1.4633587 47.319895 -2.5007365 48.257291 23000 23000 -143.94517 101753.81 1.1931252 296.63112 20445.494 -167335.81 -146693 5598.761 -1.4061361 47.262672 -2.1208637 48.127931 24000 24000 737.01165 101971.17 1.1905819 303.32304 20459.123 -164189.6 -143514.61 5725.0674 -1.3489136 47.20545 -2.3037805 48.052353 25000 25000 999.38444 101385.67 1.1974575 302.09861 20356.676 -162246.63 -141681.57 5701.957 -1.291691 47.148227 -1.9375524 48.129447 26000 26000 302.82674 101647.82 1.1943693 302.3055 20579.854 -166897.43 -146091.5 5705.8619 -1.2344685 47.091005 -2.2921854 47.90427 27000 27000 1344.3552 101591.27 1.1950341 301.5736 20650.326 -162694.54 -141862.75 5692.0476 -1.1772459 47.033782 -2.1201288 48.048399 28000 28000 935.09004 101227.02 1.1993342 303.65946 20658.619 -164799.53 -143929.64 5731.4172 -1.1200234 46.97656 -1.9713177 48.017336 29000 29000 440.88651 101563.47 1.1953613 303.25092 20733.274 -168524.32 -147568.93 5723.7062 -1.0628008 46.919337 -2.280153 47.874646 30000 30000 202.45989 101258.13 1.1989658 297.70601 20637.028 -167738.18 -146884.21 5619.0488 -1.0055783 46.862115 -2.0834783 47.920538 31000 31000 3066.9915 100577.46 1.20708 303.72404 20945.045 -158705.9 -137538.68 5732.6361 -0.94835575 46.804892 -1.9257659 47.742114 32000 32000 4167.4197 100349.65 1.2098202 302.60169 20941.494 -153184.37 -132041.78 5711.4523 -0.8911332 46.747669 -1.7685443 47.786838 33000 33000 3084.9169 99758.34 1.2169913 300.76351 20870.87 -158329.85 -137264.89 5676.7577 -0.83391065 46.690447 -1.7140563 47.549322 34000 34000 3695.6131 99688.572 1.2178431 304.16875 20652.105 -153081 -132226.66 5741.0298 -0.77668811 46.633224 -1.689273 47.539651 35000 35000 977.28693 100076.76 1.2131191 302.66736 20674.104 -164560.65 -143685.2 5712.6918 -0.71946556 46.576002 -1.7448423 47.675781 36000 36000 1574.6705 99247.086 1.2232605 302.31533 20613.926 -162307.19 -141472.42 5706.0474 -0.66224301 46.518779 -1.6278157 47.383091 37000 37000 1917.4716 99103.89 1.225028 303.42737 20561.577 -160505.27 -139714.07 5727.0367 -0.60502047 46.461557 -1.4959073 47.444285 38000 38000 2366.9212 98550.355 1.2319087 300.19157 20785.886 -161146.92 -140144.75 5665.9626 -0.54779792 46.404334 -1.3288926 47.337949 39000 39000 3998.684 98672.512 1.2303835 304.71978 20823.473 -153883.6 -132857.65 5751.4301 -0.49057537 46.347112 -1.4349428 47.292224 40000 40000 2316.7418 98962.472 1.2267785 304.18571 20747.588 -160946.71 -139979.17 5741.3498 -0.43335283 46.289889 -1.4710021 47.399355 41000 41000 2476.0252 98252.782 1.2356397 298.45561 20649.716 -158440.22 -137577.57 5633.1972 -0.37613028 46.232667 -1.2497535 47.270139 42000 42000 4566.5224 98381.127 1.2340277 300.28455 20871.443 -152369.66 -131296.48 5667.7174 -0.31890773 46.175444 -1.2630485 47.320224 43000 43000 3722.1239 98369.205 1.2341773 303.2261 21012.159 -157646.19 -136419.74 5723.2377 -0.26168518 46.118221 -1.450169 47.127216 44000 44000 4095.5372 97480.155 1.2454333 303.71723 21097.876 -156635.91 -135340.74 5732.5076 -0.20446264 46.060999 -1.1102624 47.028086 45000 45000 5029.4093 97251.98 1.2483554 298.67524 20956.316 -151203.91 -130052.93 5637.3425 -0.14724009 46.003776 -1.0500796 46.97559 46000 46000 4839.6113 97514.696 1.2449922 302.72715 21085.662 -153057.7 -131786.38 5713.8204 -0.090017543 45.946554 -1.1055276 47.049878 47000 47000 3830.0445 97924.508 1.2397819 308.03772 21157.285 -157538.54 -136171.22 5814.0546 -0.032794996 45.889331 -1.2917583 47.066024 48000 48000 5694.7754 97060.86 1.2508135 300.1843 21219.666 -150376.69 -128934.08 5665.8253 0.024427551 45.832109 -1.0983439 46.832945 49000 49000 4715.5125 96527.888 1.2577198 307.43282 21029.586 -153797.65 -132556.29 5802.6375 0.081650098 45.774886 -0.80928988 46.858803 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969992 0.00304445 8304 2 103.699 0.257375 2768 50000 50000 5413.6274 96864.809 1.2533451 302.62341 21194.923 -152888.26 -131480.28 5711.8623 0.13887264 45.717664 -1.0177033 46.81677 51000 51000 5917.4057 96296.865 1.2607372 300.9326 21120.004 -149081.57 -127754.28 5679.949 0.19609519 45.660441 -0.9030245 46.650983 52000 52000 6238.8455 96458.085 1.25863 296.95102 21496.334 -151452.44 -129743.26 5604.7987 0.25331774 45.603218 -0.99818741 46.635435 53000 53000 3474.1556 96104.488 1.2632608 298.05064 21376.283 -163175.34 -141571.3 5625.5537 0.31054029 45.545996 -0.84626064 46.612746 54000 54000 6422.122 95780.955 1.2675279 303.82511 21366.236 -150650.49 -129047.38 5734.5437 0.36776283 45.488773 -0.70767151 46.591566 55000 55000 6982.8547 95427.276 1.2722257 303.22196 21297.711 -147357.68 -125834.44 5723.1596 0.42498538 45.431551 -0.55222708 46.572354 56000 56000 6318.2828 95486.644 1.2714347 303.18013 21534.646 -152694.91 -130920.43 5722.3701 0.48220793 45.374328 -0.6051106 46.548788 57000 57000 5242.601 94910.967 1.2791465 303.75098 21589.476 -158718.94 -136911.5 5733.1445 0.53943047 45.317106 -0.42923131 46.440382 58000 58000 6518.2388 94827.734 1.2802693 300.85187 21346.433 -150848.72 -129299.33 5678.4253 0.59665302 45.259883 -0.48618974 46.342321 59000 59000 6954.8667 94717.688 1.2817567 301.25195 21652.657 -151730.2 -129869.31 5685.9767 0.65387557 45.202661 -0.38811304 46.386054 60000 60000 6913.2069 94553.946 1.2839764 301.36161 21567.401 -151413.44 -129630.31 5688.0465 0.71109811 45.145438 -0.52786075 46.165446 61000 61000 7266.3489 94123.196 1.2898525 304.57321 21473.11 -149426.04 -127734.54 5748.6637 0.76832066 45.088216 -0.27970928 46.200881 62000 62000 6478.6124 94206.392 1.2887133 303.25358 21712.949 -154415.58 -132496.31 5723.7564 0.82554321 45.030993 -0.33402682 46.187648 63000 63000 8250.7166 93847.717 1.2936387 299.73956 21871.64 -148492.05 -126413.56 5657.4311 0.88276576 44.97377 -0.25930125 46.08525 64000 64000 6290.9046 93427.485 1.2994574 302.96167 21706.586 -156145.28 -134238.38 5718.2468 0.9399883 44.916548 -0.14507094 45.991959 65000 65000 6418.7006 93693.304 1.2957707 304.08449 21664.438 -154725.06 -132844.83 5739.4394 0.99721085 44.859325 -0.16658226 46.101716 66000 66000 7823.257 93086.855 1.3042125 299.09216 21827.526 -151010.09 -128972.41 5645.2117 1.0544334 44.802103 -0.076821267 45.891996 67000 67000 11182.851 92673.318 1.3100322 300.3721 22111.837 -140106.75 -117755.59 5669.3699 1.1116559 44.74488 0.10660941 45.871211 68000 68000 9812.7026 92678.792 1.3099549 302.60956 22133.231 -146513.38 -124171.57 5711.6009 1.1688785 44.687658 0.026210907 45.793516 69000 69000 9429.8928 92595.169 1.3111379 298.83804 21971.359 -146561.75 -124374.82 5640.4153 1.226101 44.630435 0.028937107 45.754946 70000 70000 11929.311 92411.412 1.313745 302.61436 21914.833 -135879.04 -113749.9 5711.6916 1.2833236 44.573213 0.073828871 45.709094 71000 71000 10454.95 91841.158 1.3219023 302.29046 22126.799 -143309.76 -120991.42 5705.578 1.3405461 44.51599 0.29431676 45.647975 72000 72000 9449.2097 92182.489 1.3170076 304.19809 22058.051 -147324.8 -125056.58 5741.5836 1.3977687 44.458768 0.15066552 45.672882 73000 73000 10264.454 91598.175 1.3254089 306.71165 22339.01 -146677.59 -124131.06 5789.0257 1.4549912 44.401545 0.23280708 45.466474 74000 74000 11026.442 91168.105 1.3316613 304.54831 22220.141 -143985.18 -121564.01 5748.1938 1.5122138 44.344322 0.46205691 45.483343 75000 75000 10768.666 91352.13 1.3289787 304.53978 22371.266 -144359.88 -121797.09 5748.0328 1.5694363 44.2871 0.3904177 45.502581 76000 76000 11505.332 91082.654 1.3329106 307.49347 22500.181 -143954.12 -121212.35 5803.7823 1.6266589 44.229877 0.45356748 45.432656 77000 77000 12183.306 90767.638 1.3375366 303.99024 22464.264 -141962.29 -119281.38 5737.6606 1.6838814 44.172655 0.57862462 45.40215 78000 78000 11380.954 90549.255 1.3407624 305.11904 22713.036 -146090.57 -123168.9 5758.966 1.741104 44.115432 0.63749759 45.353179 79000 79000 11438.109 90490.528 1.3416325 300.94931 22671.186 -146087.14 -123216.14 5680.2645 1.7983265 44.05821 0.69410867 45.380789 80000 80000 12353.668 89867.665 1.3509312 304.71731 22753.021 -144078.51 -121130.21 5751.3836 1.8555491 44.000987 0.78119106 45.160285 81000 81000 11717.975 89557.403 1.3556114 301.26744 22759.28 -147228.14 -124268.23 5686.2691 1.9127716 43.943765 0.85783807 45.083716 82000 82000 12921.814 89900.182 1.3504426 306.71053 22851.418 -144076.71 -121019.96 5789.0047 1.9699941 43.886542 0.75296062 45.148112 83000 83000 14628.907 89824.354 1.3515826 306.23017 23031.038 -138639.25 -115401.56 5779.9381 2.0272167 43.82932 0.79187396 45.149579 84000 84000 14638.265 89548.046 1.355753 299.94269 23001.996 -138046.73 -114833.26 5661.2651 2.0844392 43.772097 0.8433243 45.064581 85000 85000 15859.302 89518.024 1.3562077 301.57789 23230.221 -135469.42 -112022.92 5692.1287 2.1416618 43.714874 0.93804898 45.14448 86000 86000 15583.454 89198.856 1.3610605 304.24269 23288.713 -137473.34 -113969.79 5742.4253 2.1988843 43.657652 0.921667 44.970485 87000 87000 15481.92 88828.692 1.3667322 302.47517 23186.639 -136624.13 -113222 5709.0643 2.2561069 43.600429 0.97691956 44.84294 88000 88000 15301.428 88681.719 1.3689973 302.4482 23279.562 -138658.25 -115192.3 5708.5552 2.3133294 43.543207 1.0015497 44.794991 89000 89000 15917.113 88369.345 1.3738365 299.39248 23547.078 -139667.76 -115912.31 5650.8801 2.370552 43.485984 1.1642822 44.803465 90000 90000 16978.925 88022.182 1.379255 297.71239 23604.059 -136137.33 -112334.01 5619.1693 2.4277745 43.428762 1.224895 44.692639 91000 91000 18071.802 88212.4 1.3762808 304.83737 23679.669 -132843.81 -108971.38 5753.6496 2.4849971 43.371539 1.1932212 44.7549 92000 92000 18215.627 87817.068 1.3824765 304.0749 23611.927 -132703.31 -108887.84 5739.2584 2.5422196 43.314317 1.3095676 44.676021 93000 93000 17016.028 87459.323 1.3881314 298.2 23753.983 -138487.8 -114527.86 5628.3727 2.5994422 43.257094 1.3539506 44.54374 94000 94000 18239.242 87617.779 1.385621 297.13982 24011.644 -137047.78 -112842.06 5608.3623 2.6566647 43.199872 1.3408245 44.608863 95000 95000 18698.088 87404.401 1.3890037 300.60551 23993.149 -135980.82 -111771.75 5673.7755 2.7138873 43.142649 1.3056773 44.468344 96000 96000 18307.383 86948.454 1.3962874 297.52407 23834.841 -136174.6 -112152.19 5615.6149 2.7711098 43.085426 1.5066363 44.444145 97000 97000 19344.413 86995.538 1.3955317 300.12003 23931.441 -133035.9 -108896.74 5664.6122 2.8283324 43.028204 1.4720025 44.432762 98000 98000 20067.595 86941.411 1.3964006 304.829 24250.929 -133438.08 -108963.68 5753.4917 2.8855549 42.970981 1.3148875 44.248918 99000 99000 21030.269 87067.105 1.3943846 299.91209 24190.023 -129728.43 -105319.68 5660.6876 2.9427774 42.913759 1.2996026 44.295704 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969984 0.00326655 8304 2 103.699 0.288153 2768 100000 100000 19591.446 86375.965 1.4055419 298.30473 24076.929 -135290.41 -111014.45 5630.3495 3 42.856536 1.506419 44.161216 Loop time of 231.171 on 32 procs for 100000 steps with 9101 atoms Performance: 37.375 ns/day, 0.642 hours/ns, 432.581 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 | 92.137 | 140.54 | 173.03 | 215.2 | 60.80 Bond | 0.04918 | 0.15194 | 0.30174 | 20.9 | 0.07 Neigh | 17.138 | 17.185 | 17.247 | 0.8 | 7.43 Comm | 24.008 | 51.855 | 90.681 | 280.2 | 22.43 Output | 0.011215 | 0.011337 | 0.012786 | 0.2 | 0.00 Modify | 13.755 | 17.72 | 26.192 | 114.1 | 7.67 Other | | 3.708 | | | 1.60 Nlocal: 284.406 ave 312 max 260 min Histogram: 5 0 6 3 2 3 8 1 2 2 Nghost: 4187.38 ave 5069 max 3272 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 84764.8 ave 104924 max 56281 min Histogram: 3 4 1 0 0 4 6 6 5 3 Total # of neighbors = 2712475 Ave neighs/atom = 298.04142 Ave special neighs/atom = 1.8929788 Neighbor list builds = 4893 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 45.856536231299117 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) = 11.84 | 12.06 | 12.44 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 3445.8257 86417.95 1.404859 24076.929 -111014.4 1.518026 44.193557 50 217.00674 86417.95 1.404859 23723.405 -140010.76 1.518026 44.193557 100 193.59227 86417.95 1.404859 23710.411 -142204.93 1.518026 44.193557 150 181.39126 86417.95 1.404859 23707.247 -143212.74 1.518026 44.193557 200 179.7033 86417.95 1.404859 23706.646 -144024.12 1.518026 44.193557 250 176.71792 86417.95 1.404859 23706.329 -143668.9 1.518026 44.193557 300 190.17448 86417.95 1.404859 23706.226 -142875.94 1.518026 44.193557 350 179.26921 86417.95 1.404859 23706.307 -142517.24 1.518026 44.193557 400 176.35645 86417.95 1.404859 23706.421 -145852.72 1.518026 44.193557 450 180.27698 86417.95 1.404859 23706.357 -145828.36 1.518026 44.193557 500 179.56228 86417.95 1.404859 23706.376 -144384.48 1.518026 44.193557 550 188.28272 86417.95 1.404859 23706.231 -141383.13 1.518026 44.193557 600 185.96381 86417.95 1.404859 23706.293 -143626.34 1.518026 44.193557 650 174.62059 86417.95 1.404859 23706.303 -144117.7 1.518026 44.193557 700 173.69408 86417.95 1.404859 23706.31 -143101.41 1.518026 44.193557 750 186.44057 86417.95 1.404859 23706.237 -141650.16 1.518026 44.193557 800 178.52364 86417.95 1.404859 23706.266 -142650.64 1.518026 44.193557 850 176.98668 86417.95 1.404859 23706.296 -143117.69 1.518026 44.193557 900 180.72587 86417.95 1.404859 23706.234 -142510.31 1.518026 44.193557 950 181.93954 86417.95 1.404859 23706.296 -144626.22 1.518026 44.193557 1000 176.39289 86417.95 1.404859 23706.313 -142649.92 1.518026 44.193557 1050 172.39822 86417.95 1.404859 23706.37 -144698.7 1.518026 44.193557 1100 185.53531 86417.95 1.404859 23706.215 -141682.15 1.518026 44.193557 1150 177.86772 86417.95 1.404859 23706.329 -144065.36 1.518026 44.193557 1200 173.18238 86417.95 1.404859 23706.262 -143312.18 1.518026 44.193557 1250 180.18259 86417.95 1.404859 23706.237 -141929.02 1.518026 44.193557 1300 187.98905 86417.95 1.404859 23706.338 -145389.12 1.518026 44.193557 1350 176.49307 86417.95 1.404859 23706.307 -143379.95 1.518026 44.193557 1400 173.72323 86417.95 1.404859 23706.314 -143983.38 1.518026 44.193557 1450 186.15733 86417.95 1.404859 23706.314 -143921.13 1.518026 44.193557 1500 175.38959 86417.95 1.404859 23706.196 -141964.73 1.518026 44.193557 1550 188.58671 86417.95 1.404859 23706.436 -146099.54 1.518026 44.193557 1600 180.5419 86417.95 1.404859 23706.252 -143626.77 1.518026 44.193557 1650 177.80364 86417.95 1.404859 23706.403 -145080.55 1.518026 44.193557 1700 177.31256 86417.95 1.404859 23706.214 -141080.78 1.518026 44.193557 1750 179.67349 86417.95 1.404859 23706.358 -143605.11 1.518026 44.193557 1800 179.11074 86417.95 1.404859 23706.24 -142616.43 1.518026 44.193557 1850 178.60302 86417.95 1.404859 23706.328 -143349.04 1.518026 44.193557 1900 177.44977 86417.95 1.404859 23706.296 -144478.46 1.518026 44.193557 1950 193.83812 86417.95 1.404859 23706.431 -143991.86 1.518026 44.193557 2000 183.01649 86417.95 1.404859 23706.265 -141621.75 1.518026 44.193557 2050 182.07816 86417.95 1.404859 23706.287 -143824.15 1.518026 44.193557 2100 179.40892 86417.95 1.404859 23706.272 -142851.94 1.518026 44.193557 2150 179.8431 86417.95 1.404859 23706.288 -143416.4 1.518026 44.193557 2200 174.67619 86417.95 1.404859 23706.284 -143510.72 1.518026 44.193557 2250 174.70094 86417.95 1.404859 23706.284 -142602.55 1.518026 44.193557 2300 169.0354 86417.95 1.404859 23706.408 -144517.12 1.518026 44.193557 2350 174.43506 86417.95 1.404859 23706.275 -143777.21 1.518026 44.193557 2400 180.83915 86417.95 1.404859 23706.351 -143877.04 1.518026 44.193557 2450 175.19992 86417.95 1.404859 23706.292 -143157.8 1.518026 44.193557 2500 178.26187 86417.95 1.404859 23706.308 -143724.39 1.518026 44.193557 2550 178.60203 86417.95 1.404859 23706.301 -142504.29 1.518026 44.193557 2600 176.07802 86417.95 1.404859 23706.37 -144532.9 1.518026 44.193557 2650 180.89202 86417.95 1.404859 23706.255 -141948.09 1.518026 44.193557 2700 179.88996 86417.95 1.404859 23706.331 -143584.42 1.518026 44.193557 2750 174.77658 86417.95 1.404859 23706.31 -144974.99 1.518026 44.193557 2800 179.33303 86417.95 1.404859 23706.318 -143103.72 1.518026 44.193557 2850 180.46505 86417.95 1.404859 23706.293 -142961.16 1.518026 44.193557 2900 185.30574 86417.95 1.404859 23706.42 -145411.79 1.518026 44.193557 2950 177.49076 86417.95 1.404859 23706.285 -143826.17 1.518026 44.193557 3000 180.77359 86417.95 1.404859 23706.333 -143916.88 1.518026 44.193557 3050 173.83456 86417.95 1.404859 23706.291 -143113 1.518026 44.193557 3100 180.60359 86417.95 1.404859 23706.246 -142836.64 1.518026 44.193557 3150 179.96172 86417.95 1.404859 23706.288 -144284.2 1.518026 44.193557 3200 174.23356 86417.95 1.404859 23706.269 -141366.86 1.518026 44.193557 3250 183.27293 86417.95 1.404859 23706.268 -141732.29 1.518026 44.193557 3300 183.21585 86417.95 1.404859 23706.27 -143813.01 1.518026 44.193557 3350 182.4829 86417.95 1.404859 23706.32 -143605.73 1.518026 44.193557 3400 176.08092 86417.95 1.404859 23706.346 -143737.15 1.518026 44.193557 3450 179.29524 86417.95 1.404859 23706.307 -143691.63 1.518026 44.193557 3500 183.10949 86417.95 1.404859 23706.35 -144784.54 1.518026 44.193557 3550 179.72356 86417.95 1.404859 23706.285 -144120.46 1.518026 44.193557 3600 184.08028 86417.95 1.404859 23706.327 -142549.66 1.518026 44.193557 3650 189.42902 86417.95 1.404859 23706.247 -142358.78 1.518026 44.193557 3700 179.25917 86417.95 1.404859 23706.315 -142842.37 1.518026 44.193557 3750 176.73503 86417.95 1.404859 23706.319 -143208.4 1.518026 44.193557 3800 180.74728 86417.95 1.404859 23706.303 -143849.91 1.518026 44.193557 3850 179.10018 86417.95 1.404859 23706.305 -143277.83 1.518026 44.193557 3900 172.88567 86417.95 1.404859 23706.34 -144957.67 1.518026 44.193557 3950 185.85532 86417.95 1.404859 23706.337 -144744.05 1.518026 44.193557 4000 177.25946 86417.95 1.404859 23706.269 -142580.04 1.518026 44.193557 4050 181.08094 86417.95 1.404859 23706.369 -143941.65 1.518026 44.193557 4100 172.91854 86417.95 1.404859 23706.258 -142764.63 1.518026 44.193557 4150 174.31748 86417.95 1.404859 23706.29 -143650.91 1.518026 44.193557 4200 177.71946 86417.95 1.404859 23706.317 -143056.11 1.518026 44.193557 4250 175.3184 86417.95 1.404859 23706.283 -143513.06 1.518026 44.193557 4300 179.35679 86417.95 1.404859 23706.274 -143136.58 1.518026 44.193557 4350 173.6501 86417.95 1.404859 23706.297 -144611.66 1.518026 44.193557 4400 183.19803 86417.95 1.404859 23706.237 -142068.45 1.518026 44.193557 4450 185.28962 86417.95 1.404859 23706.282 -142883.45 1.518026 44.193557 4500 176.96083 86417.95 1.404859 23706.275 -142957.91 1.518026 44.193557 4550 172.95557 86417.95 1.404859 23706.238 -141910.82 1.518026 44.193557 4600 183.40963 86417.95 1.404859 23706.307 -144051.25 1.518026 44.193557 4650 175.74144 86417.95 1.404859 23706.348 -144721.33 1.518026 44.193557 4700 173.49767 86417.95 1.404859 23706.4 -144458.21 1.518026 44.193557 4750 183.54252 86417.95 1.404859 23706.215 -142387.76 1.518026 44.193557 4800 174.88954 86417.95 1.404859 23706.275 -143607.24 1.518026 44.193557 4850 186.6905 86417.95 1.404859 23706.286 -143299.99 1.518026 44.193557 4900 183.72154 86417.95 1.404859 23706.333 -144480.82 1.518026 44.193557 4950 177.12936 86417.95 1.404859 23706.365 -145774.31 1.518026 44.193557 5000 187.8316 86417.95 1.404859 23706.344 -144250.35 1.518026 44.193557 Loop time of 16.7855 on 32 procs for 5000 steps with 9101 atoms 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -111014.400714473 -143796.936636822 -144250.351109996 Force two-norm initial, final = 3445.8257 187.8316 Force max component initial, final = 107.12198 21.912576 Final line search alpha, max atom move = 7.1712583e-16 1.5714074e-14 Iterations, force evaluations = 5000 5942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0836 | 12.734 | 15.306 | 52.3 | 75.86 Bond | 0.069924 | 0.081565 | 0.095985 | 2.0 | 0.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0496 | 3.4706 | 6.6585 | 87.5 | 20.68 Output | 0.0064444 | 0.0064824 | 0.0069661 | 0.1 | 0.04 Modify | 0.0085228 | 0.012239 | 0.016895 | 2.9 | 0.07 Other | | 0.4804 | | | 2.86 Nlocal: 284.406 ave 311 max 259 min Histogram: 5 0 4 4 2 2 8 2 2 3 Nghost: 4188.81 ave 5074 max 3262 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 84763 ave 104540 max 56659 min Histogram: 5 2 1 0 1 4 4 6 4 5 Total # of neighbors = 2712415 Ave neighs/atom = 298.03483 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=${lowz}" zlow=1.51802603642427 print "zhigh=${highz}" zhigh=44.1935567569623 Total wall time: 0:04:09