#------------------------------------------------------------------------------- # 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 0.15359367814360425 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=1.2350797296436 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=56.8036766266436 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) = 9.455 | 9.66 | 10.07 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 203539.33 88909.755 1.3654861 0 18021.668 3280.5719 0 0 120427.85 -8728.4149 0 0 133001.68 0 Loop time of 1.28722e-05 on 32 procs for 0 steps with 9101 atoms 11.7% 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 | | 1.287e-05 | | |100.00 Nlocal: 284.406 ave 327 max 237 min Histogram: 2 1 3 5 4 4 4 4 3 2 Nghost: 4359.25 ave 5377 max 3321 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 88880.3 ave 116644 max 50291 min Histogram: 2 2 4 1 0 4 8 3 5 3 Total # of neighbors = 2844170 Ave neighs/atom = 312.51181 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=${lowz}" zlow=1.2350797296436 print "zhigh=${highz}" zhigh=56.8036766266436 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 56.798120818819072 hi units box fix lower all indent 10.0 plane z 1.2406352195809294 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 | 10.78 | 11.19 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 31295.315 88909.755 1.3654861 1.2350797 56.803677 36 7480.6671 90408.432 1.3428508 0.42768379 56.932954 Loop time of 0.740291 on 32 procs for 36 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 = 133001.679683723 -126161.801700936 -126959.901680653 Force two-norm initial, final = 31295.315 7480.6671 Force max component initial, final = 4841.3801 4175.29 Final line search alpha, max atom move = 4.4927885e-05 0.18758695 Iterations, force evaluations = 36 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2875 | 0.46241 | 0.61642 | 13.0 | 62.46 Bond | 0.002302 | 0.0029427 | 0.0035801 | 0.6 | 0.40 Neigh | 0.06271 | 0.062897 | 0.06316 | 0.1 | 8.50 Comm | 0.049059 | 0.19387 | 0.34487 | 17.5 | 26.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024871 | 0.00028592 | 0.00051816 | 0.0 | 0.04 Other | | 0.01789 | | | 2.42 Nlocal: 284.406 ave 334 max 228 min Histogram: 1 2 2 6 3 6 4 2 4 2 Nghost: 4345.25 ave 5370 max 3320 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 88729 ave 119518 max 51676 min Histogram: 2 4 3 0 3 4 6 4 2 4 Total # of neighbors = 2839328 Ave neighs/atom = 311.97978 Ave special neighs/atom = 1.8929788 Neighbor list builds = 17 Dangerous builds = 6 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=0.427683793613003 print "zhigh=${highz}" zhigh=56.9329536289985 # 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 "56.798120818819072 - elapsed * 0.000017593648" variable zlow equal "1.2406352195809294 + elapsed * 0.000017593648" 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 0.996583 0.673539 8304 2 96.4309 41.5369 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 34766.484 90408.234 1.3428537 428.55654 30442.021 -163572.87 -132755.29 8088.7858 1.2406352 56.798121 0.4180461 56.923192 1000 1000 5258.4225 91875.215 1.3214123 298.2 23621.464 -183422.07 -159536.05 5628.3727 1.2582289 56.780527 0.29956592 57.721575 2000 2000 3278.8694 91546.112 1.3261627 302.50982 23186.273 -185855.6 -162432.06 5709.7184 1.2758225 56.762934 0.24559951 57.46192 3000 3000 5566.6007 91767.448 1.3229641 303.1469 23150.057 -175245.96 -151843.71 5721.7428 1.2934162 56.74534 0.2764688 57.631124 4000 4000 5645.1067 91279.187 1.3300407 304.41725 23113.42 -175918.55 -152570.63 5745.7202 1.3110098 56.727746 0.46398509 57.513477 5000 5000 3709.9209 91573.66 1.3257637 300.50369 23211.805 -182542.53 -159083.67 5671.8537 1.3286035 56.710153 0.51629332 57.749831 6000 6000 5941.6685 91291.677 1.3298587 297.78998 22996.516 -172420.37 -149196.62 5620.6338 1.3461971 56.692559 0.41413982 57.471438 7000 7000 5292.428 91069.237 1.333107 301.78107 23098.054 -176158.94 -152793.76 5695.9635 1.3637908 56.674965 0.6430806 57.561354 8000 8000 3820.4056 91160.149 1.3317775 306.41789 22786.185 -178311.44 -155254.94 5783.4811 1.3813844 56.657372 0.48091973 57.456013 9000 9000 5912.977 91348.477 1.3290319 297.1829 22980.163 -172043.85 -148831.19 5609.1754 1.3989781 56.639778 0.50866674 57.601465 10000 10000 5290.9749 91080.613 1.3329405 303.83591 23047.867 -175280.46 -152003.58 5734.7477 1.4165717 56.622184 0.60569571 57.531079 11000 11000 5020.6029 90827.9 1.3366491 305.53175 22724.322 -173252.67 -150295.34 5766.7558 1.4341653 56.604591 0.64210964 57.409547 12000 12000 5057.8899 90892.161 1.3357041 303.51594 22734.954 -172973.95 -149987.83 5728.7084 1.451759 56.586997 0.60853232 57.416133 13000 13000 4766.5737 91126.069 1.3322756 302.53557 22829.272 -174578.31 -151538.31 5710.2043 1.4693526 56.569403 0.57243614 57.526229 14000 14000 4173.7442 91196.808 1.3312422 303.56304 22732.725 -177061.03 -154081.89 5729.5974 1.4869463 56.55181 0.61472611 57.612731 15000 15000 5026.7373 90596.732 1.3400598 304.03741 22837.098 -174717.74 -151646.79 5738.5508 1.5045399 56.534216 0.66565011 57.288608 16000 16000 4719.0126 91395.969 1.3283412 300.10787 22650.078 -173513.41 -150648.46 5664.3828 1.5221336 56.516622 0.47412154 57.596602 17000 17000 5969.2227 90848.358 1.3363481 306.44954 22964.9 -171227.47 -148033.78 5784.0785 1.5397272 56.499029 0.58616149 57.366385 18000 18000 5500.0442 90474.286 1.3418734 301.77092 22791.283 -170818.11 -147821.74 5695.772 1.5573209 56.481435 0.93110669 57.477536 19000 19000 3996.1054 90670.118 1.3389752 298.2 22741.248 -176648.97 -153714.59 5628.3727 1.5749145 56.463842 0.78665008 57.455474 20000 20000 5573.8297 90842.704 1.3364313 299.11878 22751.992 -169927.36 -146949.45 5645.7143 1.5925082 56.446248 0.70906224 57.485752 21000 21000 5370.0722 90755.748 1.3377118 298.312 22747.676 -171770.17 -148760.28 5630.4867 1.6101018 56.428654 0.79669066 57.519033 22000 22000 5318.8472 90567.81 1.3404877 306.2079 22672.534 -171277.83 -148413.04 5779.5178 1.6276955 56.411061 0.82784319 57.432724 23000 23000 5112.2622 90548.914 1.3407674 304.41791 22907.315 -174127.12 -151012 5745.7326 1.6452891 56.393467 0.74751447 57.340586 24000 24000 2997.7648 90638.384 1.3394439 301.37633 22860.51 -181403.42 -158321.27 5688.3243 1.6628828 56.375873 0.73037575 57.379366 25000 25000 6007.9705 90508.969 1.3413592 302.1359 22938.141 -169950.85 -146786.8 5702.6608 1.6804764 56.35828 0.87581927 57.443925 26000 26000 4145.1422 90523.476 1.3411442 297.74737 22630.757 -175598.68 -152710.82 5619.8295 1.6980701 56.340686 0.74386689 57.321039 27000 27000 3782.4609 90428.473 1.3425532 298.67757 22878.64 -178492.13 -155397.89 5637.3865 1.7156637 56.323092 0.77671804 57.294514 28000 28000 6747.8855 90364.806 1.3434991 302.47461 22924.75 -167364.66 -144217.3 5709.0537 1.7332574 56.305499 0.85049495 57.328499 29000 29000 4754.0942 90428.582 1.3425516 295.84052 23065.373 -176249.34 -152970.18 5583.8387 1.750851 56.287905 0.88988803 57.407752 30000 30000 6758.8123 90895.112 1.3356608 302.20015 22779.358 -167324.54 -144324.41 5703.8735 1.7684447 56.270311 0.72239167 57.531837 31000 31000 6927.5107 90066.691 1.347946 301.79838 22990.523 -167382.63 -144158.94 5696.2903 1.7860383 56.252718 1.0191612 57.310843 32000 32000 5062.6327 90032.745 1.3484542 299.59457 22860.07 -173566.49 -150509.29 5654.6946 1.803632 56.235124 0.95985246 57.230318 33000 33000 4748.5162 90304.848 1.3443911 303.42502 22891.211 -175568.17 -152439.15 5726.9924 1.8212256 56.21753 0.88409383 57.324624 34000 34000 4305.5409 89699.75 1.3534601 300.04785 22723.963 -175108.07 -152176.01 5663.2498 1.8388193 56.199937 1.0919884 57.154332 35000 35000 6055.7423 89840.571 1.3513386 301.42512 22923.79 -170797.07 -147660.32 5689.2452 1.8564129 56.182343 0.97099806 57.121355 36000 36000 6218.2132 89868.603 1.3509171 304.70892 22906.384 -169549.26 -146434.05 5751.2253 1.8740065 56.164749 1.0286112 57.196488 37000 37000 5779.3486 89807.962 1.3518293 304.00913 23080.303 -172315.95 -149036.96 5738.0171 1.8916002 56.147156 0.85957052 56.989546 38000 38000 6536.3399 89894.199 1.3505325 299.57955 22989.471 -169126.55 -145911.97 5654.411 1.9091938 56.129562 0.95616991 57.140045 39000 39000 6889.0026 89469.373 1.3569452 304.69158 22885.865 -166463.08 -143375.12 5750.898 1.9267875 56.111969 1.0965481 57.014906 40000 40000 3755.8627 89474.915 1.3568611 299.87478 23211.698 -181237.03 -157813.35 5659.9833 1.9443811 56.094375 1.0379678 56.95979 41000 41000 5468.5521 89548.597 1.3557447 300.44849 23049.059 -173429.58 -150165.88 5670.8118 1.9619748 56.076781 1.1106467 57.07852 42000 42000 6476.2389 89619.698 1.3546691 305.95298 23013.589 -168876.92 -145646.42 5774.7063 1.9795684 56.059188 1.119588 57.131899 43000 43000 5592.2523 89892.541 1.3505574 300.89562 22839.679 -171775.31 -148733.27 5679.2511 1.9971621 56.041594 0.84786518 57.030703 44000 44000 7318.5854 89403.61 1.3579433 302.73754 23118.17 -166844.48 -143518.55 5714.0164 2.0147557 56.024 1.0434762 56.920732 45000 45000 7060.635 89124.094 1.3622022 300.43475 23137.91 -168888.72 -145551.8 5670.5524 2.0323494 56.006407 1.138599 56.841158 46000 46000 4951.6136 89223.586 1.3606832 302.09716 23244.585 -178671.86 -155198.86 5701.9296 2.049943 55.988813 1.0802607 56.845002 47000 47000 6698.6827 89142.234 1.361925 304.5879 23153.26 -170128.55 -146750.72 5748.941 2.0675367 55.971219 1.0631179 56.777014 48000 48000 5968.3878 89127.365 1.3621522 305.73376 22968.127 -171656.85 -148470.04 5770.5685 2.0851303 55.953626 1.196516 56.901119 49000 49000 7275.2153 89098.93 1.3625869 303.21189 23150.006 -167485.96 -144131.71 5722.9696 2.102724 55.936032 1.1119311 56.798762 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969992 0.00309774 8304 2 103.7 0.228338 2768 50000 50000 7941.6033 88962.681 1.3646737 304.45679 22949.384 -164441.3 -141283.89 5746.4665 2.1203176 55.918438 1.2340162 56.835692 51000 51000 6629.3336 89008.402 1.3639728 307.02386 23049.768 -170313.47 -147050.36 5794.9185 2.1379113 55.900845 1.1111322 56.741383 52000 52000 6013.644 88994.86 1.3641803 302.65412 23095.281 -172066.24 -148779.05 5712.4418 2.1555049 55.883251 1.2841112 56.905899 53000 53000 6332.7845 88986.388 1.3643102 299.03544 23208.835 -172000.71 -148561.89 5644.1413 2.1730986 55.865657 1.2994102 56.915903 54000 54000 7844.9133 89228.808 1.3606036 303.49606 23112.005 -165413.64 -142071.84 5728.3332 2.1906922 55.848064 1.0639792 56.831984 55000 55000 7506.6787 88531.285 1.3713235 298.59653 23133.811 -168095.08 -144759.99 5635.857 2.2082859 55.83047 1.3888535 56.720906 56000 56000 8597.3828 88718.844 1.3684244 302.95413 23175.499 -163671.51 -140283.52 5718.1045 2.2258795 55.812877 1.273637 56.722914 57000 57000 9318.4458 88783.123 1.3674337 302.51897 23216.264 -161708.73 -138277.8 5709.891 2.2434732 55.795283 1.2893835 56.778835 58000 58000 6142.617 88914.99 1.3654057 298.25414 23161.934 -173030.54 -149653.55 5629.3946 2.2610668 55.777689 1.1737463 56.745615 59000 59000 9062.5396 88628.777 1.3698151 304.09683 23211.357 -162459.48 -139020.99 5739.6724 2.2786605 55.760096 1.3021526 56.695138 60000 60000 10506.288 88539.819 1.3711914 301.2904 23240.478 -157047 -133591.37 5686.7024 2.2962541 55.742502 1.3473482 56.684735 61000 61000 8189.9951 88534.927 1.3712671 298.90103 23265.527 -167943.07 -144455.31 5641.6043 2.3138477 55.724908 1.3225342 56.656864 62000 62000 9633.8057 88491.696 1.371937 302.35073 23304.136 -162009.85 -138460.7 5706.7156 2.3314414 55.707315 1.3087044 56.616015 63000 63000 8999.9212 88419.701 1.3730541 298.90395 23218.423 -163072.76 -139661.59 5641.6594 2.349035 55.689721 1.4233627 56.685676 64000 64000 9434.0499 88461.643 1.3724031 302.09879 23314.154 -162156.14 -138618.12 5701.9603 2.3666287 55.672127 1.3474783 56.636005 65000 65000 8861.8035 88463.697 1.3723713 301.45861 23356.784 -164523.15 -140964.87 5689.8774 2.3842223 55.654534 1.2705694 56.56038 66000 66000 8717.9518 88179.883 1.3767883 305.09765 23159.096 -163507.67 -140149.44 5758.5624 2.401816 55.63694 1.5623467 56.674773 67000 67000 10352.901 88374.572 1.3737553 303.17943 23266.447 -157860.65 -134371.3 5722.3569 2.4194096 55.619346 1.5212957 56.755403 68000 68000 9768.6947 88280.77 1.3752149 299.6558 23336.588 -161001.3 -137436.31 5655.8502 2.4370033 55.601753 1.410728 56.586209 69000 69000 9238.965 87958.642 1.3802514 301.87701 23286.148 -161956.16 -138442.01 5697.7743 2.4545969 55.584159 1.5023887 56.47654 70000 70000 9953.9523 88004.093 1.3795385 303.24011 23121.801 -158397.13 -135076.89 5723.5022 2.4721906 55.566565 1.515133 56.517691 71000 71000 10342.056 88212.924 1.3762727 299.83512 23350.395 -158085.44 -134508.97 5659.2348 2.4897842 55.548972 1.5104026 56.64348 72000 72000 11445.95 88085.314 1.3782665 303.12771 23434.953 -155714.24 -132057.12 5721.3807 2.5073779 55.531378 1.5659757 56.619297 73000 73000 9650.341 88023.063 1.3792412 301.12166 23430.445 -162929.46 -139266.96 5683.5176 2.5249715 55.513785 1.4847582 56.499173 74000 74000 11971.851 87996.411 1.3796589 301.11089 23613.848 -155275.18 -131462.21 5683.3143 2.5425652 55.496191 1.4741405 56.471897 75000 75000 9955.4457 87916.77 1.3809087 298.71037 23227.924 -159739.24 -136306.84 5638.0057 2.5601588 55.478597 1.633322 56.581303 76000 76000 9387.481 87730.825 1.3838356 298.14687 23306.853 -162259.28 -138731.77 5627.3699 2.5777525 55.461004 1.6167295 56.448495 77000 77000 11050.593 87605.928 1.3858084 301.7756 23429.558 -158404.28 -134743.43 5695.8604 2.5953461 55.44341 1.6038799 56.357585 78000 78000 11627.476 87839.382 1.3821253 300.56687 23459.159 -155483.54 -131805.31 5673.0462 2.6129398 55.425816 1.4884643 56.388078 79000 79000 10346.03 88071.348 1.378485 306.25594 23456.593 -159891.81 -136235.77 5780.4245 2.6305334 55.408223 1.620945 56.665538 80000 80000 11481.473 87417.349 1.388798 304.39797 23440.901 -156448.08 -132790.84 5745.3563 2.6481271 55.390629 1.6877006 56.323544 81000 81000 9327.3993 87736.391 1.3837478 302.49315 23363.728 -163042.67 -139440.74 5709.4037 2.6657207 55.373035 1.6886508 56.523895 82000 82000 12882.116 87774.879 1.383141 300.76765 23498.966 -150392.81 -126677.86 5676.8357 2.6833144 55.355442 1.521813 56.381113 83000 83000 12290.969 87867.964 1.3816757 299.99027 23588.23 -154120.76 -130323.25 5662.1632 2.700908 55.337848 1.5313563 56.448834 84000 84000 10131.206 87687.27 1.3845229 301.33169 23413.179 -160565.64 -136962.46 5687.4817 2.7185017 55.320254 1.5779129 56.382457 85000 85000 10558.017 87414.651 1.3888408 301.89165 23597.691 -161469.46 -137639.84 5698.0507 2.7360953 55.302661 1.6935915 56.327748 86000 86000 11367.522 87259.186 1.3913152 299.27727 23587.093 -157623.03 -133802.8 5648.7056 2.7536889 55.285067 1.6800114 56.217003 87000 87000 13766.429 87443.55 1.3883818 301.25433 23466.802 -147665.53 -123958.57 5686.0217 2.7712826 55.267473 1.7347558 56.386975 88000 88000 12898.541 87673.804 1.3847356 298.89863 23540.036 -151936.27 -128194.35 5641.559 2.7888762 55.24988 1.6917981 56.487926 89000 89000 13905.833 87177.416 1.3926202 303.35425 23649.346 -148740.91 -124885.86 5725.6566 2.8064699 55.232286 1.7746374 56.260523 90000 90000 12264.609 87581.055 1.386202 308.16925 23619.634 -155772.66 -131949.6 5816.5372 2.8240635 55.214692 1.5615721 56.299732 91000 91000 13153.783 87578.454 1.3862432 298.2 23872.288 -153791.94 -129712.82 5628.3727 2.8416572 55.197099 1.6530202 56.389554 92000 92000 10195.603 87299.22 1.3906772 306.88435 23519.015 -162578.38 -138860.68 5792.2854 2.8592508 55.179505 1.730903 56.292916 93000 93000 10682.412 86969.594 1.3959481 298.34203 23680.275 -161641.9 -137751.16 5631.0535 2.8768445 55.161912 1.8454673 56.201463 94000 94000 11066.638 87017.929 1.3951727 303.78972 23770.247 -160994.41 -136994.21 5733.8758 2.8944381 55.144318 1.7570289 56.143235 95000 95000 12204.505 87461.287 1.3881003 300.6512 23714.777 -156013.28 -132084.8 5674.6378 2.9120318 55.126724 1.7695199 56.432824 96000 96000 12977.871 87068.43 1.3943634 304.21412 23802.033 -154573.98 -130547.91 5741.8862 2.9296254 55.109131 1.8382839 56.256053 97000 97000 12919.648 86945.183 1.39634 299.56731 23787.368 -154712.87 -130709.57 5654.1799 2.9472191 55.091537 1.8721411 56.21288 98000 98000 13854.457 87515.977 1.3872328 300.1576 23826.913 -151823.41 -127794.78 5665.3213 2.9648127 55.073943 1.7915214 56.489007 99000 99000 14802.66 87384.556 1.3893191 304.79305 23864.752 -147733.61 -123644.97 5752.8131 2.9824064 55.05635 1.6239516 56.239299 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969991 0.00324907 8304 2 103.699 0.287431 2768 100000 100000 11879.898 87464.434 1.3880503 294.80485 23846.449 -157794 -133747.74 5564.2909 3 55.038756 1.7193479 56.384619 Loop time of 247.138 on 32 procs for 100000 steps with 9101 atoms Performance: 34.960 ns/day, 0.686 hours/ns, 404.632 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 | 97.178 | 151.97 | 188.81 | 208.7 | 61.49 Bond | 0.047895 | 0.15307 | 0.37229 | 21.1 | 0.06 Neigh | 16.683 | 16.748 | 16.83 | 0.9 | 6.78 Comm | 23.235 | 58.176 | 111.75 | 323.7 | 23.54 Output | 0.011014 | 0.011133 | 0.012456 | 0.2 | 0.00 Modify | 14.231 | 16.74 | 20.506 | 49.0 | 6.77 Other | | 3.34 | | | 1.35 Nlocal: 284.406 ave 321 max 245 min Histogram: 2 1 1 3 5 11 3 5 0 1 Nghost: 4275.03 ave 5209 max 3333 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 86760.1 ave 106500 max 51198 min Histogram: 1 4 1 1 2 0 4 8 8 3 Total # of neighbors = 2776322 Ave neighs/atom = 305.05681 Ave special neighs/atom = 1.8929788 Neighbor list builds = 4824 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 58.038756038400003 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 | 12.15 | 12.46 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 3482.0656 87430.567 1.388588 23846.449 -133747.71 1.7713325 56.415437 50 221.35166 87430.567 1.388588 23503.91 -142125.71 1.7713325 56.415437 100 196.30576 87430.567 1.388588 23522.542 -142139.84 1.7713325 56.415437 150 178.27849 87430.567 1.388588 23530.87 -143607.61 1.7713325 56.415437 200 177.68047 87430.567 1.388588 23531.83 -144467.22 1.7713325 56.415437 250 171.82694 87430.567 1.388588 23531.848 -144462.47 1.7713325 56.415437 300 175.00104 87430.567 1.388588 23531.904 -143385.54 1.7713325 56.415437 350 170.50234 87430.567 1.388588 23532.025 -146584.13 1.7713325 56.415437 400 174.00856 87430.567 1.388588 23531.924 -144669.47 1.7713325 56.415437 450 170.53312 87430.567 1.388588 23531.85 -143013.31 1.7713325 56.415437 500 171.54341 87430.567 1.388588 23531.981 -144181.81 1.7713325 56.415437 550 175.52853 87430.567 1.388588 23531.885 -143311.44 1.7713325 56.415437 600 163.86205 87430.567 1.388588 23531.963 -144825.09 1.7713325 56.415437 650 169.13463 87430.567 1.388588 23531.934 -144325.63 1.7713325 56.415437 700 169.05267 87430.567 1.388588 23531.885 -144019.26 1.7713325 56.415437 750 175.0781 87430.567 1.388588 23531.943 -144588.55 1.7713325 56.415437 800 168.14903 87430.567 1.388588 23531.939 -143724.53 1.7713325 56.415437 850 176.64231 87430.567 1.388588 23531.969 -146571.01 1.7713325 56.415437 900 171.66448 87430.567 1.388588 23532.014 -145033.96 1.7713325 56.415437 950 175.39948 87430.567 1.388588 23531.957 -145087.22 1.7713325 56.415437 1000 173.26339 87430.567 1.388588 23531.897 -144375.33 1.7713325 56.415437 1050 177.70377 87430.567 1.388588 23531.97 -144872.38 1.7713325 56.415437 1100 174.30936 87430.567 1.388588 23531.906 -144935.68 1.7713325 56.415437 1150 173.36709 87430.567 1.388588 23532.003 -143888.17 1.7713325 56.415437 1200 180.41194 87430.567 1.388588 23531.913 -143382.49 1.7713325 56.415437 1250 176.76525 87430.567 1.388588 23531.955 -146894.02 1.7713325 56.415437 1300 179.60295 87430.567 1.388588 23532.015 -145795.02 1.7713325 56.415437 1350 165.73135 87430.567 1.388588 23531.945 -144918.52 1.7713325 56.415437 1400 177.82733 87430.567 1.388588 23532.017 -146188.02 1.7713325 56.415437 1450 174.85805 87430.567 1.388588 23532.009 -145786.38 1.7713325 56.415437 1500 180.96595 87430.567 1.388588 23531.883 -143624.51 1.7713325 56.415437 1550 177.92663 87430.567 1.388588 23532.016 -144456.1 1.7713325 56.415437 1600 173.34747 87430.567 1.388588 23531.963 -145483.35 1.7713325 56.415437 1650 177.05174 87430.567 1.388588 23531.866 -142270.85 1.7713325 56.415437 1700 174.03711 87430.567 1.388588 23531.986 -146167.34 1.7713325 56.415437 1750 183.86854 87430.567 1.388588 23531.944 -144007.28 1.7713325 56.415437 1800 180.51461 87430.567 1.388588 23531.915 -144987.94 1.7713325 56.415437 1850 171.38457 87430.567 1.388588 23531.935 -144772.6 1.7713325 56.415437 1900 174.30843 87430.567 1.388588 23531.882 -145283.69 1.7713325 56.415437 1950 175.94081 87430.567 1.388588 23531.884 -144582.65 1.7713325 56.415437 2000 171.93169 87430.567 1.388588 23531.933 -144492.67 1.7713325 56.415437 2050 172.68671 87430.567 1.388588 23531.906 -144011.2 1.7713325 56.415437 2100 175.90498 87430.567 1.388588 23531.911 -146023.9 1.7713325 56.415437 2150 181.90882 87430.567 1.388588 23532.008 -145841.85 1.7713325 56.415437 2200 171.95425 87430.567 1.388588 23531.948 -143964.29 1.7713325 56.415437 2250 174.8627 87430.567 1.388588 23531.93 -143389.81 1.7713325 56.415437 2300 169.13317 87430.567 1.388588 23531.908 -143525 1.7713325 56.415437 2350 174.81442 87430.567 1.388588 23531.88 -143453.18 1.7713325 56.415437 2400 179.87868 87430.567 1.388588 23532.006 -144528.34 1.7713325 56.415437 2450 183.05478 87430.567 1.388588 23531.977 -144904.86 1.7713325 56.415437 2500 174.18111 87430.567 1.388588 23531.931 -145026.84 1.7713325 56.415437 2550 177.12009 87430.567 1.388588 23531.984 -144964.73 1.7713325 56.415437 2600 178.06102 87430.567 1.388588 23531.963 -144801.28 1.7713325 56.415437 2650 178.99592 87430.567 1.388588 23531.947 -144612.15 1.7713325 56.415437 2700 176.34095 87430.567 1.388588 23531.992 -144147.69 1.7713325 56.415437 2750 183.01509 87430.567 1.388588 23531.941 -143227.88 1.7713325 56.415437 2800 177.53296 87430.567 1.388588 23532.039 -145598.11 1.7713325 56.415437 2850 183.83308 87430.567 1.388588 23532.036 -145434.58 1.7713325 56.415437 2900 172.18322 87430.567 1.388588 23531.95 -145262.37 1.7713325 56.415437 2950 165.67523 87430.567 1.388588 23531.954 -146262.49 1.7713325 56.415437 3000 181.1737 87430.567 1.388588 23531.933 -144575.74 1.7713325 56.415437 3050 175.80234 87430.567 1.388588 23531.962 -144583.11 1.7713325 56.415437 3100 179.58359 87430.567 1.388588 23531.929 -144444.72 1.7713325 56.415437 3150 183.95351 87430.567 1.388588 23531.89 -143924.26 1.7713325 56.415437 3200 173.98511 87430.567 1.388588 23531.944 -145498.49 1.7713325 56.415437 3250 176.53549 87430.567 1.388588 23531.983 -143106.27 1.7713325 56.415437 3300 175.0746 87430.567 1.388588 23532.011 -145052.54 1.7713325 56.415437 3350 172.1836 87430.567 1.388588 23531.911 -144393.38 1.7713325 56.415437 3400 173.69488 87430.567 1.388588 23531.929 -144046.6 1.7713325 56.415437 3450 173.95744 87430.567 1.388588 23531.935 -145481.29 1.7713325 56.415437 3500 169.79317 87430.567 1.388588 23531.849 -143173.16 1.7713325 56.415437 3550 178.03973 87430.567 1.388588 23531.985 -144004.56 1.7713325 56.415437 3600 176.15446 87430.567 1.388588 23531.948 -144748.78 1.7713325 56.415437 3650 172.19672 87430.567 1.388588 23531.937 -144895.13 1.7713325 56.415437 3700 177.1339 87430.567 1.388588 23531.965 -145072.62 1.7713325 56.415437 3750 170.15865 87430.567 1.388588 23531.895 -143987.81 1.7713325 56.415437 3800 175.4198 87430.567 1.388588 23531.945 -145086.15 1.7713325 56.415437 3850 177.97402 87430.567 1.388588 23531.933 -143051.96 1.7713325 56.415437 3900 174.61002 87430.567 1.388588 23532.054 -145567.46 1.7713325 56.415437 3950 177.80894 87430.567 1.388588 23531.906 -143590.96 1.7713325 56.415437 4000 182.26074 87430.567 1.388588 23531.861 -143128.51 1.7713325 56.415437 4050 178.57371 87430.567 1.388588 23531.874 -143693.32 1.7713325 56.415437 4100 170.29762 87430.567 1.388588 23531.985 -145425.27 1.7713325 56.415437 4150 179.87711 87430.567 1.388588 23531.854 -142828.87 1.7713325 56.415437 4200 175.99722 87430.567 1.388588 23531.991 -145374.21 1.7713325 56.415437 4250 177.7566 87430.567 1.388588 23531.942 -144249 1.7713325 56.415437 4300 184.67293 87430.567 1.388588 23531.997 -145664.66 1.7713325 56.415437 4350 169.33368 87430.567 1.388588 23532.036 -146526.26 1.7713325 56.415437 4400 176.34936 87430.567 1.388588 23531.991 -144310.65 1.7713325 56.415437 4450 172.50984 87430.567 1.388588 23531.938 -143135.13 1.7713325 56.415437 4500 163.81168 87430.567 1.388588 23531.938 -145671.17 1.7713325 56.415437 4550 178.09722 87430.567 1.388588 23531.951 -143839.37 1.7713325 56.415437 4600 174.5489 87430.567 1.388588 23531.914 -143478.45 1.7713325 56.415437 4650 169.82549 87430.567 1.388588 23531.82 -144281.78 1.7713325 56.415437 4700 176.56241 87430.567 1.388588 23531.918 -145433.9 1.7713325 56.415437 4750 172.01002 87430.567 1.388588 23531.93 -144199.07 1.7713325 56.415437 4800 180.40816 87430.567 1.388588 23531.951 -144596.18 1.7713325 56.415437 4850 177.31795 87430.567 1.388588 23531.846 -142679.29 1.7713325 56.415437 4900 172.67759 87430.567 1.388588 23531.98 -146149.35 1.7713325 56.415437 4950 173.16999 87430.567 1.388588 23531.981 -145251.45 1.7713325 56.415437 5000 184.48497 87430.567 1.388588 23532.03 -145608.08 1.7713325 56.415437 Loop time of 17.8795 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 = -133747.707428525 -143225.748028239 -145608.079288325 Force two-norm initial, final = 3482.0656 184.48497 Force max component initial, final = 98.56863 20.992202 Final line search alpha, max atom move = 7.5727652e-16 1.5896902e-14 Iterations, force evaluations = 5000 6116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3013 | 13.242 | 16.218 | 59.1 | 74.06 Bond | 0.06792 | 0.084096 | 0.094961 | 2.3 | 0.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2626 | 4.114 | 9.1689 | 108.0 | 23.01 Output | 0.0062663 | 0.0062979 | 0.0067625 | 0.1 | 0.04 Modify | 0.0087832 | 0.011863 | 0.024165 | 2.8 | 0.07 Other | | 0.4213 | | | 2.36 Nlocal: 284.406 ave 320 max 245 min Histogram: 2 1 1 4 3 11 4 3 2 1 Nghost: 4282.44 ave 5211 max 3326 min Histogram: 15 1 0 0 0 0 0 0 0 16 Neighs: 86769.4 ave 106057 max 51270 min Histogram: 1 4 1 1 2 0 3 9 7 4 Total # of neighbors = 2776621 Ave neighs/atom = 305.08966 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=${lowz}" zlow=1.77133250784067 print "zhigh=${highz}" zhigh=56.4154367003729 Total wall time: 0:04:25