#------------------------------------------------------------------------------- # 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 -0.72261319679794767 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=0.719758573402052 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=54.6508410330021 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 = 9 9 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) = 10.04 | 10.5 | 11.05 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 181660.91 130683.25 1.3130052 0 26092.817 4725.523 0 0 160929.76 13332.946 0 0 205081.04 0 Loop time of 3.681e-06 on 16 procs for 0 steps with 13126 atoms 105.3% CPU use with 16 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 | | 3.681e-06 | | |100.00 Nlocal: 820.375 ave 895 max 710 min Histogram: 3 0 1 0 2 2 0 1 3 4 Nghost: 6349.38 ave 7978 max 4681 min Histogram: 5 3 0 0 0 0 0 0 0 8 Neighs: 252759 ave 313778 max 147606 min Histogram: 4 0 0 0 0 0 2 2 5 3 Total # of neighbors = 4044149 Ave neighs/atom = 308.10216 Ave special neighs/atom = 1.9037026 Neighbor list builds = 0 Dangerous builds = 0 print "BEFORE MINIMIZE WITH VARIABLE INDENTER" BEFORE MINIMIZE WITH VARIABLE INDENTER print "zlow=${lowz}" zlow=0.719758573402052 print "zhigh=${highz}" zhigh=54.6508410330021 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 54.645449102159333 hi units box fix lower all indent 10.0 plane z 0.72515089784066866 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) = 11.17 | 11.63 | 12.17 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 36617.368 130683.25 1.3130052 0.71975857 54.650841 35 3342.28 134474.42 1.2759882 -0.43793188 55.057714 Loop time of 1.82954 on 16 procs for 35 steps with 13126 atoms 98.7% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 205081.044546347 -147483.077021185 -147468.361704625 Force two-norm initial, final = 36617.368 3342.28 Force max component initial, final = 5282.2759 1295.1833 Final line search alpha, max atom move = 1.4124058e-05 0.018293245 Iterations, force evaluations = 35 221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69231 | 1.1386 | 1.49 | 24.0 | 62.23 Bond | 0.0060966 | 0.0075471 | 0.0089914 | 1.0 | 0.41 Neigh | 0.26146 | 0.26199 | 0.26272 | 0.1 | 14.32 Comm | 0.054385 | 0.40463 | 0.85338 | 40.3 | 22.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00049751 | 0.00064996 | 0.00098042 | 0.0 | 0.04 Other | | 0.01617 | | | 0.88 Nlocal: 820.375 ave 920 max 708 min Histogram: 2 2 3 0 1 0 1 0 2 5 Nghost: 6316.19 ave 7983 max 4674 min Histogram: 8 0 0 0 0 0 0 0 0 8 Neighs: 252385 ave 320862 max 147402 min Histogram: 4 0 0 0 0 3 1 1 3 4 Total # of neighbors = 4038160 Ave neighs/atom = 307.64589 Ave special neighs/atom = 1.9037026 Neighbor list builds = 33 Dangerous builds = 12 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=-0.437931882249489 print "zhigh=${highz}" zhigh=55.0577140415409 # 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 4018 = # of frozen angles find clusters CPU = 0.001 seconds variable zhigh equal "54.645449102159333 - elapsed * 0.000022748491" variable zlow equal "0.72515089784066866 + elapsed * 0.000022748491" 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 0.994311 0.922663 12054 2 97.0446 40.3531 4018 Per MPI rank memory allocation (min/avg/max) = 10.92 | 11.45 | 11.95 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 30415.99 134686.68 1.2739774 429.76556 37601.772 -193323.77 -155291.73 11666.518 0.7251509 54.645449 -0.51207712 55.071162 1000 1000 3101.5351 134370.1 1.2769789 305.98306 29845.675 -236020.12 -205949.97 8306.2888 0.74789939 54.622701 -0.024576455 55.428017 2000 2000 4211.9441 134437.07 1.2763427 303.16778 29319.513 -222511.15 -192920.58 8229.8645 0.77064788 54.599952 -0.048927375 55.431305 3000 3000 3051.1014 135378.73 1.2674649 304.85597 28864.925 -224640.41 -195538.9 8275.6923 0.79339637 54.577204 -0.24654868 55.622291 4000 4000 3197.0925 134457.69 1.276147 306.75844 28948.257 -224847.19 -195670.36 8327.3373 0.81614486 54.554455 0.036545132 55.525286 5000 5000 2846.1427 134421.36 1.2764919 303.2692 28793.595 -224465.5 -195412.94 8232.6176 0.83889335 54.531707 0.056263311 55.530012 6000 6000 2168.6068 134527 1.2754895 303.98852 28793.173 -228069.88 -199026.95 8252.1445 0.86164184 54.508958 0.041130005 55.558475 7000 7000 3759.6694 134119.13 1.2793684 305.4597 28891.789 -218964.15 -189847.01 8292.0813 0.88439033 54.48621 -0.058546131 55.290475 8000 8000 2473.6133 133911.41 1.281353 298.88205 28775.105 -225882.49 -196873.14 8113.5229 0.90713883 54.463461 -0.016362903 55.246933 9000 9000 3277.2615 133488.85 1.2854091 298.2 28797.884 -220003.7 -190970.91 8095.0079 0.92988732 54.440713 0.16520448 55.254117 10000 10000 3465.6966 133727.4 1.2831161 303.16602 28959.609 -221111.92 -191945.71 8229.8167 0.95263581 54.417964 0.15583565 55.343196 11000 11000 3499.1025 133178.63 1.2884033 305.58381 28733.774 -219453.62 -190512.45 8295.4506 0.9753843 54.395216 0.23724655 55.198136 12000 12000 3154.9316 133664.28 1.2837221 301.36962 28804.384 -222133.04 -193107.24 8181.0512 0.99813279 54.372467 0.16720809 55.328518 13000 13000 2488.3953 133590.41 1.2844319 299.24407 28580.318 -222621.69 -193801.41 8123.3504 1.0208813 54.349719 0.19462489 55.325452 14000 14000 2665.2978 133356.07 1.2866889 301.50198 28342.45 -220213.32 -191652.25 8184.6442 1.0436298 54.32697 0.18869316 55.222812 15000 15000 3061.8917 133120.78 1.2889632 299.95893 28654.453 -219827.24 -190964.88 8142.7564 1.0663783 54.304222 0.23302325 55.170039 16000 16000 2291.1501 133561.01 1.2847146 304.19622 28501.156 -223782.85 -195079.27 8257.7826 1.0891268 54.281473 0.12182803 55.240521 17000 17000 4042.2414 132978.02 1.2903469 304.08491 28730.757 -215735.29 -186774.2 8254.7612 1.1118752 54.258725 0.24703775 55.12514 18000 18000 3980.7574 133157.84 1.2886044 304.84569 28867.055 -215920.24 -186851.21 8275.4133 1.1346237 54.235976 0.29993693 55.252248 19000 19000 3426.9477 132821.46 1.2918679 305.4101 28749.049 -218104.73 -189131.2 8290.7349 1.1573722 54.213228 0.26800348 55.081494 20000 20000 3372.4784 132636.56 1.2936688 298.2 28695.326 -217754.57 -188830.21 8095.0079 1.1801207 54.190479 0.24177287 54.978959 21000 21000 2905.2613 132301.5 1.2969451 300.63983 28713.073 -220405.19 -191472.22 8161.24 1.2028692 54.167731 0.32572365 54.924634 22000 22000 3283.1672 132799.6 1.2920806 302.70004 28924.082 -220732.71 -191573.95 8217.1672 1.2256177 54.144982 0.21686196 55.021333 23000 23000 2795.5629 132449.36 1.2954973 301.43656 28628.388 -221171.58 -192310.57 8182.8683 1.2483662 54.122234 0.29768059 54.95761 24000 24000 4106.2626 132399.41 1.295986 307.26363 28723.065 -214236.08 -185287.94 8341.0514 1.2711147 54.099485 0.32941011 54.968729 25000 25000 3494.7716 132606.54 1.2939617 305.34314 28796.7 -218969.46 -189947.08 8288.9174 1.2938632 54.076737 0.344379 55.069176 26000 26000 1397.9788 132375.81 1.2962171 300.32263 28545.689 -229658.7 -200902.95 8152.6293 1.3166117 54.053988 0.41593844 55.045517 27000 27000 2993.2538 132746 1.2926023 301.64203 28578.905 -219878.54 -191064.07 8188.4461 1.3393602 54.03124 0.055081884 54.837432 28000 28000 5249.5361 131938.91 1.3005093 301.2443 28741.616 -208479.43 -179504.03 8177.6493 1.3621086 54.008491 0.36490255 54.81418 29000 29000 4454.1954 132307.15 1.2968897 305.27292 28775.117 -213948.1 -184936.29 8287.011 1.3848571 53.985743 0.2530749 54.854318 30000 30000 3612.948 132360.86 1.2963635 305.39837 28824.634 -218968.36 -189922.5 8290.4165 1.4076056 53.962994 0.32297249 54.946381 31000 31000 3888.5886 132279.1 1.2971647 301.50434 28617.29 -215869 -187053.24 8184.7082 1.4303541 53.940246 0.34505927 54.934726 32000 32000 4468.3761 131467.74 1.3051702 303.9346 28746.379 -214531.03 -185589.89 8250.6806 1.4531026 53.917497 0.6010189 54.855851 33000 33000 2882.1157 131853.95 1.3013473 302.43517 28569.037 -219918.1 -191129.35 8209.9767 1.4758511 53.894749 0.43040712 54.844621 34000 34000 4999.6863 131929.14 1.3006057 300.26668 28960.413 -211881.79 -182695.36 8151.1106 1.4985996 53.872 0.39994094 54.845183 35000 35000 6094.9351 131500.94 1.3048407 301.00638 28935.574 -206535.98 -177378.96 8171.1905 1.5213481 53.849252 0.46141389 54.729947 36000 36000 4334.6653 130889.29 1.3109383 304.84695 28618.864 -212072.51 -183238.7 8275.4477 1.5440966 53.826503 0.64191859 54.658032 37000 37000 4080.2578 131571.99 1.3041361 300.64003 28709.366 -214499.29 -185593.12 8161.2455 1.5668451 53.803755 0.57825617 54.876111 38000 38000 5546.8101 131383.2 1.30601 297.89477 28662.043 -205669.73 -176792.56 8086.7221 1.5895936 53.781006 0.57789352 54.797837 39000 39000 4487.9015 130868.6 1.3111456 301.50564 28702.854 -212299.85 -183374.08 8184.7435 1.612342 53.758258 0.71143473 54.719007 40000 40000 4669.0463 130955.47 1.3102758 302.34733 28867.414 -213302.32 -184214.94 8207.5922 1.6350905 53.735509 0.62960025 54.673026 41000 41000 5224.3334 130787.93 1.3119543 299.24965 28787.495 -209615.71 -180609.33 8123.502 1.657839 53.712761 0.66032645 54.63461 42000 42000 4127.9048 130724.85 1.3125873 302.63666 28752.803 -213969.01 -185002.07 8215.4465 1.6805875 53.690012 0.77204845 54.720299 43000 43000 4695.3506 130791.96 1.3119138 307.56879 28881.449 -213600.95 -184499.97 8349.3352 1.703336 53.667264 0.66134715 54.637295 44000 44000 5302.9138 130701.18 1.3128251 305.2456 28862.317 -209075.84 -180007.57 8286.2693 1.7260845 53.644515 0.69148185 54.629964 45000 45000 4405.7723 130406.95 1.3157871 302.59736 28843.731 -215105.45 -186046.15 8214.3798 1.748833 53.621767 0.77269143 54.589749 46000 46000 7524.6592 130603.71 1.3138048 303.82983 29110.005 -199173.62 -169845.73 8247.8367 1.7715815 53.599019 0.75757245 54.65583 47000 47000 5785.3824 130555.89 1.314286 301.60022 28988.827 -207804.92 -178615.22 8187.3112 1.79433 53.57627 0.88693089 54.765454 48000 48000 5206.0503 130352.26 1.3163391 298.2 28821.536 -210050.95 -181030.57 8095.0079 1.8170785 53.553522 0.86666471 54.661154 49000 49000 5465.5936 130303.88 1.3168279 303.11234 29180.442 -212026.07 -182631.52 8228.3595 1.839827 53.530773 0.73075862 54.505281 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969993 0.00269582 12054 2 103.7 0.204393 4018 50000 50000 6973.0195 130632.76 1.3135127 307.42253 29067.538 -201331.07 -172034.16 8345.365 1.8625754 53.508025 0.71864994 54.628895 51000 51000 4468.3934 129840.44 1.3215281 306.10575 29111.704 -216952.2 -187645.71 8309.6191 1.8853239 53.485276 0.96485594 54.548123 52000 52000 5362.679 130231.56 1.3175592 300.272 28941.423 -210496.84 -181344.26 8151.255 1.9080724 53.462528 0.84133106 54.586007 53000 53000 5281.5033 129767.73 1.3222686 300.96905 28959.437 -209695.7 -180533.47 8170.1772 1.9308209 53.439779 0.97243165 54.525691 54000 54000 4491.5224 129388.89 1.32614 302.70605 29016.036 -215247.5 -186036.8 8217.3301 1.9535694 53.417031 0.95422959 54.351148 55000 55000 3444.8234 129618.53 1.3237906 300.36187 28939.056 -221078.2 -191912.98 8153.6946 1.9763179 53.394282 0.90962878 54.401316 56000 56000 5996.5574 129314.22 1.3269058 300.60929 29026.811 -207985.45 -178748.92 8160.411 1.9990664 53.371534 0.96223638 54.328339 57000 57000 6467.0193 129709.83 1.3228587 304.14244 29075.852 -205700.11 -176394.43 8256.3229 2.0218149 53.348785 0.81974501 54.349113 58000 58000 5725.8937 129445.79 1.3255571 302.58442 28784.721 -207297.46 -178299.43 8214.0285 2.0445634 53.326037 1.0521687 54.47257 59000 59000 6483.0719 129831.1 1.3216231 302.11128 28836.7 -203137.79 -174093.63 8201.1845 2.0673119 53.303288 0.87732329 54.456736 60000 60000 4641.0037 128765.48 1.3325604 307.74771 29046.264 -215246.97 -185978.34 8354.1924 2.0900604 53.28054 1.087217 54.226865 61000 61000 8335.8218 129733.5 1.3226174 302.32121 29093.907 -194829.54 -165528.35 8206.8833 2.1128088 53.257791 0.94086375 54.479997 62000 62000 6751.2922 128780.8 1.3324019 301.36491 29155.681 -203700.45 -174337.98 8180.9234 2.1355573 53.235043 1.1279029 54.273871 63000 63000 6069.208 128961.23 1.3305377 300.62216 29168.926 -208833.55 -179446.52 8160.7605 2.1583058 53.212294 1.237752 54.458183 64000 64000 7357.757 129728.05 1.3226729 304.87197 29133.049 -200880.13 -171540.02 8276.1267 2.1810543 53.189546 0.8369592 54.373846 65000 65000 5047.8252 129247.75 1.3275881 305.10107 29149.732 -213917.07 -184556.98 8282.3459 2.2038028 53.166797 0.94699479 54.285669 66000 66000 7771.7234 129554.31 1.3244468 301.21209 29413.944 -200884.8 -171255.47 8176.7747 2.2265513 53.144049 0.75730788 54.222493 67000 67000 7733.8167 129073.08 1.3293848 302.61577 29105.655 -200302.18 -170998.93 8214.8795 2.2492998 53.1213 1.1543344 54.420923 68000 68000 8082.5339 128706.17 1.3331745 303.07164 29134.9 -197389.54 -168049.42 8227.2546 2.2720483 53.098552 1.0454972 54.160668 69000 69000 7693.2387 128567.8 1.3346093 300.63532 29333.924 -201313.78 -171788.26 8161.1176 2.2947968 53.075803 0.97251834 54.030585 70000 70000 7487.0103 127631.98 1.3443949 304.93721 29214.303 -201864.01 -172453.09 8277.8978 2.3175453 53.053055 1.3130835 53.984951 71000 71000 8538.9336 127644.66 1.3442614 299.36256 29324.69 -197481.2 -167945.35 8126.567 2.3402938 53.030306 1.3539747 54.031074 72000 72000 6803.9402 127997.06 1.3405604 303.99336 29203.792 -206976.36 -177559.57 8252.2759 2.3630422 53.007558 1.2935728 54.116103 73000 73000 7138.5551 127664.71 1.3440502 303.11914 29329.598 -205246.84 -175680.46 8228.5441 2.3857907 52.984809 1.3563835 54.041759 74000 74000 7614.5427 128091.01 1.3395771 302.2768 29325.284 -201228.74 -171687.1 8205.6776 2.4085392 52.962061 1.2065057 54.067807 75000 75000 9299.8178 127203.85 1.3489198 305.15329 29337.485 -193847.82 -164283.79 8283.7636 2.4312877 52.939312 1.4107715 53.905956 76000 76000 8384.2112 127634.67 1.3443665 301.63469 29416.006 -200424.71 -170776.27 8188.2468 2.4540362 52.916564 1.253807 53.926787 77000 77000 10176.193 127523.48 1.3455387 305.43441 29654.43 -191205.15 -161359.24 8291.3948 2.4767847 52.893815 1.2475087 53.874602 78000 78000 9712.4215 127269.46 1.3482243 304.7196 29686.299 -195097.48 -165199.15 8271.9905 2.4995332 52.871067 1.317986 53.840248 79000 79000 10241.022 127077.36 1.3502624 304.36147 29448.919 -189863.26 -160196.26 8262.2687 2.5222817 52.848318 1.3145828 53.757567 80000 80000 7529.9606 126872.74 1.3524401 301.77002 29364.547 -203676.18 -174056.86 8191.9205 2.5450302 52.82557 1.4671039 53.825646 81000 81000 11132.896 127190.97 1.3490563 300.21686 29568.02 -185580.82 -155786.75 8149.758 2.5677787 52.802821 1.3388423 53.828714 82000 82000 9522.6243 127223.41 1.3487124 303.9532 29949.581 -198314.84 -168143.92 8251.1856 2.5905272 52.780073 1.3711936 53.874449 83000 83000 7061.4435 126480.41 1.3566353 301.92603 29644.197 -210658.23 -180797.88 8196.1557 2.6132757 52.757324 1.5622666 53.758898 84000 84000 9519.8125 127490.98 1.3458818 302.15789 29828.035 -196853.53 -166830.06 8202.4497 2.6360241 52.734576 1.3382155 53.951895 85000 85000 8234.4808 126519.71 1.3562138 303.73787 29970.767 -205086.35 -174865.11 8245.3401 2.6587726 52.711827 1.4219609 53.634812 86000 86000 9970.1943 126597.95 1.3553757 296.93653 30042.669 -196914.39 -166641.25 8060.7096 2.6815211 52.689079 1.5177026 53.76284 87000 87000 9466.5945 125945.42 1.362398 299.58573 29991.543 -200004.98 -169783.5 8132.6254 2.7042696 52.66633 1.6510859 53.626934 88000 88000 9468.9258 125881.95 1.3630849 304.47941 30029.856 -198740.73 -168501.7 8265.4702 2.7270181 52.643582 1.7022019 53.651859 89000 89000 10271.415 125429.06 1.3680066 299.17817 30046.144 -195273.21 -165014.26 8121.5616 2.7497666 52.620833 1.8393994 53.602156 90000 90000 10193.028 125675.24 1.3653269 302.47337 30192.79 -197813.7 -167419.05 8211.0138 2.7725151 52.598085 1.703448 53.567797 91000 91000 9849.5441 125653.42 1.365564 303.41189 29907.679 -197680.27 -167532.76 8236.4911 2.7952636 52.575336 1.7179387 53.573282 92000 92000 9846.1313 125422.89 1.3680739 305.23885 30082.73 -198567.07 -168272.54 8286.0862 2.8180121 52.552588 1.7046031 53.464811 93000 93000 10726.017 125315.67 1.3692445 304.24809 30133.143 -196002.1 -165661.2 8259.1908 2.8407606 52.529839 1.8343848 53.550344 94000 94000 10975.099 125293.42 1.3694876 302.99548 30168.203 -194283.68 -163898.97 8225.1872 2.8635091 52.507091 1.8532786 53.560057 95000 95000 11561.744 125308.51 1.3693226 302.41552 30006.191 -188896.02 -158690.55 8209.4434 2.8862575 52.484342 1.7487981 53.461805 96000 96000 10774.242 124716.86 1.3758186 302.49414 30017.056 -193931.24 -163725.95 8211.5777 2.909006 52.461594 1.9581612 53.427003 97000 97000 12713.439 124838.46 1.3744785 303.47997 30191.261 -185337.22 -154915.58 8238.3392 2.9317545 52.438845 1.920812 53.439837 98000 98000 11385.953 125064.63 1.3719929 301.76089 30193.932 -191917.57 -161498.27 8191.6726 2.954503 52.416097 1.9214736 53.533832 99000 99000 11735.413 124790.33 1.3750087 302.48465 30166.399 -189722.16 -159335.31 8211.32 2.9772515 52.393348 1.9641014 53.46326 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969988 0.00350806 12054 2 103.7 0.314468 4018 100000 100000 12235.611 124516.84 1.3780287 302.72747 30210.309 -188759.35 -158311.22 8217.9117 3 52.3706 2.0012447 53.387541 Loop time of 511.804 on 16 procs for 100000 steps with 13126 atoms Performance: 16.881 ns/day, 1.422 hours/ns, 195.387 timesteps/s 99.0% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.13 | 351.34 | 428.57 | 312.8 | 68.65 Bond | 0.068672 | 0.29649 | 0.46429 | 16.7 | 0.06 Neigh | 37.972 | 38.061 | 38.209 | 1.1 | 7.44 Comm | 20.452 | 96.457 | 199.09 | 580.7 | 18.85 Output | 0.0094243 | 0.00958 | 0.010971 | 0.4 | 0.00 Modify | 18.273 | 20.913 | 23.361 | 39.1 | 4.09 Other | | 4.724 | | | 0.92 Nlocal: 820.375 ave 848 max 780 min Histogram: 2 0 0 1 3 2 2 1 2 3 Nghost: 6323.38 ave 7698 max 4908 min Histogram: 8 0 0 0 0 0 0 0 0 8 Neighs: 249760 ave 287895 max 173899 min Histogram: 3 1 0 0 0 0 0 3 5 4 Total # of neighbors = 3996166 Ave neighs/atom = 304.44659 Ave special neighs/atom = 1.9037026 Neighbor list builds = 5024 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 36 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 12.47 | 13.03 | 13.5 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 4042.457 124372.15 1.3796318 30210.309 -158311.16 2.0111748 53.33776 50 240.34348 124372.15 1.3796318 29756.422 -176367.9 2.0111748 53.33776 100 225.61583 124372.15 1.3796318 29791.173 -177487.14 2.0111748 53.33776 150 205.92861 124372.15 1.3796318 29796.928 -180676.91 2.0111748 53.33776 200 205.48313 124372.15 1.3796318 29798.189 -179005.42 2.0111748 53.33776 250 208.00435 124372.15 1.3796318 29799.15 -180269.63 2.0111748 53.33776 300 201.134 124372.15 1.3796318 29799.334 -178289.28 2.0111748 53.33776 350 201.12187 124372.15 1.3796318 29799.668 -179400.6 2.0111748 53.33776 400 203.43154 124372.15 1.3796318 29799.889 -180902.42 2.0111748 53.33776 450 195.48378 124372.15 1.3796318 29799.895 -180125.56 2.0111748 53.33776 500 207.7098 124372.15 1.3796318 29799.823 -177662.81 2.0111748 53.33776 550 207.16484 124372.15 1.3796318 29799.935 -179523.18 2.0111748 53.33776 600 200.41596 124372.15 1.3796318 29799.8 -179368.72 2.0111748 53.33776 650 210.6316 124372.15 1.3796318 29800.015 -180735.26 2.0111748 53.33776 700 198.27992 124372.15 1.3796318 29800 -179894.35 2.0111748 53.33776 750 201.63676 124372.15 1.3796318 29800.066 -181792.76 2.0111748 53.33776 800 199.02705 124372.15 1.3796318 29800.124 -182623.73 2.0111748 53.33776 850 204.00944 124372.15 1.3796318 29799.94 -179560.87 2.0111748 53.33776 900 208.71133 124372.15 1.3796318 29799.994 -180770.58 2.0111748 53.33776 950 196.84338 124372.15 1.3796318 29799.96 -178620.03 2.0111748 53.33776 1000 201.56872 124372.15 1.3796318 29799.872 -177180.88 2.0111748 53.33776 1050 209.75264 124372.15 1.3796318 29799.926 -177513.28 2.0111748 53.33776 1100 205.23073 124372.15 1.3796318 29799.917 -179080.42 2.0111748 53.33776 1150 206.57335 124372.15 1.3796318 29800.009 -180115.01 2.0111748 53.33776 1200 206.88449 124372.15 1.3796318 29799.913 -179374.94 2.0111748 53.33776 1250 205.53147 124372.15 1.3796318 29799.998 -178985.37 2.0111748 53.33776 1300 207.01185 124372.15 1.3796318 29800.026 -181507.91 2.0111748 53.33776 1350 202.24549 124372.15 1.3796318 29799.9 -179168.5 2.0111748 53.33776 1400 196.00784 124372.15 1.3796318 29799.959 -179696.29 2.0111748 53.33776 1450 198.56839 124372.15 1.3796318 29799.926 -178788.5 2.0111748 53.33776 1500 202.1525 124372.15 1.3796318 29799.976 -179956.39 2.0111748 53.33776 1550 202.4107 124372.15 1.3796318 29800.043 -181091.44 2.0111748 53.33776 1600 198.51597 124372.15 1.3796318 29799.986 -178798.55 2.0111748 53.33776 1650 202.87332 124372.15 1.3796318 29799.887 -179791.35 2.0111748 53.33776 1700 202.96736 124372.15 1.3796318 29799.97 -181214.57 2.0111748 53.33776 1750 198.6295 124372.15 1.3796318 29799.979 -178677.99 2.0111748 53.33776 1800 199.00891 124372.15 1.3796318 29800.044 -180449.32 2.0111748 53.33776 1850 201.65536 124372.15 1.3796318 29799.956 -179680.72 2.0111748 53.33776 1900 204.88401 124372.15 1.3796318 29799.87 -178638.27 2.0111748 53.33776 1950 205.30342 124372.15 1.3796318 29799.924 -179249.24 2.0111748 53.33776 2000 205.26201 124372.15 1.3796318 29799.981 -180684.21 2.0111748 53.33776 2050 199.07483 124372.15 1.3796318 29799.927 -177575.38 2.0111748 53.33776 2100 205.85225 124372.15 1.3796318 29800.018 -181017.13 2.0111748 53.33776 2150 198.75241 124372.15 1.3796318 29800.082 -180946.63 2.0111748 53.33776 2200 197.00526 124372.15 1.3796318 29799.929 -178905.14 2.0111748 53.33776 2250 207.18053 124372.15 1.3796318 29799.989 -180264.35 2.0111748 53.33776 2300 204.98584 124372.15 1.3796318 29800.026 -180340.64 2.0111748 53.33776 2350 207.71559 124372.15 1.3796318 29799.946 -178585.33 2.0111748 53.33776 2400 206.4535 124372.15 1.3796318 29800.14 -181847.68 2.0111748 53.33776 2450 197.54861 124372.15 1.3796318 29799.974 -179067.63 2.0111748 53.33776 2500 194.85086 124372.15 1.3796318 29799.94 -180312.87 2.0111748 53.33776 2550 197.53757 124372.15 1.3796318 29800.04 -180732.88 2.0111748 53.33776 2600 204.69287 124372.15 1.3796318 29799.901 -178724.16 2.0111748 53.33776 2650 199.70534 124372.15 1.3796318 29799.965 -178905.22 2.0111748 53.33776 2700 208.49398 124372.15 1.3796318 29799.96 -178248.6 2.0111748 53.33776 2750 204.80094 124372.15 1.3796318 29799.951 -177729.73 2.0111748 53.33776 2800 206.99263 124372.15 1.3796318 29799.837 -177306.36 2.0111748 53.33776 2850 207.13984 124372.15 1.3796318 29800.051 -180860.09 2.0111748 53.33776 2900 205.81343 124372.15 1.3796318 29799.942 -179224.51 2.0111748 53.33776 2950 199.96249 124372.15 1.3796318 29799.913 -179439.14 2.0111748 53.33776 3000 197.55402 124372.15 1.3796318 29799.985 -180787.24 2.0111748 53.33776 3050 213.48017 124372.15 1.3796318 29799.906 -179785.21 2.0111748 53.33776 3100 200.42054 124372.15 1.3796318 29800.03 -180191.67 2.0111748 53.33776 3150 196.60545 124372.15 1.3796318 29799.994 -179846.38 2.0111748 53.33776 3200 201.25211 124372.15 1.3796318 29799.921 -179150.38 2.0111748 53.33776 3250 201.44817 124372.15 1.3796318 29799.954 -179343.66 2.0111748 53.33776 3300 200.16019 124372.15 1.3796318 29800.035 -180048.96 2.0111748 53.33776 3350 199.50984 124372.15 1.3796318 29799.979 -179041.69 2.0111748 53.33776 3400 202.46405 124372.15 1.3796318 29799.84 -177130.67 2.0111748 53.33776 3450 202.88471 124372.15 1.3796318 29799.909 -179918.09 2.0111748 53.33776 3500 201.78751 124372.15 1.3796318 29799.919 -179536.11 2.0111748 53.33776 3550 203.04238 124372.15 1.3796318 29800.024 -181388.52 2.0111748 53.33776 3600 200.1716 124372.15 1.3796318 29799.941 -179112.08 2.0111748 53.33776 3650 202.82203 124372.15 1.3796318 29799.881 -178462.84 2.0111748 53.33776 3700 201.10853 124372.15 1.3796318 29799.974 -178655.06 2.0111748 53.33776 3750 207.88814 124372.15 1.3796318 29799.944 -178560.63 2.0111748 53.33776 3800 206.69355 124372.15 1.3796318 29799.979 -180170.4 2.0111748 53.33776 3850 197.37658 124372.15 1.3796318 29799.868 -177836.15 2.0111748 53.33776 3900 212.11953 124372.15 1.3796318 29799.988 -181246.08 2.0111748 53.33776 3950 212.84941 124372.15 1.3796318 29800.002 -181171.86 2.0111748 53.33776 4000 199.76428 124372.15 1.3796318 29799.811 -178050.21 2.0111748 53.33776 4050 197.5474 124372.15 1.3796318 29800.088 -180261.63 2.0111748 53.33776 4100 200.75436 124372.15 1.3796318 29800.031 -180013.33 2.0111748 53.33776 4150 203.99833 124372.15 1.3796318 29800.001 -179988.22 2.0111748 53.33776 4200 197.25069 124372.15 1.3796318 29799.907 -177216.26 2.0111748 53.33776 4250 203.38549 124372.15 1.3796318 29800.029 -181371.48 2.0111748 53.33776 4300 204.60075 124372.15 1.3796318 29800.031 -181295.29 2.0111748 53.33776 4350 206.70584 124372.15 1.3796318 29800.077 -179821.84 2.0111748 53.33776 4400 200.50334 124372.15 1.3796318 29799.995 -180757.49 2.0111748 53.33776 4450 199.91721 124372.15 1.3796318 29799.964 -181793 2.0111748 53.33776 4500 203.64651 124372.15 1.3796318 29799.979 -180819.68 2.0111748 53.33776 4550 211.05031 124372.15 1.3796318 29800.061 -182196.9 2.0111748 53.33776 4600 213.42983 124372.15 1.3796318 29799.968 -178522.52 2.0111748 53.33776 4650 198.32634 124372.15 1.3796318 29799.937 -178502.57 2.0111748 53.33776 4700 196.99117 124372.15 1.3796318 29799.988 -179530.89 2.0111748 53.33776 4750 211.85381 124372.15 1.3796318 29800.011 -179668.53 2.0111748 53.33776 4800 211.09868 124372.15 1.3796318 29800.027 -180705.02 2.0111748 53.33776 4850 201.18667 124372.15 1.3796318 29799.964 -180328.31 2.0111748 53.33776 4900 204.92901 124372.15 1.3796318 29799.931 -179009.59 2.0111748 53.33776 4950 197.79939 124372.15 1.3796318 29799.994 -179322.71 2.0111748 53.33776 5000 202.7505 124372.15 1.3796318 29799.872 -179070.98 2.0111748 53.33776 Loop time of 36.4439 on 16 procs for 5000 steps with 13126 atoms 99.1% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -158311.161345562 -177647.91820854 -179070.9778204 Force two-norm initial, final = 4042.457 202.7505 Force max component initial, final = 94.182872 32.430977 Final line search alpha, max atom move = 8.1706476e-16 2.6498208e-14 Iterations, force evaluations = 5000 5822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.617 | 29.177 | 34.715 | 81.8 | 80.06 Bond | 0.17634 | 0.19911 | 0.21675 | 2.6 | 0.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1086 | 6.6531 | 15.232 | 171.4 | 18.26 Output | 0.0062009 | 0.0062745 | 0.0069916 | 0.2 | 0.02 Modify | 0.017529 | 0.025607 | 0.035986 | 4.4 | 0.07 Other | | 0.3823 | | | 1.05 Nlocal: 820.375 ave 851 max 780 min Histogram: 2 0 0 2 2 2 2 2 3 1 Nghost: 6321.75 ave 7689 max 4921 min Histogram: 8 0 0 0 0 0 0 0 0 8 Neighs: 249761 ave 286932 max 174779 min Histogram: 3 1 0 0 0 0 0 3 4 5 Total # of neighbors = 3996182 Ave neighs/atom = 304.44781 Ave special neighs/atom = 1.9037026 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix upperW unfix lowerW print "AFTER MINIMIZE WITH WALL..." AFTER MINIMIZE WITH WALL... print "zlow=${lowz}" zlow=2.01117480291655 print "zhigh=${highz}" zhigh=53.3377598254282 Total wall time: 0:09:10