#------------------------------------------------------------------------------- # 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 0.1584217581210865 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=1.54829243472109 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=56.4905130815211 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 = 7 7 10 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) = 9.457 | 9.649 | 10.06 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 231024.77 87907.553 1.3810535 0 17986.458 3283.9836 0 0 130762.33 -8027.8556 0 0 144004.92 0 Loop time of 8.539e-06 on 32 procs for 0 steps with 9101 atoms 106.5% 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 | | 8.539e-06 | | |100.00 Nlocal: 284.406 ave 319 max 252 min Histogram: 2 2 3 7 4 3 4 3 2 2 Nghost: 4364.72 ave 5359 max 3352 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 88443.8 ave 113246 max 55434 min Histogram: 1 4 3 0 1 5 6 7 2 3 Total # of neighbors = 2830203 Ave neighs/atom = 310.97715 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=${lowz}" zlow=1.54829243472109 print "zhigh=${highz}" zhigh=56.4905130815211 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 56.485019543091589 hi units box fix lower all indent 10.0 plane z 1.5537857132084156 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) = 10.58 | 10.77 | 11.19 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 38136.094 87907.553 1.3810535 1.5482924 56.490513 50 1458.4985 90664.59 1.3390568 0.72901489 57.394383 57 2340.5077 90867.258 1.3360702 0.61773964 57.409776 Loop time of 0.991336 on 32 procs for 57 steps with 9101 atoms 98.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 144004.918251383 -138636.702166779 -138887.194223968 Force two-norm initial, final = 38136.094 2340.5077 Force max component initial, final = 8134.59 1260.2625 Final line search alpha, max atom move = 1.3092315e-06 0.0016499753 Iterations, force evaluations = 57 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41444 | 0.64148 | 0.83085 | 14.2 | 64.71 Bond | 0.0033292 | 0.0041081 | 0.0048985 | 0.6 | 0.41 Neigh | 0.074464 | 0.074812 | 0.075273 | 0.1 | 7.55 Comm | 0.069891 | 0.25012 | 0.45818 | 20.6 | 25.23 Output | 6.0518e-05 | 6.1482e-05 | 7.0898e-05 | 0.0 | 0.01 Modify | 0.00034372 | 0.0004011 | 0.00076819 | 0.0 | 0.04 Other | | 0.02036 | | | 2.05 Nlocal: 284.406 ave 328 max 250 min Histogram: 2 9 3 2 2 3 3 4 2 2 Nghost: 4347.09 ave 5368 max 3339 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 88133.2 ave 114624 max 54062 min Histogram: 2 5 1 1 1 6 2 5 6 3 Total # of neighbors = 2820264 Ave neighs/atom = 309.88507 Ave special neighs/atom = 1.8929788 Neighbor list builds = 21 Dangerous builds = 5 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=0.617739639016854 print "zhigh=${highz}" zhigh=57.4097759290174 # 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 "56.485019543091589 - elapsed * 0.000014462143" variable zlow equal "1.5537857132084156 + elapsed * 0.000014462143" 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 0.997846 0.639014 8304 2 96.6714 23.7622 2768 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.57 | 10.94 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 18889.906 90861.184 1.3361595 428.55654 27227.657 -171675.99 -144059.34 8088.7858 1.5537857 56.48502 0.6189318 57.407172 1000 1000 7339.2323 90905.895 1.3355023 298.2 23654.766 -174963.27 -151096.98 5628.3727 1.5682479 56.470557 0.71605944 57.532244 2000 2000 5902.2823 91330.818 1.3292888 305.38737 23547.648 -178436.8 -154685.62 5764.0306 1.58271 56.456095 0.47835644 57.560118 3000 3000 6816.6789 90441.215 1.342364 308.16908 23332.986 -172692.72 -149146.34 5816.5339 1.5971721 56.441633 0.81602956 57.341789 4000 4000 7862.7626 90932.627 1.3351097 300.13224 23278.831 -167760.17 -144265.8 5664.8427 1.6116343 56.427171 0.59928098 57.432173 5000 5000 8222.2857 90453.814 1.3421771 303.29703 23289.639 -166258.98 -142753.65 5724.5765 1.6260964 56.412709 0.88017242 57.413806 6000 6000 6419.8283 90605.465 1.3399306 299.84663 23362.235 -174347.74 -150792.49 5659.4519 1.6405586 56.398247 0.68898845 57.317404 7000 7000 7489.9695 90037.188 1.3483877 305.72994 23191.131 -169201.65 -145806.76 5770.4965 1.6550207 56.383785 0.95914767 57.23239 8000 8000 7918.3385 90267.118 1.344953 299.66675 23359.652 -167388.81 -143824.22 5656.0568 1.6694829 56.369322 0.91453078 57.33148 9000 9000 6456.7916 90303.946 1.3444045 301.94922 23397.528 -175172.53 -151552.95 5699.1374 1.683945 56.35486 0.87533692 57.315303 10000 10000 7017.6287 90180.285 1.3462481 298.8808 23148.15 -168909.84 -145541.44 5641.2224 1.6984071 56.340398 0.90705344 57.269731 11000 11000 5112.173 89985.14 1.3491676 301.71354 23265.651 -178300.46 -154819.04 5694.6889 1.7128693 56.325936 0.9790161 57.219728 12000 12000 5635.9268 90188.589 1.3461241 304.14964 23258.746 -175294.82 -151836.09 5740.6691 1.7273314 56.311474 0.83379938 57.201667 13000 13000 6962.9159 90527.63 1.3410827 303.72113 23492.299 -172438.75 -148754.6 5732.5812 1.7417936 56.297012 0.7523281 57.332097 14000 14000 5404.9341 90217.606 1.3456912 300.35861 23404.152 -178287.57 -154677.02 5669.1153 1.7562557 56.28255 0.85238869 57.238392 15000 15000 5762.7963 90274.444 1.3448439 303.19376 23459.313 -176676.05 -153022.1 5722.6274 1.7707179 56.268087 0.82000967 57.241537 16000 16000 4423.6197 89743.54 1.3527997 301.38095 23190.997 -180090.48 -156682.9 5688.4115 1.78518 56.253625 1.143156 57.232869 17000 17000 4595.161 90214.669 1.345735 305.17511 23171.186 -177433.76 -154060.89 5760.0243 1.7996421 56.239163 0.82872037 57.212888 18000 18000 6222.383 89504.309 1.3564155 303.0933 23175.558 -171915.58 -148531.39 5720.7311 1.8141043 56.224701 1.0879521 57.028145 19000 19000 6922.7194 89737.68 1.3528881 301.35384 23401.659 -171736.06 -148144.25 5687.8997 1.8285664 56.210239 1.0130538 57.099104 20000 20000 6151.8992 89700.636 1.3534468 303.05769 23371.423 -174204.17 -150642.66 5720.0591 1.8430286 56.195777 1.1285905 57.191488 21000 21000 7067.5957 89445.661 1.3573049 300.92442 23161.397 -168878.45 -145532.61 5679.7947 1.8574907 56.181315 1.0899939 56.993532 22000 22000 6411.1114 89811.5 1.3517761 300.38002 23138.555 -172042.6 -148707.74 5669.5194 1.8719529 56.166852 0.87681368 57.009001 23000 23000 6286.014 89510.383 1.3563235 303.62757 23289.328 -173428.07 -149959.03 5730.8153 1.886415 56.15239 1.0412011 56.98519 24000 24000 6418.474 89489.409 1.3566414 298.26704 23256.466 -172792.78 -149325.29 5629.6381 1.9008771 56.137928 1.1062046 57.037085 25000 25000 7017.4445 89411.29 1.3578267 305.97574 23098.495 -169188.4 -145896.24 5775.1357 1.9153393 56.123466 1.0522746 56.934331 26000 26000 6414.9462 89773.476 1.3523486 302.45661 23330.476 -172685.21 -149162.17 5708.714 1.9298014 56.109004 0.91449976 57.022922 27000 27000 8029.1967 89442.781 1.3573486 299.62322 23406.034 -167306.37 -143699.94 5655.2353 1.9442636 56.094542 1.0729087 56.974647 28000 28000 6022.3263 89558.124 1.3556005 304.61396 23398.159 -175165.18 -151576.96 5749.4329 1.9587257 56.08008 1.076143 57.04997 29000 29000 6433.4256 89358.7 1.3586258 304.07083 23320.046 -172810.12 -149293.77 5739.1816 1.9731879 56.065617 1.1255825 56.97477 30000 30000 7777.539 89613.394 1.3547644 302.38655 23320.3 -167414.04 -143890.56 5707.3916 1.98765 56.051155 1.0204851 57.028856 31000 31000 6088.0973 89332.951 1.3590174 306.47722 23426.466 -174987.27 -151339.67 5784.601 2.0021121 56.036693 1.147598 56.980692 32000 32000 7668.8106 89560.531 1.355564 300.60383 23274.963 -168433.37 -144948.56 5673.7437 2.0165743 56.022231 1.0412049 57.016537 33000 33000 7296.2341 89432.877 1.3574989 303.45969 23362.875 -170363.48 -146763.71 5727.6467 2.0310364 56.007769 1.1158568 57.011405 34000 34000 8821.0875 89124.682 1.3621932 302.07636 23248.578 -164145.02 -140681.2 5701.5371 2.0454986 55.993307 1.2372627 56.940189 35000 35000 6526.0924 89399.082 1.3580121 304.36273 23245.03 -170801.49 -147325.81 5744.6912 2.0599607 55.978845 1.0139885 56.888415 36000 36000 6428.0865 89364.043 1.3585446 302.36352 23397.545 -174140.07 -150529.94 5706.9569 2.0744229 55.964382 1.0026389 56.855166 37000 37000 6227.4488 89097.527 1.3626084 303.61759 23237.396 -173456.46 -150032.99 5730.6269 2.088885 55.94992 1.2126659 56.89862 38000 38000 6128.1973 88996.702 1.3641521 301.11016 23362.398 -174115.54 -150568.78 5683.3005 2.1033471 55.935458 1.2356023 56.858541 39000 39000 6747.066 88924.836 1.3652545 303.14196 23439.308 -173265.2 -149607.77 5721.6497 2.1178093 55.920996 1.1633392 56.741362 40000 40000 7077.2121 88975.811 1.3644724 305.8867 23102.391 -168863.83 -145553.52 5773.4552 2.1322714 55.906534 1.2458079 56.85569 41000 41000 8540.349 89109.658 1.3624229 304.3833 23260.621 -164855.82 -141399.77 5745.0794 2.1467336 55.892072 1.1587967 56.852333 42000 42000 7598.4614 89021.313 1.3637749 307.68046 23517.167 -170860.7 -147150.8 5807.3115 2.1611957 55.87761 1.1627704 56.801091 43000 43000 7830.2268 89219.988 1.3607381 304.11 23521.621 -169403.88 -145687.41 5739.9209 2.1756579 55.863147 1.2710439 57.033536 44000 44000 5706.9098 88990.67 1.3642445 302.04375 23327.384 -175850.88 -152331.99 5700.9215 2.19012 55.848685 1.1784616 56.797631 45000 45000 6063.6363 89177.912 1.3613801 307.07391 23401.616 -175759.85 -152180.38 5795.8632 2.2045821 55.834223 1.0957667 56.831962 46000 46000 6532.9236 89000.23 1.364098 301.02158 23366.117 -173159.93 -149595.89 5681.6286 2.2190443 55.819761 1.2228987 56.848043 47000 47000 7527.7582 88543.085 1.3711408 302.88624 23334.843 -169764.82 -146227.71 5716.8231 2.2335064 55.805299 1.3298553 56.669283 48000 48000 7722.3062 88494.731 1.37189 298.50881 23387.35 -169234.12 -145647.46 5634.2012 2.2479686 55.790837 1.4717633 56.78097 49000 49000 7943.4905 88302.522 1.3748762 299.89496 23477.629 -168783.67 -145120.87 5660.3642 2.2624307 55.776375 1.4632534 56.65233 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969994 0.00169007 8304 2 103.7 0.19343 2768 50000 50000 7913.9424 88789.886 1.3673295 298.82367 23026.048 -166042.71 -142837.82 5640.1442 2.2768929 55.761912 1.273921 56.7676 51000 51000 6753.9499 88929.857 1.3651774 305.8907 23191.554 -171802.88 -148425.71 5773.5307 2.291355 55.74745 1.2037949 56.784956 52000 52000 7898.7998 88333.785 1.3743896 299.76391 23432.29 -169129.93 -145513.26 5657.8907 2.3058171 55.732988 1.4154355 56.624051 53000 53000 7041.6523 88489.948 1.3719641 301.36054 23170.569 -170727.91 -147358.71 5688.0262 2.3202793 55.718526 1.3691878 56.675406 54000 54000 7026.7119 88833.957 1.3666512 298.33159 23400.318 -171875.13 -148276.25 5630.8563 2.3347414 55.704064 1.1990973 56.720321 55000 55000 8286.7362 88546.131 1.3710936 296.54971 23141.942 -164458.64 -141133.26 5597.2244 2.3492036 55.689602 1.3015735 56.642906 56000 56000 8793.3036 88465.669 1.3723407 295.39298 23258.134 -163997.51 -140547.16 5575.3916 2.3636657 55.67514 1.3512804 56.642324 57000 57000 9892.9531 88405.339 1.3732772 301.4987 23354.594 -160284.62 -136729.62 5690.6339 2.3781279 55.660677 1.3766551 56.629992 58000 58000 8526.6113 88520.956 1.3714836 300.96396 23178.45 -164347.87 -140974.64 5680.5409 2.39259 55.646215 1.2685802 56.594177 59000 59000 9392.6191 88148.068 1.3772853 304.52978 23549.064 -164684.67 -140940.94 5747.844 2.4070522 55.631753 1.5035451 56.596088 60000 60000 9688.745 88148.195 1.3772833 303.54927 23511.18 -163480.23 -139763.72 5729.3375 2.4215143 55.617291 1.464969 56.557591 61000 61000 9455.9438 88166.964 1.3769901 304.09694 23570.02 -164676.05 -140895.29 5739.6745 2.4359764 55.602829 1.4206989 56.525051 62000 62000 11038.227 88216.957 1.3762097 297.12476 23431.667 -157332.56 -133690.43 5608.0782 2.4504386 55.588367 1.5139468 56.649545 63000 63000 11909.726 88181.708 1.3767598 302.03191 23534.244 -154365.69 -130631.24 5700.698 2.4649007 55.573905 1.4573842 56.570952 64000 64000 11128.76 88274.331 1.3753153 300.49373 23502.536 -156922.1 -133211.67 5671.6657 2.4793629 55.559442 1.4608716 56.632328 65000 65000 9257.702 88128.443 1.377592 303.61385 23375.305 -163871.05 -140308.71 5730.5563 2.493825 55.54498 1.4126394 56.492917 66000 66000 9352.8818 88611.713 1.3700789 299.2298 23423.544 -163767.08 -140151.13 5647.8097 2.5082872 55.530518 1.2396334 56.621954 67000 67000 10068.731 88341.325 1.3742723 300.84592 23590.82 -162038.99 -138265.04 5678.3131 2.5227493 55.516056 1.3326506 56.545979 68000 68000 10728.776 87801.287 1.382725 305.35067 23626.249 -160387.32 -136563.98 5763.338 2.5372114 55.501594 1.6065222 56.482327 69000 69000 9039.286 88072.468 1.3784675 296.58645 23524.798 -165199.56 -141479.7 5597.9178 2.5516736 55.487132 1.5519473 56.59724 70000 70000 7926.4398 88179.626 1.3767924 301.28032 23716.447 -172081.97 -148184.79 5686.5122 2.5661357 55.47267 1.3504258 56.462692 71000 71000 10477.128 88195.798 1.3765399 303.63951 23389.518 -159288.53 -135689.49 5731.0407 2.5805979 55.458207 1.4460631 56.568437 72000 72000 9492.15 87983.915 1.3798549 299.5643 23550.005 -164748.52 -140969.77 5654.1231 2.59506 55.443745 1.6369288 56.626876 73000 73000 10692.411 88386.294 1.3735731 303.67241 23685.455 -160589.64 -136712.13 5731.6617 2.6095222 55.429283 1.3774219 56.618856 74000 74000 8800.5767 87511.725 1.3873002 296.29232 23590.129 -167691.85 -143907.54 5592.3662 2.6239843 55.414821 1.6910991 56.385927 75000 75000 10416.244 87732.264 1.3838129 298.95051 23493.027 -160512.16 -136791.84 5642.5381 2.6384464 55.400359 1.5468893 56.379555 76000 76000 10642.877 87801.892 1.3827155 302.50456 23693.408 -161688.49 -137801.97 5709.6191 2.6529086 55.385897 1.6460038 56.522186 77000 77000 11383.8 87650.234 1.3851079 303.45061 23572.428 -157425.28 -133668.85 5727.4753 2.6673707 55.371435 1.6397638 56.42116 78000 78000 9475.2463 87496.088 1.3875482 305.4324 23440.674 -164067.54 -140435.12 5764.8805 2.6818329 55.356972 1.7364524 56.421507 79000 79000 9562.2396 87414.663 1.3888406 297.77519 23756.046 -165530.16 -141580.59 5620.3546 2.696295 55.34251 1.8048652 56.43903 80000 80000 7784.7381 87419.291 1.3887671 302.8412 23321.895 -168928.97 -145412.89 5715.973 2.7107572 55.328048 1.7107005 56.347757 81000 81000 10452.454 87331.771 1.3901589 304.18586 23652.287 -161269.89 -137425.04 5741.3528 2.7252193 55.313586 1.8474444 56.429801 82000 82000 10887.669 87403.768 1.3890137 300.54011 23458.801 -158777.51 -135124.47 5672.5411 2.7396814 55.299124 1.7495773 56.376933 83000 83000 11575.999 87458.63 1.3881424 303.70784 23493.235 -156641.95 -132932.71 5732.3304 2.7541436 55.284662 1.7781458 56.439789 84000 84000 9723.1816 87249.299 1.3914729 302.43282 23541.007 -164651.05 -140902.54 5708.265 2.7686057 55.2702 1.8681989 56.399011 85000 85000 12250.378 87430.179 1.3885942 303.81404 23823.02 -157582.38 -133581.37 5734.3347 2.7830679 55.255737 1.7937542 56.437616 86000 86000 12389.559 87118.032 1.3935695 304.97097 23764.564 -156317.65 -132358.51 5756.1713 2.79753 55.241275 1.848439 56.297209 87000 87000 10391.671 87172.092 1.3927053 300.45878 23647.5 -162056.36 -138211.54 5671.0061 2.8119922 55.226813 1.8654661 56.348024 88000 88000 11861.888 87236.904 1.3916706 296.90797 23618.808 -157023.63 -133206.81 5603.9863 2.8264543 55.212351 1.7860501 56.309115 89000 89000 12153.09 87224.397 1.3918702 302.0904 23692.652 -155178.33 -131296.53 5701.8021 2.8409164 55.197889 1.7904108 56.305659 90000 90000 12751.443 86842.7 1.3979878 301.11744 23592.634 -153704.06 -129899.86 5683.4379 2.8553786 55.183427 1.8473282 56.124016 91000 91000 10206.494 87327.049 1.390234 305.42058 23688.563 -164030.58 -140142.96 5764.6575 2.8698407 55.168965 1.7172302 56.296636 92000 92000 11581.702 87180.057 1.3925781 303.47741 23882.604 -161279.84 -137209.4 5727.9812 2.8843029 55.154502 1.9566216 56.444157 93000 93000 11883.179 87165.036 1.392818 307.73077 23840.42 -158725.75 -134679.29 5808.261 2.898765 55.14004 1.8964162 56.374564 94000 94000 10988.729 86975.295 1.3958566 302.0057 23583.003 -160337.47 -136543.05 5700.2033 2.9132272 55.125578 1.9353453 56.294904 95000 95000 11031.865 86793.741 1.3987764 306.82452 23765.638 -161109.04 -137155.36 5791.1561 2.9276893 55.111116 1.9034885 56.149577 96000 96000 12782.701 86882.658 1.3973448 303.63902 23847.738 -155628.68 -131584.03 5731.0315 2.9421514 55.096654 1.8951391 56.196801 97000 97000 12708.768 86882.762 1.3973432 304.0725 23668.567 -154507.02 -130638.64 5739.2132 2.9566136 55.082192 1.9509808 56.252707 98000 98000 11441.106 86868.626 1.3975706 306.49204 23853.801 -161226.98 -137176.29 5784.8808 2.9710757 55.06773 1.9671025 56.259994 99000 99000 11801.719 86727.974 1.3998371 303.11536 23988.845 -161440.41 -137255.74 5721.1476 2.9855379 55.053267 1.9880358 56.19302 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969991 0.00270789 8304 2 103.7 0.265115 2768 100000 100000 11501.791 87103.359 1.3938043 302.52422 23737.297 -160132.76 -136205.3 5709.99 3 55.038805 1.7936825 56.233282 Loop time of 245.439 on 32 procs for 100000 steps with 9101 atoms Performance: 35.202 ns/day, 0.682 hours/ns, 407.433 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 | 101.89 | 152.59 | 189.22 | 192.4 | 62.17 Bond | 0.053349 | 0.15781 | 0.3127 | 18.6 | 0.06 Neigh | 16.359 | 16.421 | 16.5 | 1.0 | 6.69 Comm | 22.761 | 55.021 | 96.891 | 253.5 | 22.42 Output | 0.011478 | 0.011588 | 0.012929 | 0.2 | 0.00 Modify | 13.162 | 17.678 | 25.352 | 112.4 | 7.20 Other | | 3.564 | | | 1.45 Nlocal: 284.406 ave 303 max 251 min Histogram: 1 0 0 3 2 4 10 5 2 5 Nghost: 4293.53 ave 5187 max 3382 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 87065.2 ave 105584 max 54466 min Histogram: 1 5 2 0 0 1 2 9 9 3 Total # of neighbors = 2786086 Ave neighs/atom = 306.12966 Ave special neighs/atom = 1.8929788 Neighbor list builds = 4822 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 58.038805256300002 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) = 11.85 | 12.14 | 12.45 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 3454.6831 86974.918 1.3958626 23737.297 -136205.27 1.8800344 56.239358 50 219.04392 86974.918 1.3958626 23511.135 -149700.11 1.8800344 56.239358 100 193.0998 86974.918 1.3958626 23538.129 -149466.3 1.8800344 56.239358 150 176.00684 86974.918 1.3958626 23544.539 -149794.16 1.8800344 56.239358 200 182.12033 86974.918 1.3958626 23545.033 -149307.24 1.8800344 56.239358 250 181.31 86974.918 1.3958626 23545.179 -149960.8 1.8800344 56.239358 300 175.81984 86974.918 1.3958626 23545.326 -152319.22 1.8800344 56.239358 350 175.99693 86974.918 1.3958626 23545.27 -149855.33 1.8800344 56.239358 400 175.89392 86974.918 1.3958626 23545.337 -150287.23 1.8800344 56.239358 450 175.34228 86974.918 1.3958626 23545.2 -148385.11 1.8800344 56.239358 500 182.01802 86974.918 1.3958626 23545.265 -150172.88 1.8800344 56.239358 550 168.39275 86974.918 1.3958626 23545.404 -151706.74 1.8800344 56.239358 600 178.20944 86974.918 1.3958626 23545.323 -149969.45 1.8800344 56.239358 650 177.96223 86974.918 1.3958626 23545.329 -151591 1.8800344 56.239358 700 184.28714 86974.918 1.3958626 23545.347 -150827.67 1.8800344 56.239358 750 182.76929 86974.918 1.3958626 23545.291 -148903.98 1.8800344 56.239358 800 172.086 86974.918 1.3958626 23545.351 -151439.02 1.8800344 56.239358 850 175.62339 86974.918 1.3958626 23545.299 -151155.84 1.8800344 56.239358 900 180.37369 86974.918 1.3958626 23545.289 -149947.4 1.8800344 56.239358 950 178.95729 86974.918 1.3958626 23545.321 -151018.51 1.8800344 56.239358 1000 169.6864 86974.918 1.3958626 23545.273 -150031.8 1.8800344 56.239358 1050 188.17998 86974.918 1.3958626 23545.22 -148557.16 1.8800344 56.239358 1100 169.61705 86974.918 1.3958626 23545.361 -150679.98 1.8800344 56.239358 1150 175.90717 86974.918 1.3958626 23545.331 -150561.06 1.8800344 56.239358 1200 178.22128 86974.918 1.3958626 23545.164 -148849.2 1.8800344 56.239358 1250 181.30464 86974.918 1.3958626 23545.344 -150169.64 1.8800344 56.239358 1300 176.68597 86974.918 1.3958626 23545.322 -151621.71 1.8800344 56.239358 1350 176.94506 86974.918 1.3958626 23545.168 -149102.86 1.8800344 56.239358 1400 181.76556 86974.918 1.3958626 23545.229 -149216.76 1.8800344 56.239358 1450 175.56788 86974.918 1.3958626 23545.489 -153030.16 1.8800344 56.239358 1500 176.21284 86974.918 1.3958626 23545.214 -150101.8 1.8800344 56.239358 1550 175.69495 86974.918 1.3958626 23545.298 -150441.08 1.8800344 56.239358 1600 182.09032 86974.918 1.3958626 23545.334 -149268.69 1.8800344 56.239358 1650 175.65843 86974.918 1.3958626 23545.298 -149769.48 1.8800344 56.239358 1700 176.45676 86974.918 1.3958626 23545.279 -150221.19 1.8800344 56.239358 1750 177.90297 86974.918 1.3958626 23545.342 -151066.31 1.8800344 56.239358 1800 174.69875 86974.918 1.3958626 23545.371 -150351.74 1.8800344 56.239358 1850 163.1664 86974.918 1.3958626 23545.313 -151252.56 1.8800344 56.239358 1900 177.31652 86974.918 1.3958626 23545.365 -152918.89 1.8800344 56.239358 1950 179.78666 86974.918 1.3958626 23545.319 -150105.16 1.8800344 56.239358 2000 180.61109 86974.918 1.3958626 23545.381 -150503.51 1.8800344 56.239358 2050 181.56932 86974.918 1.3958626 23545.266 -151325.26 1.8800344 56.239358 2100 178.2432 86974.918 1.3958626 23545.343 -150797.08 1.8800344 56.239358 2150 172.31218 86974.918 1.3958626 23545.312 -149322.54 1.8800344 56.239358 2200 178.68952 86974.918 1.3958626 23545.311 -149599.25 1.8800344 56.239358 2250 170.82177 86974.918 1.3958626 23545.265 -150218.64 1.8800344 56.239358 2300 177.28359 86974.918 1.3958626 23545.354 -150845.87 1.8800344 56.239358 2350 175.00379 86974.918 1.3958626 23545.287 -150936.4 1.8800344 56.239358 2400 184.59593 86974.918 1.3958626 23545.338 -150736.63 1.8800344 56.239358 2450 182.24208 86974.918 1.3958626 23545.247 -149653.24 1.8800344 56.239358 2500 175.10724 86974.918 1.3958626 23545.314 -151051.13 1.8800344 56.239358 2550 171.70661 86974.918 1.3958626 23545.443 -152238 1.8800344 56.239358 2600 183.02245 86974.918 1.3958626 23545.267 -148984.05 1.8800344 56.239358 2650 170.45772 86974.918 1.3958626 23545.279 -150170.09 1.8800344 56.239358 2700 181.94528 86974.918 1.3958626 23545.278 -150798.86 1.8800344 56.239358 2750 177.18953 86974.918 1.3958626 23545.337 -151383.71 1.8800344 56.239358 2800 180.85181 86974.918 1.3958626 23545.387 -151082.67 1.8800344 56.239358 2850 174.0905 86974.918 1.3958626 23545.325 -151178.18 1.8800344 56.239358 2900 172.97861 86974.918 1.3958626 23545.377 -150697.06 1.8800344 56.239358 2950 182.03058 86974.918 1.3958626 23545.313 -150029.36 1.8800344 56.239358 3000 179.89651 86974.918 1.3958626 23545.277 -150937.72 1.8800344 56.239358 3050 179.00429 86974.918 1.3958626 23545.375 -149767.4 1.8800344 56.239358 3100 169.84536 86974.918 1.3958626 23545.299 -150123.62 1.8800344 56.239358 3150 173.55921 86974.918 1.3958626 23545.336 -150021.58 1.8800344 56.239358 3200 177.31233 86974.918 1.3958626 23545.328 -151786.54 1.8800344 56.239358 3250 174.62136 86974.918 1.3958626 23545.297 -150078.22 1.8800344 56.239358 3300 178.74439 86974.918 1.3958626 23545.363 -150608.31 1.8800344 56.239358 3350 178.62719 86974.918 1.3958626 23545.316 -151869.68 1.8800344 56.239358 3400 184.27729 86974.918 1.3958626 23545.31 -151687.28 1.8800344 56.239358 3450 168.9334 86974.918 1.3958626 23545.269 -149941.98 1.8800344 56.239358 3500 173.93379 86974.918 1.3958626 23545.375 -152247.82 1.8800344 56.239358 3550 176.39564 86974.918 1.3958626 23545.346 -149696.42 1.8800344 56.239358 3600 184.7347 86974.918 1.3958626 23545.351 -150422.73 1.8800344 56.239358 3650 176.91227 86974.918 1.3958626 23545.343 -151733.35 1.8800344 56.239358 3700 173.72568 86974.918 1.3958626 23545.267 -150045.44 1.8800344 56.239358 3750 174.96053 86974.918 1.3958626 23545.329 -151314.85 1.8800344 56.239358 3800 174.2074 86974.918 1.3958626 23545.316 -150356.3 1.8800344 56.239358 3850 183.92617 86974.918 1.3958626 23545.348 -149975.58 1.8800344 56.239358 3900 179.62793 86974.918 1.3958626 23545.249 -150033.06 1.8800344 56.239358 3950 169.73534 86974.918 1.3958626 23545.411 -151982.63 1.8800344 56.239358 4000 181.93635 86974.918 1.3958626 23545.181 -150161.35 1.8800344 56.239358 4050 185.01663 86974.918 1.3958626 23545.353 -151040.77 1.8800344 56.239358 4100 180.31268 86974.918 1.3958626 23545.375 -151814.42 1.8800344 56.239358 4150 171.91829 86974.918 1.3958626 23545.21 -150105.74 1.8800344 56.239358 4200 185.67006 86974.918 1.3958626 23545.324 -151579.88 1.8800344 56.239358 4250 175.99622 86974.918 1.3958626 23545.282 -150293.84 1.8800344 56.239358 4300 175.38763 86974.918 1.3958626 23545.278 -149887.96 1.8800344 56.239358 4350 181.16543 86974.918 1.3958626 23545.235 -149736.04 1.8800344 56.239358 4400 174.72608 86974.918 1.3958626 23545.355 -151339.52 1.8800344 56.239358 4450 178.87301 86974.918 1.3958626 23545.307 -151275.28 1.8800344 56.239358 4500 179.57311 86974.918 1.3958626 23545.215 -149533.94 1.8800344 56.239358 4550 177.17915 86974.918 1.3958626 23545.309 -149341.83 1.8800344 56.239358 4600 174.68411 86974.918 1.3958626 23545.203 -148599.7 1.8800344 56.239358 4650 173.89015 86974.918 1.3958626 23545.393 -153018.24 1.8800344 56.239358 4700 173.97907 86974.918 1.3958626 23545.405 -152535.5 1.8800344 56.239358 4750 177.46922 86974.918 1.3958626 23545.368 -151329.16 1.8800344 56.239358 4800 175.10387 86974.918 1.3958626 23545.336 -151716.62 1.8800344 56.239358 4850 168.28808 86974.918 1.3958626 23545.266 -149914.16 1.8800344 56.239358 4900 181.97014 86974.918 1.3958626 23545.359 -150747.57 1.8800344 56.239358 4950 176.83086 86974.918 1.3958626 23545.278 -149996.29 1.8800344 56.239358 5000 180.03632 86974.918 1.3958626 23545.32 -151271.54 1.8800344 56.239358 Loop time of 17.5104 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 = -136205.274075291 -152173.928152954 -151271.543552543 Force two-norm initial, final = 3454.6831 180.03632 Force max component initial, final = 103.03382 22.26728 Final line search alpha, max atom move = 7.2655797e-16 1.617847e-14 Iterations, force evaluations = 5000 5986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6283 | 13.013 | 15.893 | 55.1 | 74.32 Bond | 0.065473 | 0.082474 | 0.096895 | 2.1 | 0.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2237 | 3.9941 | 8.1961 | 94.2 | 22.81 Output | 0.0063503 | 0.0063842 | 0.0068988 | 0.1 | 0.04 Modify | 0.0087189 | 0.011295 | 0.015222 | 2.0 | 0.06 Other | | 0.4027 | | | 2.30 Nlocal: 284.406 ave 309 max 251 min Histogram: 1 0 2 2 4 8 8 3 3 1 Nghost: 4290.31 ave 5177 max 3380 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 87060.9 ave 107413 max 55127 min Histogram: 1 4 3 0 0 1 4 10 7 2 Total # of neighbors = 2785950 Ave neighs/atom = 306.11471 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=${lowz}" zlow=1.88003441279204 print "zhigh=${highz}" zhigh=56.2393581280365 Total wall time: 0:04:24