#------------------------------------------------------------------------------- # 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 -0.61728582983219127 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=0.612943581567809 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=54.7576567587678 run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) generated 0 of 28 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 = 6 6 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) = 9.396 | 9.504 | 9.628 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 184700.53 63914.679 1.3591602 0 12436.211 2222.3799 0 0 79562.932 -3789.2943 0 0 90432.228 0 Loop time of 7.99959e-06 on 32 procs for 0 steps with 6387 atoms 80.9% 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 | | 8e-06 | | |100.00 Nlocal: 199.594 ave 238 max 165 min Histogram: 4 0 4 4 6 3 5 3 2 1 Nghost: 3837.66 ave 4798 max 2910 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 61558.8 ave 82577 max 33017 min Histogram: 4 4 0 0 0 4 7 4 6 3 Total # of neighbors = 1969880 Ave neighs/atom = 308.42023 Ave special neighs/atom = 1.8738062 Neighbor list builds = 0 Dangerous builds = 0 print "BEFORE MINIMIZE WITH VARIABLE INDENTER" BEFORE MINIMIZE WITH VARIABLE INDENTER print "zlow=${lowz}" zlow=0.612943581567809 print "zhigh=${highz}" zhigh=54.7576567587678 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 54.75224304828054 hi units box fix lower all indent 10.0 plane z 0.61835695171945937 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 28 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.63 | 10.75 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 23433.697 63914.679 1.3591602 0.61294358 54.757657 50 763.39319 65223.954 1.331877 0.17439862 55.428252 57 1500.1541 65223.954 1.331877 0.17439862 55.428252 Loop time of 0.465888 on 32 procs for 57 steps with 6387 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 = 90432.228035951 -122602.242028689 -122396.872423939 Force two-norm initial, final = 23433.697 1500.1541 Force max component initial, final = 3580.3915 936.87893 Final line search alpha, max atom move = 0.00012451574 0.11665617 Iterations, force evaluations = 57 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16856 | 0.29775 | 0.39057 | 12.2 | 63.91 Bond | 0.0014095 | 0.001872 | 0.0022334 | 0.5 | 0.40 Neigh | 0.023363 | 0.023565 | 0.02378 | 0.1 | 5.06 Comm | 0.041263 | 0.13146 | 0.25743 | 17.7 | 28.22 Output | 5.266e-05 | 5.3605e-05 | 6.2182e-05 | 0.0 | 0.01 Modify | 0.0001605 | 0.00019712 | 0.00023094 | 0.0 | 0.04 Other | | 0.01099 | | | 2.36 Nlocal: 199.594 ave 242 max 145 min Histogram: 1 1 2 3 5 6 3 6 3 2 Nghost: 3829.53 ave 4798 max 2858 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 61303.7 ave 83820 max 30845 min Histogram: 5 3 0 0 1 3 8 5 3 4 Total # of neighbors = 1961719 Ave neighs/atom = 307.14248 Ave special neighs/atom = 1.8738062 Neighbor list builds = 9 Dangerous builds = 0 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=0.174398621854768 print "zhigh=${highz}" zhigh=55.4282524942662 # 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 1928 = # of frozen angles find clusters CPU = 0.001 seconds variable zhigh equal "54.75224304828054 - elapsed * 0.000023816430" variable zlow equal "0.61835695171945937 + elapsed * 0.000023816430" 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 28 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 0.999507 0.67226 5784 2 96.9281 25.47 1928 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.38 | 10.5 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 14096.583 65291.492 1.3304993 427.16581 20718.007 -146988.04 -126095.39 5676.3721 0.61835695 54.752243 0.10668791 55.417755 1000 1000 5218.8849 66203.561 1.3121694 301.8994 17884.627 -140879.99 -122874.11 4011.7754 0.64217338 54.728427 -0.46141093 55.622307 2000 2000 2139.1258 65859.721 1.3190199 298.09426 17486.61 -145515.99 -127892.87 3961.211 0.66598981 54.70461 -0.099109855 55.693328 3000 3000 4229.9057 65274.97 1.3308361 299.6167 17865.055 -142148.05 -124148.73 3981.4419 0.68980624 54.680794 0.063318037 55.360389 4000 4000 7396.1187 65461.669 1.3270405 307.8818 17702.145 -131579.54 -113736.04 4091.2722 0.71362267 54.656977 0.005554091 55.460786 5000 5000 5933.055 65539.763 1.3254593 300.01479 17567.452 -133611.98 -115920.36 3986.7318 0.7374391 54.633161 -0.05412965 55.467258 6000 6000 6860.566 65509.826 1.326065 306.55117 17483.376 -129232.75 -111622 4073.5902 0.76125553 54.609344 -0.0014686874 55.494559 7000 7000 2890.0337 65166.911 1.3330429 304.51161 17439.62 -140859.09 -123291.45 4046.4876 0.78507196 54.585528 -0.042605659 55.162925 8000 8000 3911.358 65381.015 1.3286775 302.68191 17537.21 -139148.35 -121479.77 4022.1738 0.80888839 54.561712 -0.037813243 55.349093 9000 9000 3018.7292 65484.611 1.3265756 297.93799 17561.757 -141341.64 -123667.66 3959.1345 0.83270482 54.537895 -0.084203279 55.390463 10000 10000 3123.4867 65189.455 1.3325819 298.89895 17480.846 -140045.08 -122435.28 3971.9041 0.85652125 54.514079 0.014775126 55.239403 11000 11000 6727.8618 65806.976 1.3200772 297.58973 17469.507 -130815.14 -113226.99 3954.5066 0.88033768 54.490262 -0.24356932 55.504186 12000 12000 4517.4246 65472.77 1.3268155 301.27656 17498.795 -137033.93 -119414.99 4003.4988 0.90415411 54.466446 -0.048835112 55.4158 13000 13000 2900.5414 65313.894 1.330043 304.71788 17342.282 -140074.66 -122611.28 4049.2287 0.92797054 54.442629 -0.068345004 55.2617 14000 14000 7038.2417 65263.169 1.3310767 304.19503 17616.968 -131019.67 -113276.2 4042.2808 0.95178697 54.418813 0.053374915 55.340449 15000 15000 4241.8156 65059.936 1.3352347 302.50395 17316.877 -135583.89 -118136.26 4019.8089 0.9756034 54.394997 0.14799125 55.262898 16000 16000 4516.5607 65078.127 1.3348615 305.33349 17468.836 -137566.79 -119977.27 4057.4092 0.99941983 54.37118 0.20463191 55.33495 17000 17000 5569.4187 65166.205 1.3330573 299.94057 17553.475 -133623.55 -115971.85 3985.7457 1.0232363 54.347364 0.13112625 55.336058 18000 18000 3647.9029 64971.833 1.3370453 294.07138 17453.598 -138473.39 -120882.57 3907.7531 1.0470527 54.323547 0.22804558 55.268317 19000 19000 4318.4349 64905.501 1.3384118 302.19847 17352.892 -136490.74 -119016.07 4015.7496 1.0708691 54.299731 0.28594499 55.270024 20000 20000 3381.2814 64971.622 1.3370497 303.06521 17453.237 -139698.66 -122131.03 4027.2673 1.0946856 54.275914 0.19067215 55.230765 21000 21000 3045.7002 64805.538 1.3404763 299.04496 17342.636 -138855.9 -121385.92 3973.8444 1.118502 54.252098 0.23336147 55.132758 22000 22000 2325.7442 64910.028 1.3383184 302.7088 17427.105 -142527.02 -124970 4022.5311 1.1423184 54.228282 0.095982877 55.083897 23000 23000 5280.1104 64534.873 1.3460983 303.24447 17484.221 -135308.89 -117692.35 4029.6493 1.1661348 54.204465 0.26014168 54.930247 24000 24000 6536.5828 65065.997 1.3351104 304.7385 17426.424 -131154.1 -113594.38 4049.5027 1.1899513 54.180649 0.14747979 55.267521 25000 25000 3591.6887 64689.48 1.3428812 307.50969 17454.915 -138780.69 -121196.78 4086.3275 1.2137677 54.156832 0.30096952 55.102048 26000 26000 5255.8325 64702.619 1.3426085 300.34247 17345.96 -133804.66 -116332.24 3991.0863 1.2375841 54.133016 0.26561209 55.077822 27000 27000 4914.902 64442.4 1.34803 304.54645 17429.217 -135289.48 -117749.93 4046.9506 1.2614006 54.109199 0.40383477 54.995602 28000 28000 4846.3779 64431.57 1.3482565 305.309 17492.708 -135976.17 -118348.37 4057.0837 1.285217 54.085383 0.38293799 54.965531 29000 29000 5799.7909 64213.929 1.3528262 303.21864 17521.217 -133192.6 -115560.02 4029.3061 1.3090334 54.061567 0.45197806 54.850198 30000 30000 3889.0547 64258.613 1.3518855 305.75802 17625.345 -139500.25 -121753.36 4063.0505 1.3328499 54.03775 0.48707413 54.923148 31000 31000 4682.2508 64255.984 1.3519408 300.82569 17525.802 -136712.97 -119083.23 3997.5075 1.3566663 54.013934 0.36472291 54.798569 32000 32000 7817.9376 64171.089 1.3537293 304.43748 17735.273 -130267.29 -112409.06 4045.5026 1.3804827 53.990117 0.40429314 54.766222 33000 33000 7941.7215 64251.237 1.3520407 300.12709 17903.827 -131309.27 -113288.67 3988.2241 1.4042991 53.966301 0.38828735 54.818113 34000 34000 7805.5209 64136.786 1.3544534 303.54016 17877.252 -131364.09 -113360.1 4033.5786 1.4281156 53.942484 0.5670483 54.899918 35000 35000 7967.7204 63919.821 1.3590508 299.90504 17642.268 -128598.62 -110840.97 3985.2736 1.451932 53.918668 0.64784516 54.796915 36000 36000 7162.6083 64014.168 1.3570478 302.48033 17539.002 -130521 -112856.98 4019.4951 1.4757484 53.894852 0.58106335 54.810058 37000 37000 5701.9942 63992.846 1.3575 305.31961 17678.617 -135023.57 -117218.06 4057.2248 1.4995649 53.871035 0.67549069 54.886422 38000 38000 4134.6808 63962.992 1.3581336 300.57001 17585.459 -137675.06 -119985.07 3994.1099 1.5233813 53.847219 0.58200017 54.767642 39000 39000 8182.1176 63865.407 1.3602088 298.2 17711.178 -128725.7 -110888.92 3962.6161 1.5471977 53.823402 0.63750758 54.740481 40000 40000 7095.1365 63730.002 1.3630988 302.10918 17599.143 -130864.47 -113144.8 4014.563 1.5710142 53.799586 0.76465544 54.752921 41000 41000 9361.0474 64239.493 1.3522878 301.89281 17706.301 -125334.18 -107513.54 4011.6878 1.5948306 53.775769 0.46359021 54.883467 42000 42000 10049.599 63726.086 1.3631825 302.91747 17666.841 -122371.59 -104594.2 4025.304 1.618647 53.751953 0.68770584 54.672654 43000 43000 7683.8002 63718.991 1.3633343 301.90475 17734.012 -130321.75 -112460.81 4011.8465 1.6424634 53.728137 0.69185528 54.670794 44000 44000 8865.5725 63488.034 1.3682938 294.78851 17772.214 -127428.13 -109526.19 3917.2827 1.6662799 53.70432 0.81046088 54.593746 45000 45000 7154.8146 63472.991 1.3686181 301.42345 17630.995 -130336.05 -112568.65 4005.4508 1.6900963 53.680504 0.94995916 54.720501 46000 46000 6974.9239 63455.535 1.3689946 305.5671 17763.623 -132303.25 -114416.91 4060.5134 1.7139127 53.656687 0.85389665 54.609651 47000 47000 10359.843 63584.829 1.3662109 296.83121 17807.623 -123351.7 -105425.83 3944.427 1.7377292 53.632871 0.86664256 54.731927 48000 48000 6534.299 63329.938 1.3717096 302.0437 17790.699 -134500.76 -116578.18 4013.6929 1.7615456 53.609054 0.81253336 54.461889 49000 49000 6299.9924 63255.547 1.3733228 295.48371 17771.386 -134431.97 -116535.68 3926.5208 1.785362 53.585238 0.95514363 54.54148 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969991 0.00217587 5784 2 103.7 0.240601 1928 50000 50000 9040.1452 63153.884 1.3755335 296.40527 17940.04 -129075.19 -110994.51 3938.767 1.8091785 53.561422 0.88142096 54.381634 51000 51000 6947.8078 63239.464 1.3736721 302.96331 17829.57 -133558.22 -115612.91 4025.9132 1.8329949 53.537605 0.87719897 54.44991 52000 52000 8129.2114 63125.127 1.3761602 304.94772 17827.397 -129431.14 -111509.24 4052.2828 1.8568113 53.513789 0.97516017 54.451012 53000 53000 10537.532 63125.143 1.3761598 298.91537 18126.402 -126543.13 -108294.15 3972.1223 1.8806277 53.489972 1.0374436 54.513309 54000 54000 8358.1648 62953.079 1.3799212 302.74267 18008.067 -131380.29 -113257.05 4022.9812 1.9044442 53.466156 1.119685 54.449788 55000 55000 9170.2248 62953.229 1.3799179 304.02828 18035.014 -128383.8 -110242.84 4040.065 1.9282606 53.442339 1.1075033 54.437734 56000 56000 9195.0906 63084.313 1.3770505 302.56285 17873.281 -127710.27 -109722.23 4020.5917 1.952077 53.418523 0.96621025 54.407487 57000 57000 9095.132 62869.67 1.3817519 295.83549 18128.341 -130072.07 -111825.32 3931.1955 1.9758935 53.394707 1.0220591 54.281503 58000 58000 8833.8816 62863.732 1.3818824 304.48869 18052.531 -129693.8 -111536.57 4046.183 1.9997099 53.37089 1.0765861 54.331 59000 59000 8543.4923 62784.227 1.3836323 300.16929 18090.419 -131705.79 -113491.28 3988.785 2.0235263 53.347074 1.110627 54.297689 60000 60000 8642.9051 62714.653 1.3851673 304.89648 18003.1 -130116.75 -112007.65 4051.602 2.0473428 53.323257 1.175012 54.303135 61000 61000 6789.1452 62777.429 1.3837822 298.75879 18013.244 -135907.69 -117765.5 3970.0416 2.0711592 53.299441 1.1366273 54.31793 62000 62000 6885.3062 62773.114 1.3838773 295.94595 17889.264 -134949.68 -116955.8 3932.6633 2.0949756 53.275624 1.1086573 54.286305 63000 63000 10376.541 62682.704 1.3858733 299.23406 17968.524 -126074.56 -107989.72 3976.3572 2.118792 53.251808 1.2055804 54.306638 64000 64000 9966.6228 62545.478 1.3889139 297.27535 18000.992 -127093.99 -108990.53 3950.329 2.1426085 53.227992 1.1643462 54.149155 65000 65000 9052.381 62724.39 1.3849523 303.34217 17873.986 -128228.61 -110251.3 4030.9476 2.1664249 53.204175 1.2633768 54.399748 66000 66000 10546.087 62405.813 1.3920223 301.68753 18017.956 -126216.19 -108098.59 4008.9601 2.1902413 53.180359 1.2423215 54.108813 67000 67000 9205.7142 62471.946 1.3905487 302.44733 18010.054 -130199.59 -112067.07 4019.0566 2.2140578 53.156542 1.2687358 54.191252 68000 68000 8898.2611 62216.104 1.3962669 299.77513 18004.165 -130459.64 -112349.58 3983.5472 2.2378742 53.132726 1.4226926 54.128475 69000 69000 9439.0624 62408.251 1.3919679 301.59448 18053.555 -129093.97 -110927 4007.7235 2.2616906 53.108909 1.233026 54.101584 70000 70000 9236.1828 62328.294 1.3937536 300.71196 17991.873 -129476.15 -111372.66 3995.9962 2.2855071 53.085093 1.305238 54.106061 71000 71000 11282.383 62131.796 1.3981615 302.27532 17754.464 -121290.29 -103427.09 4016.7708 2.3093235 53.061277 1.3566881 53.991049 72000 72000 11282.448 62098.864 1.398903 305.39918 17916.137 -123667.16 -105660.92 4058.2821 2.3331399 53.03746 1.3617837 53.968247 73000 73000 11345.894 61976.712 1.4016601 303.29384 17900.406 -122676.02 -104668.86 4030.3055 2.3569563 53.013644 1.3583484 53.861332 74000 74000 11051.128 62268.094 1.3951011 304.53302 18106.554 -126122.93 -107881.54 4046.7722 2.3807728 52.989827 1.3630587 54.112883 75000 75000 12001.92 61927.999 1.4027627 294.97424 18032.997 -123106.25 -104953.36 3919.7508 2.4045892 52.966011 1.4181263 53.879843 76000 76000 10124.418 62087.504 1.3991589 306.04664 18026.556 -128023.77 -109867.56 4066.8859 2.4284056 52.942194 1.4329088 54.029748 77000 77000 10772.876 61768.162 1.4063926 304.28697 18058.162 -127386.5 -109191.46 4043.5026 2.4522221 52.918378 1.5117047 53.838016 78000 78000 10063.347 61882.511 1.4037938 301.84177 18165.787 -129971.4 -111669.83 4011.0096 2.4760385 52.894562 1.4751964 53.898378 79000 79000 12361.383 61780.763 1.4061057 301.74732 17981.276 -121492.35 -103397.78 4009.7545 2.4998549 52.870745 1.5188932 53.85588 80000 80000 12379.313 61937.628 1.4025446 298.77946 18453.591 -126670.63 -108090.41 3970.3162 2.5236714 52.846929 1.4186655 53.888539 81000 81000 11382.342 61409.723 1.4146015 306.35841 18200.577 -126377.03 -108066.56 4071.0288 2.5474878 52.823112 1.6470453 53.669709 82000 82000 11794.081 61432.826 1.4140695 296.97508 18447.713 -127768.15 -109189.89 3946.3389 2.5713042 52.799296 1.5788227 53.621058 83000 83000 10110.265 61634.843 1.4094347 302.29959 18230.354 -130823.69 -112460.04 4017.0933 2.5951206 52.775479 1.5593556 53.772728 84000 84000 11449.469 61533.022 1.4117669 300.14995 18364.68 -127849.5 -109379.97 3988.528 2.6189371 52.751663 1.5214914 53.648607 85000 85000 10210.453 61429.613 1.4141435 300.59932 18294.763 -130882.21 -112467.16 3994.4994 2.6427535 52.727846 1.7248071 53.764321 86000 86000 10625.627 61506.173 1.4123832 294.10152 18459.906 -131254.53 -112664.38 3908.1537 2.6665699 52.70403 1.5315853 53.635956 87000 87000 10072.938 61489.593 1.412764 295.0378 18345.829 -131943.57 -113486.52 3920.5954 2.6903864 52.680214 1.6668213 53.757146 88000 88000 11470.027 61300.106 1.4171311 297.88221 18263.841 -127982.22 -109597.07 3958.3932 2.7142028 52.656397 1.7680863 53.697889 89000 89000 12541.803 61341.328 1.4161787 298.46181 18450.58 -126666.69 -108102.57 3966.0951 2.7380192 52.632581 1.6952597 53.659984 90000 90000 12136.839 61319.95 1.4166725 299.14129 18454.95 -127268.24 -108706.54 3975.1244 2.7618357 52.608764 1.6892922 53.635906 91000 91000 11839.404 61188.706 1.4197111 293.9913 18308.471 -126975.61 -108570.76 3906.6891 2.7856521 52.584948 1.7547835 53.590215 92000 92000 15261.021 61127.467 1.4211334 300.27223 18338.353 -117827.87 -99371.374 3990.1529 2.8094685 52.561131 1.7883867 53.57194 93000 93000 11730.152 61135.546 1.4209456 300.05475 18260.257 -127235.1 -108869.23 3987.2629 2.8332849 52.537315 1.6979316 53.488329 94000 94000 12074.21 61351.001 1.4159555 296.78144 18463.783 -127790 -109228.99 3943.7657 2.8571014 52.513499 1.6846788 53.657597 95000 95000 14846.489 60910.272 1.4262009 304.78395 18399.401 -120683.57 -102161.57 4050.1066 2.8809178 52.489682 1.8655811 53.46514 96000 96000 12423.957 60941.081 1.4254799 296.05624 18365.683 -126073.06 -107593.68 3934.1288 2.9047342 52.465866 1.8804876 53.506145 97000 97000 13351.741 60945.585 1.4253746 299.88568 18347.614 -124089.25 -105635.28 3985.0162 2.9285507 52.442049 1.8443732 53.473847 98000 98000 15079.198 60888.447 1.4267121 305.59702 18390.321 -119474.4 -100967.37 4060.9111 2.9523671 52.418233 1.9237356 53.504805 99000 99000 16260.751 60623.906 1.4329378 304.78418 18511.067 -118791 -100174 4050.1097 2.9761835 52.394416 1.9247863 53.281753 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969988 0.00302744 5784 2 103.699 0.18041 1928 100000 100000 13420.716 60738.068 1.4302445 302.19914 18516.748 -125488.19 -106858.54 4015.7585 3 52.3706 1.9058874 53.359565 Loop time of 177.763 on 32 procs for 100000 steps with 6387 atoms Performance: 48.604 ns/day, 0.494 hours/ns, 562.546 timesteps/s 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.397 | 109.1 | 130.75 | 163.1 | 61.38 Bond | 0.044383 | 0.11403 | 0.27788 | 20.7 | 0.06 Neigh | 10.87 | 10.9 | 10.953 | 0.8 | 6.13 Comm | 21.065 | 40.018 | 77.199 | 267.9 | 22.51 Output | 0.010755 | 0.010885 | 0.012195 | 0.2 | 0.01 Modify | 11.476 | 14.476 | 18.651 | 59.7 | 8.14 Other | | 3.141 | | | 1.77 Nlocal: 199.594 ave 221 max 177 min Histogram: 1 1 4 0 4 13 5 3 0 1 Nghost: 3789.78 ave 4589 max 2991 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 60520.9 ave 74914 max 39643 min Histogram: 3 4 1 0 1 0 6 8 8 1 Total # of neighbors = 1936670 Ave neighs/atom = 303.2206 Ave special neighs/atom = 1.8738062 Neighbor list builds = 4659 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 55.370600000000003 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 28 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 11.78 | 11.91 | 12.02 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 2932.1815 60712.523 1.4308462 18516.748 -106858.5 1.9009674 53.333005 50 197.16395 60712.523 1.4308462 18190.663 -117577.36 1.9009674 53.333005 100 160.99887 60712.523 1.4308462 18192.964 -122181.91 1.9009674 53.333005 150 159.37525 60712.523 1.4308462 18192.884 -120776.72 1.9009674 53.333005 200 152.23488 60712.523 1.4308462 18192.907 -120425.08 1.9009674 53.333005 250 149.29234 60712.523 1.4308462 18192.86 -120080.31 1.9009674 53.333005 300 157.62606 60712.523 1.4308462 18192.967 -119652.12 1.9009674 53.333005 350 149.2259 60712.523 1.4308462 18192.885 -119473.91 1.9009674 53.333005 400 160.53833 60712.523 1.4308462 18192.831 -118681.49 1.9009674 53.333005 450 153.97168 60712.523 1.4308462 18192.95 -121326.95 1.9009674 53.333005 500 160.61312 60712.523 1.4308462 18192.923 -120690.62 1.9009674 53.333005 550 158.37537 60712.523 1.4308462 18192.84 -119640.39 1.9009674 53.333005 600 157.99959 60712.523 1.4308462 18192.979 -120842.03 1.9009674 53.333005 650 150.78818 60712.523 1.4308462 18192.921 -119940.11 1.9009674 53.333005 700 159.71221 60712.523 1.4308462 18192.937 -120331.05 1.9009674 53.333005 750 153.49746 60712.523 1.4308462 18192.978 -120499.56 1.9009674 53.333005 800 157.65281 60712.523 1.4308462 18192.883 -119082.38 1.9009674 53.333005 850 152.19569 60712.523 1.4308462 18192.846 -120166.57 1.9009674 53.333005 900 157.50964 60712.523 1.4308462 18192.935 -119993.91 1.9009674 53.333005 950 148.46966 60712.523 1.4308462 18192.858 -118904.94 1.9009674 53.333005 1000 155.10222 60712.523 1.4308462 18192.996 -121275.33 1.9009674 53.333005 1050 150.12902 60712.523 1.4308462 18192.872 -120258.35 1.9009674 53.333005 1100 154.15227 60712.523 1.4308462 18192.886 -119772.49 1.9009674 53.333005 1150 153.2631 60712.523 1.4308462 18192.948 -120920.27 1.9009674 53.333005 1200 150.34088 60712.523 1.4308462 18192.958 -121876.57 1.9009674 53.333005 1250 156.84578 60712.523 1.4308462 18192.921 -118975.96 1.9009674 53.333005 1300 156.16461 60712.523 1.4308462 18192.904 -119568.81 1.9009674 53.333005 1350 152.06392 60712.523 1.4308462 18192.961 -121351.72 1.9009674 53.333005 1400 158.05357 60712.523 1.4308462 18192.928 -119567.76 1.9009674 53.333005 1450 157.62512 60712.523 1.4308462 18192.88 -119948.86 1.9009674 53.333005 1500 155.38436 60712.523 1.4308462 18192.965 -120052.93 1.9009674 53.333005 1550 152.48572 60712.523 1.4308462 18192.856 -119055.61 1.9009674 53.333005 1600 160.00903 60712.523 1.4308462 18192.921 -121268.55 1.9009674 53.333005 1650 155.87242 60712.523 1.4308462 18192.884 -119398.6 1.9009674 53.333005 1700 151.56361 60712.523 1.4308462 18192.981 -121110.65 1.9009674 53.333005 1750 157.18096 60712.523 1.4308462 18192.803 -118750.45 1.9009674 53.333005 1800 155.12867 60712.523 1.4308462 18192.961 -120577.33 1.9009674 53.333005 1850 150.72066 60712.523 1.4308462 18192.801 -118152.04 1.9009674 53.333005 1900 153.23854 60712.523 1.4308462 18192.863 -119111.66 1.9009674 53.333005 1950 160.9056 60712.523 1.4308462 18192.811 -119407.47 1.9009674 53.333005 2000 155.37346 60712.523 1.4308462 18192.932 -121750.57 1.9009674 53.333005 2050 151.67795 60712.523 1.4308462 18192.894 -119742.23 1.9009674 53.333005 2100 158.41959 60712.523 1.4308462 18192.802 -117975.13 1.9009674 53.333005 2150 159.67828 60712.523 1.4308462 18192.882 -119455.63 1.9009674 53.333005 2200 156.21122 60712.523 1.4308462 18192.759 -117846.1 1.9009674 53.333005 2250 148.18728 60712.523 1.4308462 18192.889 -119906.96 1.9009674 53.333005 2300 153.93227 60712.523 1.4308462 18192.953 -120260.16 1.9009674 53.333005 2350 159.23351 60712.523 1.4308462 18192.95 -121079.65 1.9009674 53.333005 2400 156.07484 60712.523 1.4308462 18192.893 -119299.97 1.9009674 53.333005 2450 157.55116 60712.523 1.4308462 18192.933 -120775.73 1.9009674 53.333005 2500 155.77308 60712.523 1.4308462 18192.931 -121346.85 1.9009674 53.333005 2550 149.87687 60712.523 1.4308462 18192.901 -119870.21 1.9009674 53.333005 2600 160.54551 60712.523 1.4308462 18192.881 -119524.06 1.9009674 53.333005 2650 155.03932 60712.523 1.4308462 18192.863 -119290.37 1.9009674 53.333005 2700 156.39893 60712.523 1.4308462 18192.9 -119440.66 1.9009674 53.333005 2750 149.89963 60712.523 1.4308462 18192.961 -119241.17 1.9009674 53.333005 2800 155.61137 60712.523 1.4308462 18192.842 -118064.24 1.9009674 53.333005 2850 157.50377 60712.523 1.4308462 18192.967 -120563.97 1.9009674 53.333005 2900 156.34525 60712.523 1.4308462 18192.922 -119880.77 1.9009674 53.333005 2950 154.88346 60712.523 1.4308462 18192.932 -119229.59 1.9009674 53.333005 3000 157.43118 60712.523 1.4308462 18192.883 -119099.71 1.9009674 53.333005 3050 163.24603 60712.523 1.4308462 18192.905 -119321.66 1.9009674 53.333005 3100 157.42396 60712.523 1.4308462 18192.897 -118943.61 1.9009674 53.333005 3150 161.16574 60712.523 1.4308462 18192.924 -120179.91 1.9009674 53.333005 3200 155.69202 60712.523 1.4308462 18192.8 -117806.82 1.9009674 53.333005 3250 157.70721 60712.523 1.4308462 18192.842 -120185.64 1.9009674 53.333005 3300 151.40581 60712.523 1.4308462 18192.916 -119931.79 1.9009674 53.333005 3350 159.0001 60712.523 1.4308462 18192.963 -121369.65 1.9009674 53.333005 3400 161.27163 60712.523 1.4308462 18192.87 -118734.7 1.9009674 53.333005 3450 157.056 60712.523 1.4308462 18192.796 -118437.85 1.9009674 53.333005 3500 160.21392 60712.523 1.4308462 18192.992 -120241.91 1.9009674 53.333005 3550 163.14479 60712.523 1.4308462 18192.864 -120335.01 1.9009674 53.333005 3600 157.50067 60712.523 1.4308462 18192.901 -119091.09 1.9009674 53.333005 3650 154.97246 60712.523 1.4308462 18192.898 -119664.97 1.9009674 53.333005 3700 146.63764 60712.523 1.4308462 18192.897 -120792.7 1.9009674 53.333005 3750 158.47678 60712.523 1.4308462 18192.803 -117609.49 1.9009674 53.333005 3800 149.18909 60712.523 1.4308462 18192.872 -119163.7 1.9009674 53.333005 3850 160.34445 60712.523 1.4308462 18192.926 -120021.69 1.9009674 53.333005 3900 151.5804 60712.523 1.4308462 18192.914 -120167.9 1.9009674 53.333005 3950 156.52059 60712.523 1.4308462 18192.955 -120655.51 1.9009674 53.333005 4000 163.47828 60712.523 1.4308462 18192.873 -119956.71 1.9009674 53.333005 4050 158.3758 60712.523 1.4308462 18192.935 -120274.59 1.9009674 53.333005 4100 151.37062 60712.523 1.4308462 18192.911 -120051.65 1.9009674 53.333005 4150 157.50696 60712.523 1.4308462 18192.978 -120373 1.9009674 53.333005 4200 148.39864 60712.523 1.4308462 18192.902 -118933.14 1.9009674 53.333005 4250 159.67434 60712.523 1.4308462 18192.924 -118574.06 1.9009674 53.333005 4300 156.3493 60712.523 1.4308462 18192.965 -120067.95 1.9009674 53.333005 4350 150.20763 60712.523 1.4308462 18192.834 -119784.17 1.9009674 53.333005 4400 156.57578 60712.523 1.4308462 18192.958 -118883.78 1.9009674 53.333005 4450 147.37898 60712.523 1.4308462 18192.923 -120937.6 1.9009674 53.333005 4500 148.97631 60712.523 1.4308462 18192.854 -118363.21 1.9009674 53.333005 4550 152.50416 60712.523 1.4308462 18192.917 -120261.46 1.9009674 53.333005 4600 149.398 60712.523 1.4308462 18192.919 -119944.32 1.9009674 53.333005 4650 160.96441 60712.523 1.4308462 18192.931 -119904.56 1.9009674 53.333005 4700 148.62496 60712.523 1.4308462 18192.918 -120242.72 1.9009674 53.333005 4750 156.75329 60712.523 1.4308462 18192.955 -118754.73 1.9009674 53.333005 4800 158.13005 60712.523 1.4308462 18192.915 -118702.81 1.9009674 53.333005 4850 156.02763 60712.523 1.4308462 18192.892 -119185.22 1.9009674 53.333005 4900 152.3157 60712.523 1.4308462 18192.926 -120046.96 1.9009674 53.333005 4950 160.19494 60712.523 1.4308462 18192.891 -118886.48 1.9009674 53.333005 5000 163.60826 60712.523 1.4308462 18192.949 -122285.7 1.9009674 53.333005 Loop time of 13.051 on 32 procs for 5000 steps with 6387 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 = -106858.504815414 -119980.426857498 -122285.697363544 Force two-norm initial, final = 2932.1815 163.60826 Force max component initial, final = 101.45451 24.283816 Final line search alpha, max atom move = 6.8936276e-16 1.6740359e-14 Iterations, force evaluations = 5000 6136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5442 | 9.4589 | 11.465 | 43.8 | 72.48 Bond | 0.049626 | 0.059032 | 0.067231 | 1.8 | 0.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2395 | 2.9908 | 6.1343 | 87.1 | 22.92 Output | 0.0056962 | 0.0057269 | 0.0061356 | 0.1 | 0.04 Modify | 0.0064791 | 0.0089146 | 0.012809 | 2.0 | 0.07 Other | | 0.5276 | | | 4.04 Nlocal: 199.594 ave 219 max 176 min Histogram: 1 1 2 2 3 11 6 3 2 1 Nghost: 3789.19 ave 4586 max 2994 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 60527 ave 74201 max 39116 min Histogram: 1 5 2 0 1 0 3 10 9 1 Total # of neighbors = 1936863 Ave neighs/atom = 303.25082 Ave special neighs/atom = 1.8738062 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix upperW unfix lowerW print "AFTER MINIMIZE WITH WALL..." AFTER MINIMIZE WITH WALL... print "zlow=${lowz}" zlow=1.90096739512949 print "zhigh=${highz}" zhigh=53.3330052640471 Total wall time: 0:03:11