#------------------------------------------------------------------------------- # 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 -0.049013958533102198 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=0.919754075266898 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=65.0802460076669 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 = 14 14 12 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) = 9.808 | 10 | 10.41 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 231602.73 389681.49 0.93457577 0 54446.969 9856.1582 0 0 541619.98 -7692.0266 0 0 598231.08 0 Loop time of 6.5e-06 on 32 procs for 0 steps with 27300 atoms 120.7% 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 | | 6.5e-06 | | |100.00 Nlocal: 853.125 ave 918 max 798 min Histogram: 3 3 3 4 5 5 2 4 0 3 Nghost: 4748.78 ave 4923 max 4562 min Histogram: 4 0 2 3 3 6 7 4 2 1 Neighs: 186670 ave 221347 max 154743 min Histogram: 2 5 4 3 4 2 4 2 3 3 Total # of neighbors = 5973431 Ave neighs/atom = 218.807 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0 print "BEFORE MINIMIZE WITH VARIABLE INDENTER" BEFORE MINIMIZE WITH VARIABLE INDENTER print "zlow=${lowz}" zlow=0.919754075266898 print "zhigh=${highz}" zhigh=65.0802460076669 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 65.073830615286909 hi units box fix lower all indent 10.0 plane z 0.92616938471309773 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) = 10.93 | 11.13 | 11.53 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 118842.3 389681.49 0.93457577 0.91975408 65.080246 50 4694.2147 391558.6 0.93009549 0.78471082 65.254265 55 8591.639 391544.79 0.93012829 0.76967485 65.236955 Loop time of 2.926 on 32 procs for 55 steps with 27300 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 598231.080468656 -383566.792862869 -385268.703612759 Force two-norm initial, final = 118842.3 8591.639 Force max component initial, final = 17068.268 4175.0095 Final line search alpha, max atom move = 1.2583922e-05 0.052537993 Iterations, force evaluations = 55 455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6745 | 2.0058 | 2.3524 | 13.0 | 68.55 Bond | 0.016632 | 0.018657 | 0.021627 | 0.8 | 0.64 Neigh | 0.4126 | 0.4135 | 0.41464 | 0.1 | 14.13 Comm | 0.11443 | 0.44127 | 0.76042 | 27.4 | 15.08 Output | 7.7474e-05 | 7.8438e-05 | 8.5697e-05 | 0.0 | 0.00 Modify | 0.0013329 | 0.0021616 | 0.0038269 | 2.0 | 0.07 Other | | 0.04457 | | | 1.52 Nlocal: 853.125 ave 918 max 795 min Histogram: 2 3 4 6 2 7 1 3 1 3 Nghost: 4753.22 ave 4908 max 4557 min Histogram: 1 3 1 3 4 2 6 9 2 1 Neighs: 186579 ave 221019 max 155016 min Histogram: 3 3 3 5 4 3 3 3 2 3 Total # of neighbors = 5970543 Ave neighs/atom = 218.70121 Ave special neighs/atom = 1.892967 Neighbor list builds = 64 Dangerous builds = 23 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=0.769674851309637 print "zhigh=${highz}" zhigh=65.2369552274345 # 2. Fixed Indenter Stage with NVT dynamics to compress initial cell #------------------------------------------------------------------- reset_timestep 0 velocity all create 298.15 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 8303 = # of frozen angles find clusters CPU = 0.001 seconds variable zhigh equal "65.073830615286909 - elapsed * 0.000020738306" variable zlow equal "0.92616938471309773 + elapsed * 0.000020738306" 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 20 298.15 298.15 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 0.989481 0.83466 24909 2 97.6187 31.7933 8303 Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.9 | 11.28 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 -1780.8855 391546.39 0.93012449 428.46899 47516.195 -444880.87 -396196.08 24261.4 0.92616938 65.073831 0.77012032 65.237664 1000 1000 -1836.8321 393210.51 0.92618807 306.44976 55035.751 -464529.73 -408803.55 17352.248 0.94690769 65.053092 0.98155887 65.723099 2000 2000 -2651.4399 393283.98 0.92601503 305.82445 55320.038 -479097.43 -423082.5 17316.841 0.967646 65.032354 0.55046564 65.304103 3000 3000 -2320.442 389720.84 0.93448141 305.39819 55346.26 -472377.11 -416358.89 17292.704 0.9883843 65.011616 0.97248756 65.139459 4000 4000 -2289.3416 390617.97 0.93233521 307.44714 55837.603 -474862.86 -418364.54 17408.723 1.0091226 64.990877 1.0452295 65.35991 5000 5000 -2584.2306 388187.33 0.93817303 305.09038 55776.944 -480279.1 -423780.82 17275.275 1.0298609 64.970139 1.0006457 64.915126 6000 6000 -2363.0127 388204.65 0.93813118 304.08459 55688.332 -477171.38 -420803.89 17218.324 1.0505992 64.949401 0.9519607 64.869292 7000 7000 -1758.7073 390608.46 0.93235789 303.22307 55883.245 -467852.2 -411282.84 17169.542 1.0713375 64.928662 0.86873607 65.181852 8000 8000 -2226.5465 384649.3 0.94680239 306.13022 55703.886 -472841.42 -416505.21 17334.154 1.0920758 64.907924 1.4822045 64.814154 9000 9000 -2320.5217 389294.27 0.93550538 302.26457 55726.276 -476160.96 -419795.57 17115.268 1.1128141 64.887186 0.99600766 65.092744 10000 10000 -2729.1544 387158.52 0.94066606 304.82026 55890.221 -483028.37 -426480.49 17259.98 1.1335524 64.866448 1.136861 64.88195 11000 11000 -1872.8771 388039.62 0.93853014 305.82051 56117.512 -468642.25 -411856.75 17316.618 1.1542908 64.845709 0.85145691 64.741617 12000 12000 -2982.62 382785.01 0.95141366 301.00393 55998.973 -487202.66 -430518.32 17043.886 1.1750291 64.824971 1.6791986 64.704194 13000 13000 -1977.9959 385961.31 0.94358391 301.72816 55994.715 -470727.29 -414079.59 17084.895 1.1957674 64.804233 1.2154314 64.763401 14000 14000 -2541.6383 385339.36 0.94510688 303.66723 55979.496 -478287.11 -421701.16 17194.692 1.2165057 64.783494 1.1704128 64.615979 15000 15000 -1722.3122 385575.04 0.9445292 304.62236 56735.116 -473717.52 -416348.39 17248.774 1.237244 64.762756 1.1345405 64.618911 16000 16000 -2022.8008 385950.08 0.94361136 303.11763 56249.952 -474102.06 -417277.53 17163.571 1.2579823 64.742018 0.96921084 64.515331 17000 17000 -2655.9519 383307.82 0.95011597 301.96666 56358.285 -485427.1 -428434.67 17098.399 1.2787206 64.721279 1.3847389 64.495815 18000 18000 -2525.5439 385135.76 0.9456065 303.69542 56568.469 -486656.47 -429422.36 17196.288 1.2994589 64.700541 1.1509741 64.563018 19000 19000 -2590.171 386514.04 0.94223455 304.15415 56062.604 -482172.09 -425474.69 17222.263 1.3201972 64.679803 1.1766325 64.815608 20000 20000 -2309.7352 384705.6 0.94666384 301.40055 55960.699 -477154.17 -420551.69 17066.344 1.3409355 64.659064 1.2538604 64.595079 21000 21000 -2042.8072 388012.77 0.93859509 306.00455 56341.117 -475647.65 -418654.25 17327.038 1.3616738 64.638326 1.0332613 64.919001 22000 22000 -2134.3935 384967.32 0.94602026 304.23409 56147.175 -473822.05 -417036.87 17226.789 1.3824121 64.617588 1.0754198 64.45973 23000 23000 -1426.0146 385227.32 0.94538177 306.48579 56020.835 -462300.33 -405631.5 17354.288 1.4031504 64.59685 0.94579844 64.372917 24000 24000 -2049.8676 384301.62 0.94765899 301.44978 56180.341 -473039.68 -416256.13 17069.132 1.4238887 64.576111 1.1289327 64.403636 25000 25000 -3032.8922 383237.43 0.95029048 306.17861 56260.661 -492080.19 -435205.35 17336.895 1.444627 64.555373 1.1923058 64.291792 26000 26000 -2819.2021 382875.71 0.95118826 303.80496 56333.141 -487216.71 -430292.2 17202.49 1.4653653 64.534635 1.3333406 64.37327 27000 27000 -1746.6209 382279.13 0.95267267 303.13309 56633.417 -472772.34 -415516.18 17164.447 1.4861036 64.513896 1.5567945 64.498499 28000 28000 -1997.9146 382990.39 0.95090345 304.2568 56390.029 -474872.94 -417803.95 17228.075 1.506842 64.493158 1.1948431 64.253655 29000 29000 -2575.9476 383138.15 0.95053673 305.86629 56155.991 -482616.71 -425826.31 17319.21 1.5275803 64.47242 1.5793669 64.662507 30000 30000 -2061.471 385225.78 0.94538554 303.49026 55839.456 -471398.19 -414931 17184.671 1.5483186 64.451681 1.1009883 64.527854 31000 31000 -2276.8674 386001.54 0.94348557 303.77961 56726.6 -482796.05 -425420.55 17201.055 1.5690569 64.430943 0.96385414 64.518447 32000 32000 -2778.1848 384106.19 0.94814115 304.00843 56319.482 -487963.99 -431017.78 17214.011 1.5897952 64.410205 1.443857 64.686383 33000 33000 -2610.5377 380874.15 0.95618692 301.74272 56233.688 -483994.73 -427088.11 17085.719 1.6105335 64.389467 1.5580029 64.268379 34000 34000 -2483.0723 380223.01 0.95782441 302.81352 56219.31 -481231.66 -424403.44 17146.352 1.6312718 64.368728 1.8498092 64.452976 35000 35000 -2222.2568 384368.56 0.94749394 305.43386 55859.668 -474167.37 -417704.75 17294.724 1.6520101 64.34799 1.1586256 64.444351 36000 36000 -2999.806 380663.21 0.95671679 306.35211 56286.663 -489423.79 -432493.13 17346.719 1.6727484 64.327252 1.6119641 64.287608 37000 37000 -2298.8668 383225.68 0.95031963 300.65228 56386.122 -479380.93 -422356.91 17023.975 1.6934867 64.306513 1.4424001 64.539951 38000 38000 -2216.3807 382375.23 0.95243325 304.59617 56147.992 -475492.48 -418734.3 17247.291 1.714225 64.285775 1.4601622 64.417688 39000 39000 -2262.6127 380810.08 0.9563478 304.21596 56294.064 -477556.25 -420640.1 17225.763 1.7349633 64.265037 1.4904239 64.190251 40000 40000 -1590.2753 383536.54 0.94954937 302.51661 56342.609 -465992.81 -409022.56 17129.54 1.7557016 64.244298 1.5365167 64.685251 41000 41000 -2913.4598 383432.71 0.94980651 303.73166 56051.036 -487023.92 -430298.22 17198.34 1.7764399 64.22356 1.5116918 64.643331 42000 42000 -2870.6055 383857.02 0.9487566 307.10339 56216.061 -487822.88 -430939.59 17389.259 1.7971782 64.202822 1.5718546 64.773356 43000 43000 -2324.5995 383259.97 0.95023459 304.12036 56196.976 -477680.06 -420853.25 17220.35 1.8179165 64.182083 1.5456169 64.648814 44000 44000 -3026.0373 382521.76 0.95206841 303.16766 56206.469 -490231.71 -433385.87 17166.404 1.8386548 64.161345 1.5315903 64.513243 45000 45000 -1964.6084 379984.7 0.95842512 304.24797 56159.784 -471177.81 -414382.02 17227.575 1.8593932 64.140607 1.8842416 64.44817 46000 46000 -2617.3891 381301.65 0.95511489 305.38719 56631.178 -484903.18 -427655.61 17292.082 1.8801315 64.119869 1.6673069 64.44807 47000 47000 -2813.2196 379665.03 0.9592321 301.97421 56136.998 -483641.56 -426923.37 17098.827 1.9008698 64.09913 1.8110998 64.322395 48000 48000 -2209.3509 380336.13 0.95753954 304.29434 56399.406 -477561.49 -420577.79 17230.201 1.9216081 64.078392 1.6845418 64.306333 49000 49000 -2996.2165 379099.19 0.96066383 304.75718 56597.808 -492679.76 -435437.23 17256.408 1.9423464 64.057654 1.8664402 64.284572 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 0.000172756 24909 2 103.7 0.0138836 8303 50000 50000 -2558.7417 379465.58 0.95973627 303.57302 55955.608 -479030.5 -422452.13 17189.357 1.9630847 64.036915 1.9180878 64.396545 51000 51000 -2313.8838 378108.71 0.96318034 304.30055 56437.161 -478927.11 -421849.6 17230.552 1.983823 64.016177 1.8623278 64.117379 52000 52000 -2737.8006 378648.04 0.96180845 299.17498 56381.413 -484743.57 -427733.96 16940.325 2.0045613 63.995439 2.0797663 64.423616 53000 53000 -2081.9418 379685.03 0.95918156 302.1855 56297.457 -472336.21 -415440.7 17110.791 2.0252996 63.9747 1.7794007 64.29399 54000 54000 -2220.3199 381451.95 0.95473855 305.80567 56003.327 -474068.46 -417387.85 17315.777 2.0460379 63.953962 1.8076683 64.613178 55000 55000 -2198.6161 382434.98 0.95228444 302.93721 56010.338 -472483.3 -415859.27 17153.355 2.0667762 63.933224 1.643722 64.611086 56000 56000 -1237.8232 381072.53 0.95568915 301.99987 56165.284 -460541.47 -403726.78 17100.28 2.0875145 63.912485 1.6935397 64.436578 57000 57000 -2630.543 378466.97 0.9622686 306.54848 56092.074 -480333.19 -423681.79 17357.838 2.1082528 63.891747 2.0204365 64.334474 58000 58000 -2494.8069 380912.92 0.95608959 306.80063 56414.356 -481841.41 -424825.34 17372.116 2.1289911 63.871009 1.6896525 64.406413 59000 59000 -2593.92 378929.77 0.96109335 306.53076 56318.186 -484042.1 -427105.4 17356.835 2.1497294 63.850271 1.6777591 64.067996 60000 60000 -3091.6388 376560.72 0.96713986 303.92009 55766.845 -485989.75 -429622.76 17209.009 2.1704677 63.829532 1.879767 63.879943 61000 61000 -2360.3759 376037.25 0.96848619 306.87362 56093.057 -477540.9 -420798.45 17376.249 2.1912061 63.808794 1.9353853 63.849372 62000 62000 -2401.0586 377955.93 0.96356971 305.22355 56578.762 -479853.95 -422652.08 17282.816 2.2119444 63.788056 1.881431 64.111325 63000 63000 -2752.3505 379064.85 0.96075087 303.71362 56247.284 -484454.58 -427595.33 17197.318 2.2326827 63.767317 1.808202 64.220679 64000 64000 -2237.3435 379950.48 0.95851143 300.99025 56229.266 -475858.78 -419056.31 17043.112 2.253421 63.746579 1.5710739 64.129369 65000 65000 -2560.6016 376641.04 0.96693362 300.61906 56174.18 -479447.39 -422700.36 17022.094 2.2741593 63.725841 1.9046864 63.918086 66000 66000 -2201.7785 377358.24 0.96509587 304.28226 56463.306 -477127.92 -420061.12 17229.517 2.2948976 63.705102 1.8081025 63.939589 67000 67000 -2086.3041 377235.1 0.96541091 305.89883 56153.421 -471840.47 -415099.63 17321.053 2.3156359 63.684364 2.0189418 64.130153 68000 68000 -1819.1283 378009.16 0.96343402 305.41598 55965.498 -467226.44 -410702.13 17293.712 2.3363742 63.663626 1.8858241 64.124483 69000 69000 -1992.03 377746.62 0.96410363 302.68982 56975.518 -479129.67 -421547.87 17139.347 2.3571125 63.642888 1.8638093 64.059241 70000 70000 -2399.6489 378133.73 0.96311663 300.85287 56469.059 -480814.3 -423754.1 17035.333 2.3778508 63.622149 1.8745547 64.133724 71000 71000 -3090.5801 377176.99 0.96555965 304.51003 56441.621 -491768.59 -434711.74 17242.414 2.3985891 63.601411 1.8894499 63.991094 72000 72000 -3079.9607 377204.98 0.965488 305.39427 56449.413 -493672.06 -436606.34 17292.483 2.4193274 63.580673 2.0543982 64.16065 73000 73000 -2535.5868 377490.12 0.9647587 301.56755 56133.595 -480683.13 -423934.26 17075.801 2.4400657 63.559934 1.7964834 63.949684 74000 74000 -2739.7191 376348.35 0.96768561 305.78557 56167.675 -486491.78 -429692.91 17314.639 2.460804 63.539196 2.0613193 64.026528 75000 75000 -3314.0074 378453.32 0.96230332 301.82054 56072.384 -494726.99 -438059.34 17090.126 2.4815423 63.518458 1.8350819 64.146871 76000 76000 -2743.6959 377725.6 0.96415727 303.23938 56126.787 -483438.36 -426703.57 17170.465 2.5022806 63.497719 1.9122045 64.104176 77000 77000 -3134.5175 375843.07 0.96898655 297.29076 56133.139 -488933.16 -432218 16833.634 2.5230189 63.476981 2.2420346 64.124051 78000 78000 -2058.8522 376572.72 0.96710903 307.55535 56370.664 -473682.06 -416751.1 17414.851 2.5437573 63.456243 2.0409328 64.043085 79000 79000 -2799.0702 377080.49 0.96580675 302.85777 56299.07 -486699.61 -429789.11 17148.857 2.5644956 63.435504 1.8783778 63.964133 80000 80000 -2524.068 375455.58 0.96998659 304.11007 56080.175 -481866.7 -425182.83 17219.767 2.5852339 63.414766 2.029476 63.847693 81000 81000 -2537.0305 375327.65 0.97031722 302.32365 56031.649 -479649.74 -422979.37 17118.613 2.6059722 63.394028 2.1376519 63.934805 82000 82000 -1711.456 376031.59 0.96850077 307.13948 56202.209 -468347.71 -411542.2 17391.302 2.6267105 63.37329 2.0444869 63.957542 83000 83000 -2444.0253 372968.46 0.97645491 304.16641 56062.861 -478764.38 -422101.69 17222.957 2.6474488 63.352551 2.4799875 63.888703 84000 84000 -2361.6405 374566.4 0.97228924 305.55683 56335.781 -478918.95 -422004.82 17301.688 2.6681871 63.331813 2.164759 63.836574 85000 85000 -1557.2567 375242.83 0.97053654 304.12233 56297.692 -466112.35 -409201.79 17220.461 2.6889254 63.311075 2.0649786 63.848166 86000 86000 -1837.732 373936 0.97392839 298.15 56490.304 -471703.18 -414626.02 16882.287 2.7096637 63.290336 2.1109277 63.678946 87000 87000 -2364.0055 374339.44 0.97287874 304.64339 56208.858 -480084.03 -423254.78 17249.965 2.730402 63.269598 2.2126333 63.847078 88000 88000 -2166.8248 375430.2 0.97005218 304.10392 55993.692 -473910.81 -417336.82 17219.419 2.7511403 63.24886 2.0947293 63.908766 89000 89000 -2799.9329 374304.06 0.97297069 303.81662 56267.369 -488039.15 -431127.53 17203.151 2.7718786 63.228121 2.1434497 63.77207 90000 90000 -2527.1193 375115.79 0.97086525 305.83744 56160.924 -480469.26 -423748.94 17317.577 2.7926169 63.207383 2.0309245 63.793194 91000 91000 -2211.5504 373779.84 0.97433527 303.96266 56009.053 -474774.25 -418167.76 17211.42 2.8133552 63.186645 2.1244872 63.666795 92000 92000 -1869.1298 375851.24 0.9689655 304.18394 56343.037 -471230.59 -414315.19 17223.949 2.8340935 63.165906 2.0354878 63.918848 93000 93000 -2282.9697 374245.73 0.97312235 305.3584 56405.103 -478798.49 -421774.44 17290.452 2.8548318 63.145168 2.2024042 63.82142 94000 94000 -3050.0401 373604.39 0.97479284 300.71795 56092.689 -487348.66 -430653.2 17027.693 2.8755701 63.12443 2.2172933 63.730713 95000 95000 -2138.66 372112.16 0.97870192 305.36629 55710.594 -470134.13 -413835.42 17290.898 2.8963085 63.103692 2.3740904 63.641817 96000 96000 -2290.9711 374403.01 0.97271357 303.43339 56303.775 -479797.44 -422912.07 17181.451 2.9170468 63.082953 2.2353033 63.880215 97000 97000 -2356.5851 372762.9 0.97699337 301.31143 56074.749 -476775.41 -420095.39 17061.298 2.9377851 63.062215 2.3707631 63.745633 98000 98000 -1630.8237 373948.82 0.97389499 306.34217 56284.548 -468111.35 -411234.53 17346.156 2.9585234 63.041477 2.3168307 63.886961 99000 99000 -2598.8872 372275.36 0.97827287 303.88374 56061.239 -480781.16 -424127.72 17206.951 2.9792617 63.020738 2.3227053 63.617302 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 0.00136133 24909 2 103.7 0.188392 8303 100000 100000 -1980.4357 372339.72 0.97810376 304.60479 56169.08 -472100.67 -415333.54 17247.78 3 63 2.3552277 63.660422 Loop time of 480.669 on 32 procs for 100000 steps with 27300 atoms Performance: 17.975 ns/day, 1.335 hours/ns, 208.043 timesteps/s 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.48 | 327.73 | 382.9 | 177.9 | 68.18 Bond | 0.082162 | 0.34375 | 0.57922 | 23.3 | 0.07 Neigh | 37.216 | 37.285 | 37.366 | 0.8 | 7.76 Comm | 27.301 | 76.538 | 128.42 | 369.4 | 15.92 Output | 0.012013 | 0.012153 | 0.013825 | 0.3 | 0.00 Modify | 23.271 | 32.519 | 48.186 | 107.0 | 6.77 Other | | 6.237 | | | 1.30 Nlocal: 853.125 ave 908 max 802 min Histogram: 3 3 4 3 3 5 4 3 1 3 Nghost: 4904.25 ave 5026 max 4774 min Histogram: 3 0 3 5 3 5 6 3 1 3 Neighs: 202995 ave 244741 max 167974 min Histogram: 4 5 4 2 1 3 5 4 3 1 Total # of neighbors = 6495827 Ave neighs/atom = 237.94238 Ave special neighs/atom = 1.892967 Neighbor list builds = 5457 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 66.0 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) = 12.34 | 12.65 | 12.93 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 5532.9107 372339.72 0.97810376 56169.08 -415333.54 2.3552277 63.660422 50 363.09479 372339.72 0.97810376 56906.182 -414863.09 2.3552277 63.660422 100 318.32332 372339.72 0.97810376 56988.417 -409777.67 2.3552277 63.660422 150 308.56396 372339.72 0.97810376 57007.623 -414080.39 2.3552277 63.660422 200 311.21326 372339.72 0.97810376 57011.432 -411680.79 2.3552277 63.660422 250 306.02799 372339.72 0.97810376 57013.491 -412815.92 2.3552277 63.660422 300 310.53639 372339.72 0.97810376 57014.562 -412952.42 2.3552277 63.660422 350 315.86125 372339.72 0.97810376 57015.288 -413841.76 2.3552277 63.660422 400 305.52908 372339.72 0.97810376 57015.758 -414150.88 2.3552277 63.660422 450 311.98991 372339.72 0.97810376 57015.769 -414331.52 2.3552277 63.660422 500 306.89925 372339.72 0.97810376 57015.983 -411819.43 2.3552277 63.660422 550 303.07293 372339.72 0.97810376 57016.079 -414355.51 2.3552277 63.660422 600 318.47218 372339.72 0.97810376 57016.106 -416551.43 2.3552277 63.660422 650 303.08613 372339.72 0.97810376 57016.268 -414579.75 2.3552277 63.660422 700 315.9166 372339.72 0.97810376 57016.077 -412569.36 2.3552277 63.660422 750 297.16383 372339.72 0.97810376 57016.234 -415362.71 2.3552277 63.660422 800 308.59417 372339.72 0.97810376 57016.234 -415175.32 2.3552277 63.660422 850 311.61863 372339.72 0.97810376 57016.31 -413242.1 2.3552277 63.660422 900 308.45198 372339.72 0.97810376 57016.112 -413392.53 2.3552277 63.660422 950 313.37523 372339.72 0.97810376 57016.17 -413691.54 2.3552277 63.660422 1000 308.99945 372339.72 0.97810376 57016.273 -414312.97 2.3552277 63.660422 1050 303.26319 372339.72 0.97810376 57016.051 -411822.73 2.3552277 63.660422 1100 310.12721 372339.72 0.97810376 57016.233 -410653.45 2.3552277 63.660422 1150 314.35362 372339.72 0.97810376 57016.224 -415349.37 2.3552277 63.660422 1200 311.86795 372339.72 0.97810376 57016.42 -416436.56 2.3552277 63.660422 1250 307.6006 372339.72 0.97810376 57016.189 -413797.1 2.3552277 63.660422 1300 300.77987 372339.72 0.97810376 57016.352 -415974.95 2.3552277 63.660422 1350 310.3695 372339.72 0.97810376 57016.37 -415943.74 2.3552277 63.660422 1400 306.00262 372339.72 0.97810376 57016.212 -413863.89 2.3552277 63.660422 1450 308.78902 372339.72 0.97810376 57016.218 -414386.88 2.3552277 63.660422 1500 306.58149 372339.72 0.97810376 57016.405 -416048.09 2.3552277 63.660422 1550 308.73118 372339.72 0.97810376 57016.148 -410055.33 2.3552277 63.660422 1600 302.33442 372339.72 0.97810376 57016.18 -411567.21 2.3552277 63.660422 1650 312.4477 372339.72 0.97810376 57016.254 -412272.31 2.3552277 63.660422 1700 303.83007 372339.72 0.97810376 57016.297 -416032.16 2.3552277 63.660422 1750 305.30956 372339.72 0.97810376 57016.24 -415748.42 2.3552277 63.660422 1800 309.23517 372339.72 0.97810376 57016.277 -414587.81 2.3552277 63.660422 1850 311.36077 372339.72 0.97810376 57016.216 -412262.18 2.3552277 63.660422 1900 306.04446 372339.72 0.97810376 57016.184 -413478.32 2.3552277 63.660422 1950 303.69259 372339.72 0.97810376 57016.303 -413685.4 2.3552277 63.660422 2000 305.38821 372339.72 0.97810376 57016.369 -413752.14 2.3552277 63.660422 2050 301.72117 372339.72 0.97810376 57016.21 -410951.52 2.3552277 63.660422 2100 305.38899 372339.72 0.97810376 57016.232 -414901.74 2.3552277 63.660422 2150 306.18467 372339.72 0.97810376 57016.306 -414486.69 2.3552277 63.660422 2200 306.95646 372339.72 0.97810376 57016.11 -412437.78 2.3552277 63.660422 2250 312.10529 372339.72 0.97810376 57016.32 -415691.79 2.3552277 63.660422 2300 307.907 372339.72 0.97810376 57016.163 -410091.84 2.3552277 63.660422 2350 305.56764 372339.72 0.97810376 57016.239 -414418.94 2.3552277 63.660422 2400 309.10937 372339.72 0.97810376 57016.301 -415808.49 2.3552277 63.660422 2450 301.44358 372339.72 0.97810376 57016.167 -412455.22 2.3552277 63.660422 2500 296.91676 372339.72 0.97810376 57016.189 -412250.09 2.3552277 63.660422 2550 319.76326 372339.72 0.97810376 57016.361 -417028.37 2.3552277 63.660422 2600 296.71077 372339.72 0.97810376 57016.315 -413220.1 2.3552277 63.660422 2650 303.14641 372339.72 0.97810376 57016.233 -412824.11 2.3552277 63.660422 2700 314.9703 372339.72 0.97810376 57016.276 -414268.8 2.3552277 63.660422 2750 316.60824 372339.72 0.97810376 57016.274 -413242.92 2.3552277 63.660422 2800 309.93396 372339.72 0.97810376 57016.305 -415827.53 2.3552277 63.660422 2850 304.52123 372339.72 0.97810376 57016.096 -412263.21 2.3552277 63.660422 2900 307.01368 372339.72 0.97810376 57016.328 -413324.89 2.3552277 63.660422 2950 307.87288 372339.72 0.97810376 57016.056 -415278.89 2.3552277 63.660422 3000 312.6513 372339.72 0.97810376 57016.1 -411953.12 2.3552277 63.660422 3050 309.07593 372339.72 0.97810376 57016.24 -413903.26 2.3552277 63.660422 3100 320.04918 372339.72 0.97810376 57016.313 -414382.41 2.3552277 63.660422 3150 304.79828 372339.72 0.97810376 57016.28 -414230.79 2.3552277 63.660422 3200 308.43822 372339.72 0.97810376 57016.263 -413531.55 2.3552277 63.660422 3250 307.72879 372339.72 0.97810376 57016.212 -415351.53 2.3552277 63.660422 3300 308.29827 372339.72 0.97810376 57016.159 -411044.11 2.3552277 63.660422 3350 313.75295 372339.72 0.97810376 57016.311 -412474.52 2.3552277 63.660422 3400 306.6949 372339.72 0.97810376 57016.304 -412985.89 2.3552277 63.660422 3450 305.9141 372339.72 0.97810376 57016.188 -411750.72 2.3552277 63.660422 3500 302.91022 372339.72 0.97810376 57016.229 -414359.84 2.3552277 63.660422 3550 300.56953 372339.72 0.97810376 57016.35 -412479.89 2.3552277 63.660422 3600 314.9043 372339.72 0.97810376 57016.373 -414057.37 2.3552277 63.660422 3650 315.12382 372339.72 0.97810376 57016.307 -414187.53 2.3552277 63.660422 3700 312.10652 372339.72 0.97810376 57016.397 -415524.21 2.3552277 63.660422 3750 297.28703 372339.72 0.97810376 57016.311 -414049.58 2.3552277 63.660422 3800 304.39439 372339.72 0.97810376 57015.964 -407016.06 2.3552277 63.660422 3850 312.79727 372339.72 0.97810376 57016.151 -411627.43 2.3552277 63.660422 3900 301.57605 372339.72 0.97810376 57016.349 -414344.3 2.3552277 63.660422 3950 298.53885 372339.72 0.97810376 57016.233 -414378.94 2.3552277 63.660422 4000 310.18082 372339.72 0.97810376 57016.243 -413885.49 2.3552277 63.660422 4050 301.86271 372339.72 0.97810376 57016.273 -412092.8 2.3552277 63.660422 4100 307.12492 372339.72 0.97810376 57016.314 -414885.79 2.3552277 63.660422 4150 310.67354 372339.72 0.97810376 57016.24 -413896.4 2.3552277 63.660422 4200 303.13156 372339.72 0.97810376 57016.246 -413006.51 2.3552277 63.660422 4250 305.4818 372339.72 0.97810376 57016.124 -412206.22 2.3552277 63.660422 4300 310.32336 372339.72 0.97810376 57016.223 -413125.69 2.3552277 63.660422 4350 307.46102 372339.72 0.97810376 57016.182 -412920.27 2.3552277 63.660422 4400 304.74173 372339.72 0.97810376 57016.185 -414823.67 2.3552277 63.660422 4450 309.71899 372339.72 0.97810376 57016.362 -413386.58 2.3552277 63.660422 4500 305.90445 372339.72 0.97810376 57016.259 -411857.37 2.3552277 63.660422 4550 302.73987 372339.72 0.97810376 57016.245 -413145.99 2.3552277 63.660422 4600 304.70328 372339.72 0.97810376 57016.386 -414728.16 2.3552277 63.660422 4650 307.44331 372339.72 0.97810376 57016.034 -411711.73 2.3552277 63.660422 4700 309.50967 372339.72 0.97810376 57016.159 -412023.92 2.3552277 63.660422 4750 319.38886 372339.72 0.97810376 57016.206 -411111.24 2.3552277 63.660422 4800 302.51906 372339.72 0.97810376 57016.064 -412251.42 2.3552277 63.660422 4850 306.07617 372339.72 0.97810376 57016.25 -414276.57 2.3552277 63.660422 4900 317.29647 372339.72 0.97810376 57016.156 -412761.59 2.3552277 63.660422 4950 308.41114 372339.72 0.97810376 57016.134 -412634.59 2.3552277 63.660422 5000 307.82076 372339.72 0.97810376 57016.477 -416445.96 2.3552277 63.660422 Loop time of 32.8053 on 32 procs for 5000 steps with 27300 atoms 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -415333.540167954 -415067.979026062 -416445.956359998 Force two-norm initial, final = 5532.9107 307.82076 Force max component initial, final = 102.96741 28.263954 Final line search alpha, max atom move = 1.1241577e-15 3.1773142e-14 Iterations, force evaluations = 5000 5517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.726 | 26.119 | 31.026 | 51.8 | 79.62 Bond | 0.20093 | 0.22254 | 0.24134 | 1.8 | 0.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.046 | 5.5226 | 9.7823 | 113.1 | 16.83 Output | 0.0086325 | 0.0086989 | 0.0095478 | 0.2 | 0.03 Modify | 0.020457 | 0.027712 | 0.044498 | 5.1 | 0.08 Other | | 0.9046 | | | 2.76 Nlocal: 853.125 ave 908 max 802 min Histogram: 3 3 4 3 3 5 4 3 1 3 Nghost: 4904.25 ave 5026 max 4774 min Histogram: 3 0 3 5 3 5 6 3 1 3 Neighs: 202995 ave 244741 max 167974 min Histogram: 4 5 4 2 1 3 5 4 3 1 Total # of neighbors = 6495827 Ave neighs/atom = 237.94238 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix upperW unfix lowerW print "AFTER MINIMIZE WITH WALL..." AFTER MINIMIZE WITH WALL... print "zlow=${lowz}" zlow=2.35522774284587 print "zhigh=${highz}" zhigh=63.660422291213 Total wall time: 0:08:36