#------------------------------------------------------------------------------- # 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 -7.1478145445083783 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=-0.107615946808378 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=41.3626998577916 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) = 8.327 | 8.663 | 9.091 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 -5046.383 66352.505 0.9918756 0 12401.918 1716.9321 0 0 24973.36 -2729.679 0 0 36362.532 0 Loop time of 4.1375e-06 on 8 procs for 0 steps with 6600 atoms 105.7% 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 | | 4.137e-06 | | |100.00 Nlocal: 825 ave 849 max 795 min Histogram: 1 0 1 0 2 0 0 2 0 2 Nghost: 7306.38 ave 7412 max 7218 min Histogram: 1 0 3 1 0 0 1 1 0 1 Neighs: 426001 ave 492463 max 367137 min Histogram: 2 0 2 0 0 1 0 1 0 2 Total # of neighbors = 3408009 Ave neighs/atom = 516.365 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=${lowz}" zlow=-0.107615946808378 print "zhigh=${highz}" zhigh=41.3626998577916 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 41.358553093597621 hi units box fix lower all indent 10.0 plane z -0.10346926151237756 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) = 9.452 | 9.788 | 10.22 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 9784.5479 66352.505 0.9918756 -0.10761595 41.3627 50 822.92413 66579.059 0.98850047 -0.24453377 41.367378 100 258.15419 67025.056 0.98192281 -0.44902632 41.441634 150 164.49826 66726.887 0.98631054 -0.42528995 41.279014 200 133.67557 66731.246 0.9862461 -0.41192292 41.295106 250 104.62878 66731.246 0.9862461 -0.41192292 41.295106 300 92.392804 66603.408 0.98813909 -0.403478 41.223652 350 91.012347 66603.408 0.98813909 -0.403478 41.223652 400 81.0213 66603.408 0.98813909 -0.403478 41.223652 450 81.540337 66603.408 0.98813909 -0.403478 41.223652 500 74.708052 66603.408 0.98813909 -0.403478 41.223652 550 74.965302 66603.408 0.98813909 -0.403478 41.223652 600 71.305019 66603.408 0.98813909 -0.403478 41.223652 650 72.813128 66603.408 0.98813909 -0.403478 41.223652 700 71.741925 66603.408 0.98813909 -0.403478 41.223652 750 72.548606 66501.256 0.98965697 -0.38259685 41.180688 800 69.205064 66501.256 0.98965697 -0.38259685 41.180688 850 70.355515 66501.256 0.98965697 -0.38259685 41.180688 900 67.962081 66501.256 0.98965697 -0.38259685 41.180688 950 65.350968 66501.256 0.98965697 -0.38259685 41.180688 1000 65.298277 66501.256 0.98965697 -0.38259685 41.180688 1050 64.233212 66501.256 0.98965697 -0.38259685 41.180688 1100 65.313429 66501.256 0.98965697 -0.38259685 41.180688 1150 65.810876 66501.256 0.98965697 -0.38259685 41.180688 1200 67.068469 66501.256 0.98965697 -0.38259685 41.180688 1250 66.72875 66501.256 0.98965697 -0.38259685 41.180688 1300 65.384463 66501.256 0.98965697 -0.38259685 41.180688 1350 66.553817 66501.256 0.98965697 -0.38259685 41.180688 1400 66.63881 66501.256 0.98965697 -0.38259685 41.180688 1450 66.773407 66501.256 0.98965697 -0.38259685 41.180688 1500 64.847047 66501.256 0.98965697 -0.38259685 41.180688 1550 65.045538 66501.256 0.98965697 -0.38259685 41.180688 1600 66.31373 66501.256 0.98965697 -0.38259685 41.180688 1650 66.726636 66501.256 0.98965697 -0.38259685 41.180688 1700 66.642102 66501.256 0.98965697 -0.38259685 41.180688 1750 66.158331 66501.256 0.98965697 -0.38259685 41.180688 1800 64.693522 66501.256 0.98965697 -0.38259685 41.180688 1850 65.272262 66501.256 0.98965697 -0.38259685 41.180688 1900 64.963483 66501.256 0.98965697 -0.38259685 41.180688 1950 65.280647 66501.256 0.98965697 -0.38259685 41.180688 2000 66.203427 66501.256 0.98965697 -0.38259685 41.180688 2050 64.238986 66501.256 0.98965697 -0.38259685 41.180688 2100 64.344914 66501.256 0.98965697 -0.38259685 41.180688 2150 66.363036 66501.256 0.98965697 -0.38259685 41.180688 2200 65.806781 66501.256 0.98965697 -0.38259685 41.180688 2250 65.887245 66501.256 0.98965697 -0.38259685 41.180688 2300 66.22497 66501.256 0.98965697 -0.38259685 41.180688 2350 63.240992 66501.256 0.98965697 -0.38259685 41.180688 2400 66.19775 66501.256 0.98965697 -0.38259685 41.180688 2450 66.151033 66501.256 0.98965697 -0.38259685 41.180688 2500 63.584888 66501.256 0.98965697 -0.38259685 41.180688 2550 65.616006 66501.256 0.98965697 -0.38259685 41.180688 2600 66.035835 66501.256 0.98965697 -0.38259685 41.180688 2650 66.32115 66501.256 0.98965697 -0.38259685 41.180688 2700 66.70026 66501.256 0.98965697 -0.38259685 41.180688 2750 64.000582 66501.256 0.98965697 -0.38259685 41.180688 2800 65.142458 66501.256 0.98965697 -0.38259685 41.180688 2850 65.613975 66501.256 0.98965697 -0.38259685 41.180688 2900 65.716761 66501.256 0.98965697 -0.38259685 41.180688 2950 66.469973 66501.256 0.98965697 -0.38259685 41.180688 3000 65.617882 66501.256 0.98965697 -0.38259685 41.180688 3050 63.864253 66501.256 0.98965697 -0.38259685 41.180688 3100 64.314078 66501.256 0.98965697 -0.38259685 41.180688 3150 66.825937 66501.256 0.98965697 -0.38259685 41.180688 3200 65.717846 66501.256 0.98965697 -0.38259685 41.180688 3250 65.141656 66501.256 0.98965697 -0.38259685 41.180688 3300 65.820816 66501.256 0.98965697 -0.38259685 41.180688 3350 65.644401 66501.256 0.98965697 -0.38259685 41.180688 3400 64.682322 66501.256 0.98965697 -0.38259685 41.180688 3450 65.740093 66501.256 0.98965697 -0.38259685 41.180688 3500 64.337508 66501.256 0.98965697 -0.38259685 41.180688 3550 65.224921 66501.256 0.98965697 -0.38259685 41.180688 3600 65.801524 66501.256 0.98965697 -0.38259685 41.180688 3650 64.433639 66501.256 0.98965697 -0.38259685 41.180688 3700 65.761053 66501.256 0.98965697 -0.38259685 41.180688 3750 64.565625 66501.256 0.98965697 -0.38259685 41.180688 3800 66.621933 66501.256 0.98965697 -0.38259685 41.180688 3850 64.252916 66501.256 0.98965697 -0.38259685 41.180688 3900 64.465787 66501.256 0.98965697 -0.38259685 41.180688 3950 65.768878 66501.256 0.98965697 -0.38259685 41.180688 4000 63.930481 66501.256 0.98965697 -0.38259685 41.180688 4050 64.72965 66501.256 0.98965697 -0.38259685 41.180688 4100 65.167338 66501.256 0.98965697 -0.38259685 41.180688 4150 64.217591 66501.256 0.98965697 -0.38259685 41.180688 4200 64.92497 66501.256 0.98965697 -0.38259685 41.180688 4250 64.288694 66501.256 0.98965697 -0.38259685 41.180688 4300 66.587414 66501.256 0.98965697 -0.38259685 41.180688 4350 65.05918 66501.256 0.98965697 -0.38259685 41.180688 4400 64.505079 66501.256 0.98965697 -0.38259685 41.180688 4450 65.678081 66501.256 0.98965697 -0.38259685 41.180688 4500 65.866443 66501.256 0.98965697 -0.38259685 41.180688 4550 66.030507 66501.256 0.98965697 -0.38259685 41.180688 4600 63.332424 66501.256 0.98965697 -0.38259685 41.180688 4650 64.898965 66501.256 0.98965697 -0.38259685 41.180688 4700 66.744821 66501.256 0.98965697 -0.38259685 41.180688 4750 63.571878 66501.256 0.98965697 -0.38259685 41.180688 4800 63.783596 66501.256 0.98965697 -0.38259685 41.180688 4850 65.610196 66501.256 0.98965697 -0.38259685 41.180688 4900 63.262479 66501.256 0.98965697 -0.38259685 41.180688 4950 65.973803 66501.256 0.98965697 -0.38259685 41.180688 5000 63.006804 66501.256 0.98965697 -0.38259685 41.180688 Loop time of 64.1066 on 8 procs for 5000 steps with 6600 atoms 99.2% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 36362.53160079 -19203.485892375 -18042.6930098065 Force two-norm initial, final = 9784.5479 63.006804 Force max component initial, final = 1918.3469 3.6546234 Final line search alpha, max atom move = 1.4361729e-15 5.2486712e-15 Iterations, force evaluations = 5000 5499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.452 | 54.636 | 62.267 | 65.8 | 85.23 Bond | 0.19546 | 0.2043 | 0.21242 | 1.2 | 0.32 Neigh | 0.16188 | 0.16206 | 0.16222 | 0.0 | 0.25 Comm | 1.0982 | 8.7324 | 14.946 | 164.7 | 13.62 Output | 0.0038057 | 0.0039901 | 0.0048726 | 0.5 | 0.01 Modify | 0.015603 | 0.018265 | 0.021232 | 1.3 | 0.03 Other | | 0.3493 | | | 0.54 Nlocal: 825 ave 850 max 801 min Histogram: 1 2 0 1 0 0 1 1 1 1 Nghost: 7318.38 ave 7382 max 7251 min Histogram: 1 0 1 0 1 2 2 0 0 1 Neighs: 426499 ave 484320 max 377727 min Histogram: 2 1 1 0 0 0 1 1 0 2 Total # of neighbors = 3411989 Ave neighs/atom = 516.96803 Ave special neighs/atom = 2 Neighbor list builds = 12 Dangerous builds = 1 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=-0.382596852070069 print "zhigh=${highz}" zhigh=41.1806880256849 # 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 = 0.001 seconds variable zhigh equal "41.358553093597621 - elapsed * 0.000031034693" variable zlow equal "-0.10346926151237756 + elapsed * 0.000031034693" 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 0.994165 0.0598522 6600 1 98.5254 12.9934 2200 Per MPI rank memory allocation (min/avg/max) = 9.202 | 9.539 | 9.966 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 -164.7986 66483.027 0.98992832 447.33389 7161.1801 -27588.999 -20427.819 5865.703 -0.10346926 41.358553 -0.38411819 41.167774 1000 1000 769.17244 67875.71 0.96961683 299.50079 5585.233 -24973.708 -19388.475 3927.2291 -0.072434569 41.327518 -0.60118034 41.821139 2000 2000 -1297.8243 67895.483 0.96933445 301.47441 5651.1684 -30959.185 -25308.017 3953.1084 -0.041399876 41.296484 -0.60059318 41.834084 3000 3000 759.47962 68710.612 0.95783503 304.77144 5639.8626 -24795.209 -19155.346 3996.3409 -0.010365183 41.265449 -0.99479325 41.949339 4000 4000 40.9128 68454.43 0.96141961 307.24582 5476.4481 -25156.39 -19679.942 4028.7864 0.02066951 41.234414 -0.8299251 41.954093 5000 5000 -948.89462 67760.881 0.97125997 302.66348 5684.8352 -29484.687 -23799.852 3968.7001 0.051704203 41.20338 -0.65694371 41.693607 6000 6000 367.51212 67953.836 0.96850207 293.30009 5679.6963 -25667.344 -19987.648 3845.9219 0.082738896 41.172345 -0.63782769 41.83332 7000 7000 -549.60537 66990.524 0.98242897 300.73393 5661.8752 -27974.285 -22312.409 3943.3987 0.11377359 41.14131 -0.20463392 41.664443 8000 8000 -918.62224 67528.752 0.97459867 301.0532 5705.195 -29634.907 -23929.712 3947.5852 0.14480828 41.110276 -0.40949817 41.795972 9000 9000 -1875.8721 67115.775 0.98059556 298.93106 5518.607 -30702.66 -25184.053 3919.7585 0.17584298 41.079241 -0.37900068 41.568359 10000 10000 -1576.8476 67078.851 0.98113534 300.8461 5630.5228 -30717.536 -25087.013 3944.8696 0.20687767 41.048206 -0.27831049 41.645971 11000 11000 -1806.6994 66744.29 0.98605336 302.96773 5619.2467 -31167.541 -25548.295 3972.6896 0.23791236 41.017171 -0.24384907 41.471332 12000 12000 -815.67072 67205.87 0.979281 300.44562 5553.8754 -27599.08 -22045.205 3939.6183 0.26894705 40.986137 -0.50517789 41.498491 13000 13000 349.2914 66829.902 0.98479018 306.03817 5523.396 -24012.645 -18489.249 4012.951 0.29998175 40.955102 -0.1904949 41.578194 14000 14000 -730.36658 67008.738 0.98216192 298.78673 5640.014 -27744.923 -22104.909 3917.8659 0.33101644 40.924067 -0.23079603 41.649665 15000 15000 -991.89501 66479.379 0.98998265 304.13631 5705.1285 -28872.191 -23167.062 3988.0127 0.36205113 40.893033 -0.29633429 41.253277 16000 16000 -181.12599 67041.214 0.98168615 304.80795 5686.5636 -26189.492 -20502.928 3996.8196 0.39308583 40.861998 -0.31234411 41.588414 17000 17000 -586.005 67272.501 0.97831106 301.33771 5817.8761 -28859.285 -23041.409 3951.3158 0.42412052 40.830963 -0.48075089 41.564562 18000 18000 728.7335 66820.661 0.98492637 305.7942 5640.3291 -24048.038 -18407.709 4009.7519 0.45515521 40.799929 -0.31389718 41.449016 19000 19000 243.47381 66263.726 0.99320451 299.44625 5613.1345 -24784.702 -19171.568 3926.514 0.48618991 40.768894 -0.08519792 41.329631 20000 20000 -1196.8881 66371.712 0.99158858 301.74389 5732.5058 -29672.112 -23939.606 3956.6419 0.5172246 40.737859 -0.024513059 41.457807 21000 21000 -15.757971 66492.067 0.98979374 297.30117 5785.3239 -26407.617 -20622.293 3898.3864 0.54825929 40.706825 -0.18354194 41.374 22000 22000 1298.9698 66314.259 0.99244766 305.45622 5835.6489 -23479.69 -17644.041 4005.3201 0.57929398 40.67579 -0.24574348 41.200668 23000 23000 -951.58934 66422.269 0.99083383 302.16798 5786.4025 -29552.554 -23766.152 3962.2029 0.61032868 40.644755 -0.2111639 41.302754 24000 24000 1047.4464 66326.469 0.99226497 295.50335 5745.0452 -23732.611 -17987.566 3874.8123 0.64136337 40.61372 -0.052253904 41.401789 25000 25000 -678.9146 65837.092 0.99964061 305.0542 5821.963 -29242.441 -23420.478 4000.0487 0.67239806 40.582686 0.050230268 41.198413 26000 26000 -259.19857 66071.551 0.99609333 301.10255 5944.6895 -29106.244 -23161.554 3948.2323 0.70343276 40.551651 0.062937556 41.357657 27000 27000 1280.097 65723.72 1.001365 295.93863 5854.5626 -23466.675 -17612.112 3880.5199 0.73446745 40.520616 0.069167836 41.146493 28000 28000 -436.51513 65511.116 1.0046147 298.63361 5888.5016 -28657.46 -22768.958 3915.8581 0.76550214 40.489582 0.11030002 41.054747 29000 29000 1482.0725 65188.805 1.0095818 304.69839 5916.1603 -23493.725 -17577.565 3995.383 0.79653684 40.458547 0.18423471 40.927238 30000 30000 -403.35378 65230.109 1.0089425 292.75922 5741.3601 -27636.735 -21895.374 3838.8296 0.82757153 40.427512 0.20626723 40.975085 31000 31000 -709.69545 65418.411 1.0060384 299.7376 5955.6087 -30019.002 -24063.393 3930.3342 0.85860622 40.396478 0.12899633 41.015503 32000 32000 -166.23967 65066.534 1.011479 298.15633 6032.9954 -29638.318 -23605.323 3909.5998 0.88964091 40.365443 0.34991261 41.016497 33000 33000 -847.90896 64965.557 1.0130511 296.51528 5901.643 -30027.587 -24125.944 3888.0814 0.92067561 40.334408 0.28372591 40.887199 34000 34000 -636.85631 64930.174 1.0136032 304.3285 5944.7294 -29914.87 -23970.141 3990.5328 0.9517103 40.303374 0.37175544 40.953114 35000 35000 672.97041 64735.512 1.0166511 298.2 6008.3156 -26583.661 -20575.346 3910.1724 0.98274499 40.272339 0.22601943 40.685715 36000 36000 -412.42856 65367.592 1.0068205 299.60742 6006.7115 -29689.927 -23683.215 3928.6273 1.0137797 40.241304 0.022532522 40.877278 37000 37000 -1683.8108 64718.362 1.0169205 304.85887 6010.5043 -33277.367 -27266.863 3997.4874 1.0448144 40.210269 0.41903172 40.868008 38000 38000 -981.21043 64182.793 1.0254062 303.01142 5912.9617 -31078.672 -25165.711 3973.2626 1.0758491 40.179235 0.57574828 40.689994 39000 39000 245.35295 64318.102 1.023249 298.14094 6008.9504 -28047.957 -22039.007 3909.3979 1.1068838 40.1482 0.64738191 40.846196 40000 40000 -79.132621 65069.641 1.0114307 303.61643 5855.8958 -27587.53 -21731.634 3981.1957 1.1379185 40.117165 0.31977427 40.9883 41000 41000 671.38735 64857.863 1.0147333 300.35159 5977.9742 -26620.232 -20642.258 3938.3853 1.1689532 40.086131 0.20538706 40.741551 42000 42000 1597.3054 64843.041 1.0149652 300.31242 5881.5853 -22887.011 -17005.426 3937.8717 1.1999878 40.055096 0.27044168 40.797342 43000 43000 -33.549071 64026.187 1.0279143 296.75105 5941.2081 -27898.878 -21957.67 3891.173 1.2310225 40.024061 0.55532238 40.57169 44000 44000 496.24312 64513.625 1.0201478 300.21838 5965.0868 -27021.414 -21056.327 3936.6386 1.2620572 39.993027 0.4237039 40.74472 45000 45000 446.66078 63888.376 1.0301315 304.04031 5893.714 -26425.211 -20531.497 3986.7539 1.2930919 39.961992 0.53261129 40.462846 46000 46000 -1608.5988 63613.756 1.0345786 298.51169 5899.89 -32340.279 -26440.389 3914.2594 1.3241266 39.930957 0.79522419 40.553822 47000 47000 -1559.3736 63874.78 1.0303508 297.16471 5851.6429 -31679.758 -25828.115 3896.597 1.3551613 39.899923 0.64251169 40.564249 48000 48000 930.46182 63565.626 1.035362 306.13425 5812.4303 -24700.939 -18888.509 4014.2109 1.386196 39.868888 0.81284376 40.54136 49000 49000 -163.26107 63745.623 1.0324384 301.28509 5869.2704 -27871.791 -22002.521 3950.6259 1.4172307 39.837853 0.9480607 40.789075 SHAKE stats (type/ave/delta/count) on step 50000 1 0.969997 0.00207126 6600 1 103.7 0.0782102 2200 50000 50000 1081.8641 63557.494 1.0354944 296.36063 5888.1018 -24400.253 -18512.151 3886.0535 1.4482654 39.806818 0.68802218 40.411456 51000 51000 -425.63323 63445.524 1.0373219 301.18924 5900.6714 -28994.024 -23093.353 3949.369 1.4793001 39.775784 0.83252433 40.485977 52000 52000 -1964.6785 63133.235 1.042453 303.71946 5928.8879 -33223.639 -27294.751 3982.5468 1.5103348 39.744749 1.0292272 40.487499 53000 53000 390.00438 63585.208 1.0350431 299.48219 6037.5939 -28076.295 -22038.701 3926.9852 1.5413695 39.713714 0.66377064 40.404526 54000 54000 -357.42539 63449.369 1.037259 306.64146 6010.1182 -30192.384 -24182.265 4020.8618 1.5724042 39.68268 0.93071593 40.586572 55000 55000 1418.6228 62910.109 1.0461503 304.24508 6126.8603 -26240.079 -20113.218 3989.439 1.6034389 39.651645 0.93051107 40.249329 56000 56000 583.58631 63227.68 1.0408959 298.9389 6019.6385 -27251.539 -21231.9 3919.8612 1.6344735 39.62061 0.8732655 40.390566 57000 57000 1416.5054 63112.066 1.0428027 301.96445 6120.9399 -26206.463 -20085.523 3959.534 1.6655082 39.589576 0.81372919 40.25877 58000 58000 -249.45283 63114.28 1.0427661 292.44664 6168.4473 -30728.437 -24559.99 3834.731 1.6965429 39.558541 0.97501653 40.421441 59000 59000 2693.2697 62769.202 1.0484988 299.42643 6279.1657 -23554.1 -17274.934 3926.2541 1.7275776 39.527506 0.90972086 40.140472 60000 60000 2134.7061 62982.681 1.0449449 296.71058 6166.5686 -24364.45 -18197.882 3890.6423 1.7586123 39.496472 0.99340859 40.357584 61000 61000 1134.8048 62748.238 1.0488491 300.67095 6201.8654 -27562.715 -21360.85 3942.5728 1.789647 39.465437 1.0139517 40.2316 62000 62000 1020.6863 62550.478 1.0521651 301.60149 6167.5128 -27773.142 -21605.629 3954.7747 1.8206817 39.434402 1.1214484 40.215497 63000 63000 397.5204 62797.82 1.0480209 298.2 5996.9877 -28038.051 -22041.063 3910.1724 1.8517164 39.403367 1.1196391 40.368277 64000 64000 1456.0255 62006.628 1.0613935 307.17382 5937.7548 -24671.902 -18734.147 4027.8423 1.8827511 39.372333 1.2736255 40.027768 65000 65000 945.60898 62270.283 1.0568995 305.22563 5998.3822 -26537.148 -20538.766 4002.2965 1.9137858 39.341298 1.1576568 40.076583 66000 66000 1054.2542 62067.009 1.0603609 295.74779 5971.9188 -26340.896 -20368.977 3878.0175 1.9448205 39.310263 1.2779394 40.06982 67000 67000 -506.55397 62289.923 1.0565663 304.27919 6122.5384 -31714.065 -25591.527 3989.8863 1.9758552 39.279229 1.2763041 40.207506 68000 68000 1861.4816 61810.287 1.064765 297.82598 6123.6117 -25055.295 -18931.683 3905.268 2.0068899 39.248194 1.2185094 39.849939 69000 69000 1853.5968 61694.321 1.0667664 304.2871 6180.8667 -25538.558 -19357.691 3989.9899 2.0379246 39.217159 1.3327757 39.891726 70000 70000 1132.0112 61475.923 1.0705562 305.14181 6092.8508 -26826.956 -20734.105 4001.1975 2.0689592 39.186125 1.3344492 39.756901 71000 71000 1312.1627 61622.622 1.0680077 298.45008 6146.3845 -27143.929 -20997.545 3913.4515 2.0999939 39.15509 1.486859 40.000998 72000 72000 -1607.3357 61663.801 1.0672944 298.67866 6020.0576 -34347.205 -28327.147 3916.4489 2.1310286 39.124055 1.3061988 39.846074 73000 73000 2176.0092 61859.438 1.063919 303.85477 6098.218 -24284.205 -18185.987 3984.321 2.1620633 39.093021 1.178308 39.840457 74000 74000 -18.072789 61142.977 1.0763858 297.97274 5949.4338 -29081.494 -23132.06 3907.1924 2.193098 39.061986 1.4922556 39.706616 75000 75000 887.3628 61402.598 1.0718346 297.51376 6122.3394 -28050.009 -21927.669 3901.1739 2.2241327 39.030951 1.5122721 39.888896 76000 76000 3462.4971 61178.147 1.075767 300.61375 6186.2354 -21865.54 -15679.305 3941.8229 2.2551674 38.999916 1.5089626 39.745305 77000 77000 2191.0555 61033.969 1.0783082 300.47875 5994.0633 -23733.09 -17739.027 3940.0527 2.2862021 38.968882 1.5548766 39.701107 78000 78000 -176.90814 60888.821 1.0808787 295.75322 6093.6533 -30796.464 -24702.811 3878.0888 2.3172368 38.937847 1.6613559 39.716869 79000 79000 1851.7834 60812.508 1.0822351 302.6002 5981.6388 -24395.374 -18413.736 3967.8703 2.3482715 38.906812 1.7061203 39.713938 80000 80000 1631.7954 60949.797 1.0797974 303.52007 6065.3463 -26069.303 -20003.957 3979.9322 2.3793062 38.875778 1.641755 39.735378 81000 81000 1386.4752 60364.279 1.0902711 297.46644 6099.2038 -26723.964 -20624.76 3900.5535 2.4103409 38.844743 1.7935532 39.521228 82000 82000 606.2732 61105.229 1.0770507 296.70527 6053.7307 -28832.537 -22778.806 3890.5725 2.4413756 38.813708 1.5616697 39.752438 83000 83000 2243.9664 60848.939 1.0815872 305.62122 6131.3799 -25107.701 -18976.321 4007.4837 2.4724103 38.782674 1.4199899 39.450577 84000 84000 2031.2894 60427.325 1.0891336 300.99132 6282.8136 -26672.502 -20389.689 3946.7738 2.503445 38.751639 1.6761639 39.443242 85000 85000 439.88013 60580.724 1.0863758 305.15727 6044.0909 -28910.013 -22865.922 4001.4001 2.5344796 38.720604 1.5752149 39.438167 86000 86000 1917.8904 60620.894 1.0856559 299.43652 6209.9189 -26478.759 -20268.84 3926.3863 2.5655143 38.689569 1.6440597 39.532118 87000 87000 105.65325 60380.991 1.0899694 296.66895 6022.8383 -30128.132 -24105.293 3890.0964 2.596549 38.658535 1.8796755 39.617795 88000 88000 625.146 59945.821 1.0978819 298.0497 6117.0208 -29723.259 -23606.239 3908.2016 2.6275837 38.6275 1.8493865 39.315525 89000 89000 3373.4402 59956.834 1.0976802 299.80491 6330.4868 -23911.56 -17581.073 3931.2169 2.6586184 38.596465 1.9550407 39.428062 90000 90000 3064.8441 59746.743 1.1015401 306.03969 6203.8066 -23657.241 -17453.435 4012.971 2.6896531 38.565431 1.9483595 39.290074 91000 91000 1708.4716 59760.472 1.101287 299.64309 6257.2026 -27694.226 -21437.024 3929.095 2.7206878 38.534396 2.0271453 39.37744 92000 92000 1798.6335 59587.05 1.1044922 294.86256 6292.6801 -27792.041 -21499.361 3866.4099 2.7517225 38.503361 2.0965603 39.338467 93000 93000 1893.1112 59909.216 1.0985527 298.2013 6239.5209 -27128.661 -20889.14 3910.1894 2.7827572 38.472327 2.0264785 39.469738 94000 94000 895.61125 60296.961 1.0914884 304.02979 6279.3917 -29985.981 -23706.589 3986.616 2.8137919 38.441292 1.9202947 39.605895 95000 95000 2670.8132 59532.453 1.1055051 302.44989 6212.6396 -25174.948 -18962.308 3965.8994 2.8448266 38.410257 2.0226881 39.230471 96000 96000 524.66146 59714.986 1.1021259 299.09548 6138.3266 -30067.293 -23928.966 3921.9145 2.8758613 38.379223 2.0198314 39.341698 97000 97000 3931.4893 59043.007 1.1146694 298.2 6262.2266 -21994.716 -15732.489 3910.1724 2.906896 38.348188 2.1688709 39.07075 98000 98000 2608.3859 59171.359 1.1122515 299.25936 6088.1497 -24264.308 -18176.158 3924.0634 2.9379307 38.317153 2.1042005 39.0863 99000 99000 3257.051 59550.819 1.1051642 302.73214 6179.1116 -23487.88 -17308.769 3969.6005 2.9689653 38.286118 2.0371894 39.256451 SHAKE stats (type/ave/delta/count) on step 100000 1 0.969994 0.00249672 6600 1 103.7 0.16815 2200 100000 100000 2091.446 58735.963 1.1204963 296.89675 6176.2755 -27001.562 -20825.286 3893.0834 3 38.255084 2.3059366 39.015914 Loop time of 924.255 on 8 procs for 100000 steps with 6600 atoms Performance: 9.348 ns/day, 2.567 hours/ns, 108.195 timesteps/s 98.9% CPU use with 8 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.92 | 706.1 | 806.11 | 282.4 | 76.40 Bond | 0.087509 | 0.091556 | 0.096138 | 0.8 | 0.01 Neigh | 69.025 | 69.114 | 69.192 | 0.7 | 7.48 Comm | 24.28 | 124.46 | 224.56 | 674.8 | 13.47 Output | 0.0071273 | 0.0073781 | 0.0085914 | 0.5 | 0.00 Modify | 21.109 | 21.586 | 22.33 | 8.5 | 2.34 Other | | 2.898 | | | 0.31 Nlocal: 825 ave 843 max 807 min Histogram: 1 1 0 1 2 0 1 0 1 1 Nghost: 7539.88 ave 7558 max 7517 min Histogram: 1 0 1 0 1 2 0 0 1 2 Neighs: 453963 ave 525376 max 386004 min Histogram: 2 2 0 0 0 0 0 1 1 2 Total # of neighbors = 3631706 Ave neighs/atom = 550.25848 Ave special neighs/atom = 2 Neighbor list builds = 4899 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 41.255083832085241 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) = 11.14 | 11.33 | 11.52 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 2470.0765 59049.588 1.1145451 6176.2755 -20825.274 2.1408292 39.046822 50 131.97923 59049.588 1.1145451 6525.1401 -20375.927 2.1408292 39.046822 100 84.444149 59558.444 1.1050227 6575.3608 -18215.14 1.9748188 39.198847 150 76.193957 59558.444 1.1050227 6583.2862 -18065.119 1.9748188 39.198847 200 68.519766 59558.444 1.1050227 6590.7767 -18216.961 1.9748188 39.198847 250 69.123977 59558.444 1.1050227 6592.904 -17860.866 1.9748188 39.198847 300 67.790942 59558.444 1.1050227 6594.6433 -18213.353 1.9748188 39.198847 350 64.015869 59558.444 1.1050227 6595.9383 -18463.758 1.9748188 39.198847 400 64.462911 59558.444 1.1050227 6596.5217 -18231.372 1.9748188 39.198847 450 64.496996 59558.444 1.1050227 6596.6443 -17912.226 1.9748188 39.198847 500 66.54515 59558.444 1.1050227 6596.7478 -18606.798 1.9748188 39.198847 550 66.492095 59558.444 1.1050227 6596.8033 -18191.255 1.9748188 39.198847 600 65.148316 59558.444 1.1050227 6596.8665 -18419.452 1.9748188 39.198847 650 65.571556 59558.444 1.1050227 6596.891 -17998.784 1.9748188 39.198847 700 64.642581 59558.444 1.1050227 6596.9204 -17725.105 1.9748188 39.198847 750 64.960706 59558.444 1.1050227 6596.9709 -18850.458 1.9748188 39.198847 800 65.809726 59558.444 1.1050227 6596.9849 -17902.602 1.9748188 39.198847 850 65.409691 59558.444 1.1050227 6597.0307 -18556.539 1.9748188 39.198847 900 65.141042 59558.444 1.1050227 6597.0596 -19053.34 1.9748188 39.198847 950 65.06096 59558.444 1.1050227 6597.0676 -18708.657 1.9748188 39.198847 1000 62.869151 59558.444 1.1050227 6597.0559 -18080.12 1.9748188 39.198847 1050 63.02317 59558.444 1.1050227 6597.0442 -17096.74 1.9748188 39.198847 1100 63.530239 59558.444 1.1050227 6597.0527 -17679.675 1.9748188 39.198847 1150 62.775433 59558.444 1.1050227 6597.0699 -18581.951 1.9748188 39.198847 1200 63.073241 59558.444 1.1050227 6597.0729 -18612.362 1.9748188 39.198847 1250 64.903312 59558.444 1.1050227 6597.072 -18642.778 1.9748188 39.198847 1300 65.727561 59558.444 1.1050227 6597.0464 -17046.048 1.9748188 39.198847 1350 66.281086 59558.444 1.1050227 6597.055 -17705.018 1.9748188 39.198847 1400 63.116583 59558.444 1.1050227 6597.0694 -18242.324 1.9748188 39.198847 1450 64.785923 59558.444 1.1050227 6597.066 -18480.573 1.9748188 39.198847 1500 62.72624 59558.444 1.1050227 6597.066 -18282.88 1.9748188 39.198847 1550 65.308175 59558.444 1.1050227 6597.0835 -18967.186 1.9748188 39.198847 1600 64.048903 59558.444 1.1050227 6597.0733 -18455.221 1.9748188 39.198847 1650 65.111328 59558.444 1.1050227 6597.0503 -17421.155 1.9748188 39.198847 1700 63.48202 59558.444 1.1050227 6597.081 -18886.084 1.9748188 39.198847 1750 64.69707 59558.444 1.1050227 6597.072 -18587.018 1.9748188 39.198847 1800 64.65645 59558.444 1.1050227 6597.0669 -18303.155 1.9748188 39.198847 1850 64.389024 59558.444 1.1050227 6597.049 -17365.397 1.9748188 39.198847 1900 65.52408 59558.444 1.1050227 6597.0571 -17806.397 1.9748188 39.198847 1950 61.973406 59558.444 1.1050227 6597.0477 -17248.809 1.9748188 39.198847 2000 63.016103 59558.444 1.1050227 6597.0575 -17664.463 1.9748188 39.198847 2050 63.755245 59558.444 1.1050227 6597.0541 -17639.121 1.9748188 39.198847 2100 63.875812 59558.444 1.1050227 6597.0575 -17735.43 1.9748188 39.198847 2150 65.509936 59558.444 1.1050227 6597.0818 -18850.599 1.9748188 39.198847 2200 65.570837 59558.444 1.1050227 6597.0494 -17350.189 1.9748188 39.198847 2250 64.177221 59558.444 1.1050227 6597.0456 -17370.469 1.9748188 39.198847 2300 64.195142 59558.444 1.1050227 6597.0746 -18597.153 1.9748188 39.198847 2350 63.84043 59558.444 1.1050227 6597.0558 -17694.879 1.9748188 39.198847 2400 64.742523 59558.444 1.1050227 6597.0579 -17852.018 1.9748188 39.198847 2450 62.514322 59558.444 1.1050227 6597.0507 -17558.019 1.9748188 39.198847 2500 63.147988 59558.444 1.1050227 6597.0639 -18044.636 1.9748188 39.198847 2550 64.441859 59558.444 1.1050227 6597.066 -18222.051 1.9748188 39.198847 2600 66.599561 59558.444 1.1050227 6597.066 -18196.706 1.9748188 39.198847 2650 64.924156 59558.444 1.1050227 6597.0584 -17674.6 1.9748188 39.198847 2700 64.230481 59558.444 1.1050227 6597.0682 -18465.364 1.9748188 39.198847 2750 62.088283 59558.444 1.1050227 6597.0746 -18764.432 1.9748188 39.198847 2800 64.055216 59558.444 1.1050227 6597.0682 -18313.292 1.9748188 39.198847 2850 64.321659 59558.444 1.1050227 6597.0588 -17750.636 1.9748188 39.198847 2900 65.142507 59558.444 1.1050227 6597.0562 -17786.122 1.9748188 39.198847 2950 64.645437 59558.444 1.1050227 6597.0669 -18460.296 1.9748188 39.198847 3000 64.579163 59558.444 1.1050227 6597.0622 -18024.362 1.9748188 39.198847 3050 64.75564 59558.444 1.1050227 6597.0541 -17613.776 1.9748188 39.198847 3100 63.946073 59558.444 1.1050227 6597.0498 -17446.501 1.9748188 39.198847 3150 65.430799 59558.444 1.1050227 6597.0775 -18886.087 1.9748188 39.198847 3200 63.359931 59558.444 1.1050227 6597.0613 -18059.846 1.9748188 39.198847 3250 66.539812 59558.444 1.1050227 6597.066 -18262.604 1.9748188 39.198847 3300 63.64019 59558.444 1.1050227 6597.0567 -17725.292 1.9748188 39.198847 3350 62.49576 59558.444 1.1050227 6597.055 -17720.225 1.9748188 39.198847 3400 65.571534 59558.444 1.1050227 6597.0545 -17522.532 1.9748188 39.198847 3450 64.478512 59558.444 1.1050227 6597.0622 -17963.533 1.9748188 39.198847 3500 65.307755 59558.444 1.1050227 6597.055 -17775.985 1.9748188 39.198847 3550 63.292349 59558.444 1.1050227 6597.0571 -17735.43 1.9748188 39.198847 3600 65.860514 59558.444 1.1050227 6597.0426 -17228.538 1.9748188 39.198847 3650 64.990589 59558.444 1.1050227 6597.0656 -18298.088 1.9748188 39.198847 3700 64.34248 59558.444 1.1050227 6597.0758 -18957.056 1.9748188 39.198847 3750 63.700117 59558.444 1.1050227 6597.0498 -17461.708 1.9748188 39.198847 3800 62.842376 59558.444 1.1050227 6597.0528 -17547.879 1.9748188 39.198847 3850 64.45793 59558.444 1.1050227 6597.0609 -17958.465 1.9748188 39.198847 3900 64.140739 59558.444 1.1050227 6597.0596 -17841.878 1.9748188 39.198847 3950 65.494651 59558.444 1.1050227 6597.0609 -18054.777 1.9748188 39.198847 4000 66.314203 59558.444 1.1050227 6597.0737 -18536.325 1.9748188 39.198847 4050 65.205272 59558.444 1.1050227 6597.0712 -18434.947 1.9748188 39.198847 4100 65.027022 59558.444 1.1050227 6597.0537 -17613.776 1.9748188 39.198847 4150 64.720978 59558.444 1.1050227 6597.0528 -17527.603 1.9748188 39.198847 4200 66.045575 59558.444 1.1050227 6597.0677 -18353.845 1.9748188 39.198847 4250 65.525309 59558.444 1.1050227 6597.049 -17395.811 1.9748188 39.198847 4300 62.773819 59558.444 1.1050227 6597.0588 -17867.224 1.9748188 39.198847 4350 64.097341 59558.444 1.1050227 6597.0665 -18242.327 1.9748188 39.198847 4400 65.14779 59558.444 1.1050227 6597.0805 -18957.051 1.9748188 39.198847 4450 63.926834 59558.444 1.1050227 6597.0707 -18363.98 1.9748188 39.198847 4500 65.89583 59558.444 1.1050227 6597.0729 -18495.774 1.9748188 39.198847 4550 66.356319 59558.444 1.1050227 6597.069 -18206.841 1.9748188 39.198847 4600 63.875704 59558.444 1.1050227 6597.075 -18657.982 1.9748188 39.198847 4650 63.467309 59558.444 1.1050227 6597.0584 -17821.603 1.9748188 39.198847 4700 64.569759 59558.444 1.1050227 6597.0558 -17725.293 1.9748188 39.198847 4750 64.788599 59558.444 1.1050227 6597.0592 -17902.707 1.9748188 39.198847 4800 64.816323 59558.444 1.1050227 6597.0814 -18881.014 1.9748188 39.198847 4850 63.690377 59558.444 1.1050227 6597.0767 -18769.499 1.9748188 39.198847 4900 63.671284 59558.444 1.1050227 6597.0729 -18445.083 1.9748188 39.198847 4950 63.231612 59558.444 1.1050227 6597.0541 -17831.745 1.9748188 39.198847 5000 62.671937 59558.444 1.1050227 6597.049 -17573.228 1.9748188 39.198847 Loop time of 70.4527 on 8 procs for 5000 steps with 6600 atoms 99.2% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -20825.2736659154 -18465.3603063547 -17573.2282008238 Force two-norm initial, final = 2470.0765 62.671937 Force max component initial, final = 76.368543 4.1009468 Final line search alpha, max atom move = 1.5194561e-15 6.2312088e-15 Iterations, force evaluations = 5000 5449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.428 | 59.316 | 67.93 | 88.0 | 84.19 Bond | 0.19982 | 0.20573 | 0.21219 | 0.8 | 0.29 Neigh | 0.014595 | 0.014611 | 0.014625 | 0.0 | 0.02 Comm | 1.8996 | 10.518 | 19.399 | 209.1 | 14.93 Output | 0.0061441 | 0.0062841 | 0.0071413 | 0.4 | 0.01 Modify | 0.02795 | 0.029367 | 0.032447 | 0.8 | 0.04 Other | | 0.3625 | | | 0.51 Nlocal: 825 ave 846 max 806 min Histogram: 1 0 1 0 2 3 0 0 0 1 Nghost: 7534.12 ave 7583 max 7486 min Histogram: 1 0 0 4 0 1 0 0 0 2 Neighs: 454256 ave 524955 max 384879 min Histogram: 2 1 1 0 0 0 0 1 1 2 Total # of neighbors = 3634045 Ave neighs/atom = 550.61288 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=${lowz}" zlow=1.97481881807229 print "zhigh=${highz}" zhigh=39.1988465147291 log 2.3_NVT.out