#------------------------------------------------------------------------------- # 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 0.1668697978083884 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=1.68086548360839 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=81.3579401120084 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 14 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) = 9.403 | 9.513 | 9.995 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 -5368.8421 184193.61 0.93156207 0 26163.322 4734.5383 0 0 55657.635 -14976.975 0 0 71578.521 0 Loop time of 9.68053e-06 on 32 procs for 0 steps with 13126 atoms 88.5% 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 | | 9.681e-06 | | |100.00 Nlocal: 410.188 ave 453 max 371 min Histogram: 2 3 1 4 9 6 1 3 1 2 Nghost: 4012.66 ave 4832 max 3241 min Histogram: 16 0 0 0 0 0 0 0 2 14 Neighs: 89987.2 ave 107364 max 69477 min Histogram: 1 3 3 4 1 6 3 6 2 3 Total # of neighbors = 2879592 Ave neighs/atom = 219.38077 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=${lowz}" zlow=1.68086548360839 print "zhigh=${highz}" zhigh=81.3579401120084 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 81.349973685673902 hi units box fix lower all indent 10.0 plane z 1.6888315706260981 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) = 10.53 | 10.64 | 11.12 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 17341.731 184193.61 0.93156207 1.6808655 81.35794 36 6192.1058 184293.98 0.93105475 1.6524702 81.37296 Loop time of 0.809211 on 32 procs for 36 steps with 13126 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 71578.5206105154 -148159.764027421 -148090.067915339 Force two-norm initial, final = 17341.731 6192.1058 Force max component initial, final = 2263.2586 3179.0508 Final line search alpha, max atom move = 9.8985085e-06 0.031467861 Iterations, force evaluations = 36 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45118 | 0.5751 | 0.67885 | 8.0 | 71.07 Bond | 0.0046419 | 0.0052011 | 0.0057286 | 0.4 | 0.64 Neigh | 0.054675 | 0.054932 | 0.055356 | 0.1 | 6.79 Comm | 0.058114 | 0.15153 | 0.27331 | 14.3 | 18.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00039028 | 0.00045785 | 0.00082955 | 0.0 | 0.06 Other | | 0.02198 | | | 2.72 Nlocal: 410.188 ave 454 max 373 min Histogram: 4 2 0 5 7 6 4 1 2 1 Nghost: 4012.12 ave 4829 max 3235 min Histogram: 16 0 0 0 0 0 0 0 2 14 Neighs: 89958 ave 107192 max 69152 min Histogram: 1 4 2 4 1 4 5 5 4 2 Total # of neighbors = 2878656 Ave neighs/atom = 219.30946 Ave special neighs/atom = 1.9037026 Neighbor list builds = 17 Dangerous builds = 3 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=1.65247021152656 print "zhigh=${highz}" zhigh=81.3729598106941 # 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 "81.349973685673902 - elapsed * 0.000013111684" variable zlow equal "1.6888315706260981 + elapsed * 0.000013111684" 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 0.987248 0.982578 12054 2 97.8365 34.7733 4018 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.44 | 10.87 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 -630.45614 184297.99 0.93103448 429.76556 19505.056 -173092.55 -153256.56 11666.518 1.6888316 81.349974 1.6558132 81.378039 1000 1000 -2667.6504 186679.24 0.91915836 301.55135 22651.24 -190559.87 -167620.95 8185.9844 1.7019433 81.336862 1.3056598 82.057948 2000 2000 -2014.0901 183332.27 0.9359388 305.75478 23096.934 -190290.3 -166916.01 8300.0919 1.7150549 81.32375 2.0013135 81.305794 3000 3000 -1823.6301 180946.8 0.94827755 304.36914 23039.35 -188356.95 -165040.83 8262.4769 1.7281666 81.310639 2.2977292 80.57032 4000 4000 -2293.7623 180758.14 0.94926724 305.7643 23099.911 -192187.23 -168802.06 8300.3501 1.7412783 81.297527 2.6449102 80.835896 5000 5000 -2480.2508 180816.86 0.94895899 303.81169 23021.031 -193219.8 -169909.26 8247.3443 1.75439 81.284415 2.1430614 80.359445 6000 6000 -2132.163 181076.08 0.9476005 305.8212 23109.041 -190859.4 -167450.84 8301.8949 1.7675017 81.271304 2.2275194 80.556035 7000 7000 -2942.7936 180290.98 0.95172692 304.03242 23366.444 -199646.71 -175981.75 8253.3363 1.7806134 81.258192 2.1204156 80.109321 8000 8000 -1134.6585 180959.44 0.94821129 297.68892 23556.462 -185882.63 -162040.49 8081.1339 1.793725 81.24508 2.1738145 80.451875 9000 9000 -1968.183 180067.29 0.95290924 307.68672 23380.389 -191362.05 -167682.92 8352.5366 1.8068367 81.231969 2.3383284 80.230469 10000 10000 -1723.4477 180825.71 0.94891254 299.39412 23570.924 -192288.69 -168446.93 8127.4237 1.8199484 81.218857 2.4997912 80.720004 11000 11000 -1716.769 183768.22 0.93371846 302.19966 23642.323 -193209.99 -169282.7 8203.5837 1.8330601 81.205745 1.4779865 80.97105 12000 12000 -2748.3787 180430 0.95099363 307.62451 23407.481 -198756.12 -175074.63 8350.848 1.8461718 81.192633 1.9639779 80.013019 13000 13000 -2152.326 179977.56 0.9533843 299.82375 23596.253 -196135.59 -172253.83 8139.0867 1.8592835 81.179522 2.5746313 80.427959 14000 14000 -2323.0246 182514.58 0.94013191 306.09391 23504.533 -196484.99 -172681.42 8309.298 1.8723951 81.16641 1.5694834 80.520257 15000 15000 -2746.5196 182591.99 0.93973334 306.66241 23406.437 -198701.14 -175012.45 8324.7304 1.8855068 81.153298 1.6758485 80.660107 16000 16000 -1321.5385 180620.18 0.94999232 301.78833 23532.659 -188690.89 -164863.36 8192.4177 1.8986185 81.140187 2.0648434 80.19615 17000 17000 -3191.7905 182077.12 0.94239068 299.43097 23358.026 -201521.18 -177882 8128.424 1.9117302 81.127075 1.5051039 80.266644 18000 18000 -2063.6354 180805.4 0.9490191 304.13718 23646.413 -194708.11 -170764.69 8256.1799 1.9248419 81.113963 1.7514896 79.962919 19000 19000 -1959.8405 182427.8 0.94057915 300.33626 23411.518 -191856.36 -168150.58 8152.9993 1.9379536 81.100852 2.0977105 81.010943 20000 20000 -3004.5333 181875.84 0.9434336 300.62361 23611.812 -202769.89 -178868.58 8160.7999 1.9510653 81.08774 2.0430226 80.717495 21000 21000 -2188.2767 182120.19 0.94216782 303.39977 23668.174 -196610.36 -172675.57 8236.1621 1.9641769 81.074628 2.1548732 80.935043 22000 22000 -2237.0239 183198.31 0.93662315 298.68021 23471.998 -196138.93 -172353.36 8108.0437 1.9772886 81.061517 1.8281169 81.074653 23000 23000 -1672.9032 181860.91 0.94351109 305.54364 23505.695 -190906.81 -167100.33 8294.3602 1.9904003 81.048405 2.0431781 80.711189 24000 24000 -2098.7023 180347.63 0.95142801 302.16499 23480.553 -194913.86 -171141.48 8202.6424 2.003512 81.035293 1.930257 79.943664 25000 25000 -2311.8405 183109.47 0.93707761 305.0533 23547.594 -197586.78 -173758.54 8281.0492 2.0166237 81.022182 1.9484947 81.156598 26000 26000 -2850.1872 181831 0.94366625 302.9373 23374.283 -199478.44 -175810.67 8223.6078 2.0297354 81.00907 2.0877618 80.742838 27000 27000 -2870.3697 182441.24 0.94050985 305.06421 23635.898 -201803.1 -177829.77 8281.3454 2.042847 80.995958 2.0073634 80.92641 28000 28000 -1721.605 180407.01 0.95111482 302.72448 23617.557 -193940.12 -170041.68 8217.8306 2.0559587 80.982847 2.1997049 80.238801 29000 29000 -2730.1328 182807.83 0.93862383 299.24333 23612.542 -199681.89 -175765.61 8123.3303 2.0690704 80.969735 1.9291967 81.006819 30000 30000 -1725.7787 180692.65 0.94961128 303.10821 23615.224 -191788.25 -167899.25 8228.2472 2.0821821 80.956623 1.8567659 80.019423 31000 31000 -2488.9122 181203.14 0.94693602 302.16502 23336.752 -196855.2 -173256.53 8202.6434 2.0952938 80.943511 2.7167274 81.100208 32000 32000 -3401.0285 179393.33 0.95648919 304.10721 23560.336 -205228.49 -181383.23 8255.3666 2.1084055 80.9304 1.8819598 79.482566 33000 33000 -2757.3105 179553.86 0.95563403 300.62813 23500.745 -199812.54 -176031.79 8160.9224 2.1215171 80.917288 2.0112243 79.681272 34000 34000 -2840.621 180704.53 0.94954887 303.82929 23393.709 -198868.04 -175218.28 8247.8221 2.1346288 80.904176 1.8584999 80.026294 35000 35000 -1612.0365 179023.33 0.95846605 305.54271 23548.836 -190756.92 -166955.73 8294.335 2.1477405 80.891065 1.9294923 79.370045 36000 36000 -2198.8178 179641.53 0.9551677 295.09252 23669.264 -195856.97 -171882.38 8010.6515 2.1608522 80.877953 2.110064 79.818032 37000 37000 -1407.0441 179713.27 0.95478639 303.89524 23477.644 -188488.27 -164724.04 8249.6122 2.1739639 80.864841 2.3991365 80.138138 38000 38000 -2483.4896 176384.45 0.9728056 303.72623 23663.074 -198382.4 -174430.91 8245.0242 2.1870756 80.85173 3.4010124 79.70006 39000 39000 -2412.0648 179659.41 0.95507264 300.16272 23655.297 -197765.47 -173835.17 8148.2885 2.2001872 80.838618 2.1928504 79.908552 40000 40000 -2096.2494 180240.33 0.95199436 304.78219 23689.444 -195747.16 -171761.55 8273.6896 2.2132989 80.825506 2.0046325 79.971628 41000 41000 -3285.6368 180499.57 0.9506271 302.37843 23514.478 -204021.58 -180219.49 8208.4366 2.2264106 80.812395 1.9806286 80.059763 42000 42000 -1525.9267 180272.29 0.95182561 302.59065 23551.339 -189826.82 -165971.23 8214.1976 2.2395223 80.799283 1.9578238 79.938643 43000 43000 -2498.644 178849.11 0.95939969 305.11614 23639.057 -199711.2 -175786.89 8282.7552 2.252634 80.786171 2.3369911 79.702182 44000 44000 -2201.2265 179851.79 0.95405099 301.83792 23596.005 -195436.87 -171576.48 8193.7638 2.2657457 80.77306 2.1124758 79.9114 45000 45000 -3392.7173 180005.28 0.95323752 303.0559 23637.708 -204949.93 -181066.94 8226.8272 2.2788574 80.759948 2.3163271 80.181643 46000 46000 -1130.9291 179261.88 0.9571906 302.25669 23784.086 -189873.52 -165802.79 8205.1316 2.291969 80.746836 2.2388625 79.782604 47000 47000 -1882.8398 179235.49 0.95733153 301.78816 23473.816 -192166.59 -168427.27 8192.4131 2.3050807 80.733725 2.1421229 79.674449 48000 48000 -1721.9792 179956.46 0.95349611 305.04721 23525.249 -192423.09 -168610.9 8280.8839 2.3181924 80.720613 2.0987897 79.942989 49000 49000 -2487.8998 178271.86 0.96250626 301.50792 23314.168 -194795.41 -171206.24 8184.8055 2.3313041 80.707501 2.8384931 79.953982 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.2304e-06 12054 2 103.7 9.45566e-05 4018 50000 50000 -2512.7677 176802.88 0.97050333 302.88028 23541.141 -197744.81 -173921.83 8222.0599 2.3444158 80.694389 3.0524513 79.532499 51000 51000 -2758.9914 178858.19 0.959351 307.45754 23509.254 -199176.02 -175379.8 8346.3153 2.3575275 80.681278 2.2762798 79.645398 52000 52000 -1017.6395 177940.28 0.96429985 305.27645 23437.101 -185980.91 -162259.28 8287.107 2.3706391 80.668166 2.8492177 79.821272 53000 53000 -1391.1675 179627.75 0.95524097 306.14959 23587.643 -190346.18 -166472.97 8310.8093 2.3837508 80.655054 2.3932929 80.0953 54000 54000 -2011.5816 180091.34 0.95278197 299.90785 23342.626 -193153.17 -169523.63 8141.3697 2.3968625 80.641943 2.1914308 80.093976 55000 55000 -2607.9518 177836.76 0.96486116 302.16897 23580.336 -198140.68 -174279.83 8202.7505 2.4099742 80.628831 3.1222938 80.04957 56000 56000 -1766.0894 181312.29 0.94636597 304.69698 23367.138 -191319.29 -167678.16 8271.3764 2.4230859 80.615719 2.1776262 80.608322 57000 57000 -2559.7689 180632.42 0.94992795 306.91276 23239.529 -196463.1 -172917.18 8331.5265 2.4361976 80.602608 2.6124185 80.749019 58000 58000 -2481.7878 178986.78 0.95866176 301.46017 23398.122 -196947.65 -173278.47 8183.5091 2.4493092 80.589496 2.742934 80.167678 59000 59000 -2441.0491 180317.07 0.95158926 298.8824 23199.66 -194638.59 -171165.52 8113.5325 2.4624209 80.576384 2.6584439 80.658632 60000 60000 -2281.6782 180707.95 0.94953091 305.27642 23303.463 -194112.97 -170519.22 8287.1061 2.4755326 80.563273 2.9418253 81.111098 61000 61000 -1444.5908 178935.29 0.95893762 305.44498 23326.647 -187898.06 -164311.47 8291.682 2.4886443 80.550161 2.5483606 79.950831 62000 62000 -2122.713 177432.57 0.9670591 302.97156 23515.152 -195051.27 -171229.11 8224.5379 2.501756 80.537049 3.0045334 79.756968 63000 63000 -2255.9367 178188.69 0.96295554 304.97274 23541.422 -196155.7 -172347.05 8278.8623 2.5148677 80.523938 2.7277526 79.807262 64000 64000 -1380.548 178632.04 0.96056553 302.15307 23775.26 -192562.3 -168482.52 8202.3189 2.5279793 80.510826 2.8008598 80.072153 65000 65000 -2751.959 179613.57 0.95531639 302.15254 23649.213 -201478.06 -177563.2 8202.3046 2.541091 80.497714 2.3512757 80.047148 66000 66000 -2123.2174 176777.86 0.97064068 302.194 23336.162 -192336.17 -168738.8 8203.4301 2.5542027 80.484603 3.4962876 79.965513 67000 67000 -2584.6671 178315.25 0.96227207 306.93948 23582.523 -198930.87 -175064.75 8332.2518 2.5673144 80.471491 2.712218 79.846474 68000 68000 -3170.03 177608.73 0.96609994 301.16265 23489.545 -202977.39 -179223.99 8175.4326 2.5804261 80.458379 2.9715393 79.800175 69000 69000 -1362.1671 178364.41 0.96200687 298.2 23793.039 -191008.2 -166928.5 8095.0079 2.5935378 80.445267 2.8906946 80.046215 70000 70000 -2190.9343 177955.85 0.96421546 303.30645 23663.098 -197032.34 -173080.14 8233.6288 2.6066495 80.432156 2.6479547 79.626746 71000 71000 -1524.8662 178722.69 0.96007834 301.94496 23686.325 -191408.85 -167447.94 8196.6696 2.6197611 80.419044 2.6381855 79.94869 72000 72000 -2037.3695 178538.89 0.96106668 304.52442 23713.296 -196156.18 -172161.36 8266.692 2.6328728 80.405932 2.7460241 79.977024 73000 73000 -2240.3605 176461.56 0.97238052 307.98868 23559.346 -196604.69 -172775.72 8360.7338 2.6459845 80.392821 3.6379101 79.970312 74000 74000 -2031.6615 178399.34 0.9618185 303.14378 23637.293 -195458.86 -171549.64 8229.2129 2.6590962 80.379709 2.9054777 80.076109 75000 75000 -1336.7822 177931.17 0.96434919 299.5763 23821.196 -192049.95 -167962.09 8132.3692 2.6722079 80.366597 3.0026461 79.970763 76000 76000 -1691.1345 178253.33 0.96260631 296.04119 23898.591 -195215.16 -171044.75 8036.4044 2.6853196 80.353486 3.0627687 80.170242 77000 77000 -2445.7998 177403.17 0.96721937 303.92727 23587.401 -198469.02 -174615.68 8250.4818 2.6984312 80.340374 2.9699939 79.709711 78000 78000 -1723.9019 178475.95 0.96140565 299.80553 23464.343 -191782.45 -168061.92 8138.592 2.7115429 80.327262 2.9473309 80.151101 79000 79000 -1666.311 177834.27 0.96487467 302.48733 23455.475 -191112.65 -167362.28 8211.3928 2.7246546 80.314151 3.0334622 79.959661 80000 80000 -2387.725 178926.94 0.95898239 301.29258 23588.311 -198527.08 -174652.38 8178.9598 2.7377663 80.301039 2.6560138 80.054871 81000 81000 -758.74572 177603.39 0.96612901 302.61187 23552.777 -185112.94 -161239.29 8214.7736 2.750878 80.287927 3.4006264 80.226951 82000 82000 -2595.9741 178418.76 0.96171377 303.73031 23426.915 -198179.51 -174477.36 8245.135 2.7639897 80.274816 2.8316657 80.0107 83000 83000 -2498.6987 178315.37 0.96227141 300.55671 23440.691 -196900.78 -173182.85 8158.9837 2.7771013 80.261704 2.7011529 79.835462 84000 84000 -2684.6042 177579.22 0.96626047 301.38018 23367.165 -198469.96 -174808.71 8181.3378 2.790213 80.248592 3.1108639 79.926736 85000 85000 -1608.4388 177541.99 0.96646311 305.51435 23308.672 -189652.72 -166029.41 8293.5649 2.8033247 80.235481 3.1044759 79.904242 86000 86000 -3155.7655 179334.47 0.95680311 303.13743 23273.824 -199652.7 -176061.05 8229.0406 2.8164364 80.222369 2.8894089 80.464555 87000 87000 -1841.2112 177926.51 0.96437447 304.13443 23520.986 -192927.66 -169104.5 8256.1053 2.8295481 80.209257 3.0338307 79.99993 88000 88000 -2570.9796 177173.72 0.96847197 302.92535 23362.792 -196710.79 -173084.09 8223.2834 2.8426598 80.196145 3.3955536 80.036017 89000 89000 -2322.2778 177469.15 0.9668598 300.52493 23330.943 -194500.86 -170891.65 8158.1209 2.8557714 80.183034 3.2469745 80.015231 90000 90000 -2007.1544 178124.48 0.96330266 303.5958 23294.827 -192115.82 -168499.17 8241.4837 2.8688831 80.169922 3.1490153 80.20075 91000 91000 -1852.9655 178076.68 0.96356124 301.28466 23776.835 -195097.79 -171048.66 8178.7447 2.8819948 80.15681 3.1716613 80.202718 92000 92000 -904.63924 178218.37 0.96279518 301.82188 23298.435 -184110.11 -160527.85 8193.3282 2.8951065 80.143699 3.200588 80.292936 93000 93000 -3213.3023 178866.74 0.95930511 300.25617 23038.612 -199613.58 -176288.78 8150.8251 2.9082182 80.130587 2.8050964 80.177915 94000 94000 -3127.9477 178477.37 0.96139799 302.1971 23386.37 -202471.2 -178785.75 8203.5142 2.9213299 80.117475 2.9955068 80.199892 95000 95000 -1429.5501 178739.76 0.95998667 301.63211 23469.677 -188305.66 -164583.89 8188.1766 2.9344416 80.104364 3.077695 80.395582 96000 96000 -2718.0946 177931.69 0.9643464 303.3613 23237.848 -196654.7 -173118.3 8235.1178 2.9475532 80.091252 3.3195739 80.287913 97000 97000 -1755.6208 177994.46 0.96400634 301.22425 23222.688 -189418.95 -165901.21 8177.1048 2.9606649 80.07814 3.3429342 80.338425 98000 98000 -1367.8829 178512.02 0.96121138 304.35488 23436.064 -188263.79 -164558.68 8262.0897 2.9737766 80.065029 3.1393941 80.358768 99000 99000 -2174.8173 177626.88 0.96600123 302.32241 23330.977 -194743.58 -171117.82 8206.9158 2.9868883 80.051917 3.2016476 80.038134 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 0.000103903 12054 2 103.7 0.00332456 4018 100000 100000 -2147.6202 177958.94 0.96419874 304.99508 23181.264 -192740.38 -169271.23 8279.4687 3 80.038805 3.1208579 80.100984 Loop time of 270.401 on 32 procs for 100000 steps with 13126 atoms Performance: 31.953 ns/day, 0.751 hours/ns, 369.821 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 | 123.43 | 168.95 | 207.33 | 198.2 | 62.48 Bond | 0.061286 | 0.19583 | 0.35279 | 17.3 | 0.07 Neigh | 19.354 | 19.398 | 19.477 | 0.9 | 7.17 Comm | 24.002 | 58.194 | 104.6 | 315.5 | 21.52 Output | 0.011369 | 0.011498 | 0.012894 | 0.2 | 0.00 Modify | 14.962 | 19.228 | 29.765 | 84.8 | 7.11 Other | | 4.425 | | | 1.64 Nlocal: 410.188 ave 477 max 338 min Histogram: 2 4 4 2 5 1 1 3 6 4 Nghost: 4259.44 ave 5335 max 3139 min Histogram: 14 2 0 0 0 0 0 0 0 16 Neighs: 99720.2 ave 125056 max 67735 min Histogram: 1 2 6 1 4 4 1 3 4 6 Total # of neighbors = 3191045 Ave neighs/atom = 243.10872 Ave special neighs/atom = 1.9037026 Neighbor list builds = 5177 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 83.038805256299995 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) = 11.81 | 12.15 | 12.41 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 3720.5363 177705.85 0.96557196 23181.264 -169271.23 3.3566703 80.227316 50 242.48446 177705.85 0.96557196 23629.398 -168427.64 3.3566703 80.227316 100 208.74047 177705.85 0.96557196 23683.848 -169303.08 3.3566703 80.227316 150 202.09653 177705.85 0.96557196 23700.798 -167972.76 3.3566703 80.227316 200 203.94456 177705.85 0.96557196 23709.668 -169922.54 3.3566703 80.227316 250 201.4076 177705.85 0.96557196 23713.988 -167443.81 3.3566703 80.227316 300 198.36193 177705.85 0.96557196 23715.029 -168781.76 3.3566703 80.227316 350 200.81807 177705.85 0.96557196 23715.271 -167677.82 3.3566703 80.227316 400 199.98544 177705.85 0.96557196 23715.399 -167331.8 3.3566703 80.227316 450 201.59474 177705.85 0.96557196 23715.434 -169760.5 3.3566703 80.227316 500 194.98732 177705.85 0.96557196 23715.386 -169558.79 3.3566703 80.227316 550 191.37155 177705.85 0.96557196 23715.426 -170008.98 3.3566703 80.227316 600 194.86565 177705.85 0.96557196 23715.411 -170539.92 3.3566703 80.227316 650 195.30186 177705.85 0.96557196 23715.305 -167896.4 3.3566703 80.227316 700 193.0506 177705.85 0.96557196 23715.308 -170331.89 3.3566703 80.227316 750 196.27065 177705.85 0.96557196 23715.376 -168903.82 3.3566703 80.227316 800 195.1306 177705.85 0.96557196 23715.544 -170224.55 3.3566703 80.227316 850 196.00956 177705.85 0.96557196 23715.326 -167409.18 3.3566703 80.227316 900 198.84185 177705.85 0.96557196 23715.491 -170603.11 3.3566703 80.227316 950 201.11237 177705.85 0.96557196 23715.425 -168471.45 3.3566703 80.227316 1000 196.22592 177705.85 0.96557196 23715.476 -171525.05 3.3566703 80.227316 1050 193.54359 177705.85 0.96557196 23715.352 -168480.45 3.3566703 80.227316 1100 202.16789 177705.85 0.96557196 23715.414 -169459 3.3566703 80.227316 1150 195.87718 177705.85 0.96557196 23715.287 -167205.98 3.3566703 80.227316 1200 199.72255 177705.85 0.96557196 23715.36 -168433.58 3.3566703 80.227316 1250 192.06844 177705.85 0.96557196 23715.576 -171071.62 3.3566703 80.227316 1300 192.9655 177705.85 0.96557196 23715.439 -170195.14 3.3566703 80.227316 1350 185.5312 177705.85 0.96557196 23715.476 -168745.51 3.3566703 80.227316 1400 195.93898 177705.85 0.96557196 23715.433 -168988.59 3.3566703 80.227316 1450 199.01579 177705.85 0.96557196 23715.25 -166282.25 3.3566703 80.227316 1500 194.42816 177705.85 0.96557196 23715.491 -169083.41 3.3566703 80.227316 1550 197.45928 177705.85 0.96557196 23715.43 -169715.17 3.3566703 80.227316 1600 197.57053 177705.85 0.96557196 23715.374 -169233.18 3.3566703 80.227316 1650 197.586 177705.85 0.96557196 23715.316 -169903.94 3.3566703 80.227316 1700 198.85496 177705.85 0.96557196 23715.322 -169241.13 3.3566703 80.227316 1750 197.13602 177705.85 0.96557196 23715.299 -167374.2 3.3566703 80.227316 1800 198.25849 177705.85 0.96557196 23715.425 -169004.27 3.3566703 80.227316 1850 190.45377 177705.85 0.96557196 23715.401 -168890.25 3.3566703 80.227316 1900 199.38995 177705.85 0.96557196 23715.445 -169004.36 3.3566703 80.227316 1950 194.46202 177705.85 0.96557196 23715.45 -169271.26 3.3566703 80.227316 2000 200.2172 177705.85 0.96557196 23715.301 -167934.65 3.3566703 80.227316 2050 198.08632 177705.85 0.96557196 23715.363 -169915.86 3.3566703 80.227316 2100 203.6593 177705.85 0.96557196 23715.374 -170179.45 3.3566703 80.227316 2150 200.14518 177705.85 0.96557196 23715.407 -170392.77 3.3566703 80.227316 2200 198.28612 177705.85 0.96557196 23715.471 -170548.87 3.3566703 80.227316 2250 202.49601 177705.85 0.96557196 23715.441 -170914.93 3.3566703 80.227316 2300 201.28238 177705.85 0.96557196 23715.509 -170490.41 3.3566703 80.227316 2350 192.13547 177705.85 0.96557196 23715.379 -169085.58 3.3566703 80.227316 2400 196.91403 177705.85 0.96557196 23715.561 -171935.57 3.3566703 80.227316 2450 203.35568 177705.85 0.96557196 23715.414 -169785.46 3.3566703 80.227316 2500 191.87589 177705.85 0.96557196 23715.4 -167897.49 3.3566703 80.227316 2550 190.49078 177705.85 0.96557196 23715.374 -169851.84 3.3566703 80.227316 2600 199.11434 177705.85 0.96557196 23715.459 -168208.67 3.3566703 80.227316 2650 196.65693 177705.85 0.96557196 23715.498 -171335.54 3.3566703 80.227316 2700 191.22401 177705.85 0.96557196 23715.352 -169189.19 3.3566703 80.227316 2750 198.35374 177705.85 0.96557196 23715.471 -168891.39 3.3566703 80.227316 2800 199.39697 177705.85 0.96557196 23715.351 -169354.7 3.3566703 80.227316 2850 187.23609 177705.85 0.96557196 23715.528 -170224.92 3.3566703 80.227316 2900 195.67937 177705.85 0.96557196 23715.362 -168501.07 3.3566703 80.227316 2950 190.97682 177705.85 0.96557196 23715.565 -171027.93 3.3566703 80.227316 3000 194.39954 177705.85 0.96557196 23715.406 -168826.54 3.3566703 80.227316 3050 205.15509 177705.85 0.96557196 23715.331 -168024.26 3.3566703 80.227316 3100 200.05639 177705.85 0.96557196 23715.466 -169778.87 3.3566703 80.227316 3150 198.01348 177705.85 0.96557196 23715.305 -167364.45 3.3566703 80.227316 3200 196.73886 177705.85 0.96557196 23715.372 -169134.04 3.3566703 80.227316 3250 195.13323 177705.85 0.96557196 23715.445 -169878.87 3.3566703 80.227316 3300 203.53526 177705.85 0.96557196 23715.428 -169933.1 3.3566703 80.227316 3350 200.70552 177705.85 0.96557196 23715.431 -169445.29 3.3566703 80.227316 3400 196.21451 177705.85 0.96557196 23715.491 -171295.93 3.3566703 80.227316 3450 199.49467 177705.85 0.96557196 23715.473 -169708.7 3.3566703 80.227316 3500 199.72052 177705.85 0.96557196 23715.388 -169274.2 3.3566703 80.227316 3550 203.96471 177705.85 0.96557196 23715.498 -171056.47 3.3566703 80.227316 3600 195.06838 177705.85 0.96557196 23715.398 -170229.16 3.3566703 80.227316 3650 196.43197 177705.85 0.96557196 23715.498 -170271.23 3.3566703 80.227316 3700 194.05645 177705.85 0.96557196 23715.456 -170004.9 3.3566703 80.227316 3750 192.63417 177705.85 0.96557196 23715.397 -170027 3.3566703 80.227316 3800 201.8191 177705.85 0.96557196 23715.495 -170949.25 3.3566703 80.227316 3850 196.9538 177705.85 0.96557196 23715.339 -169214.27 3.3566703 80.227316 3900 205.03856 177705.85 0.96557196 23715.448 -170631.38 3.3566703 80.227316 3950 189.56858 177705.85 0.96557196 23715.379 -168904.54 3.3566703 80.227316 4000 186.1045 177705.85 0.96557196 23715.356 -168737.04 3.3566703 80.227316 4050 196.18703 177705.85 0.96557196 23715.421 -170127.26 3.3566703 80.227316 4100 200.02331 177705.85 0.96557196 23715.43 -169251.78 3.3566703 80.227316 4150 195.8842 177705.85 0.96557196 23715.473 -171053.87 3.3566703 80.227316 4200 197.98608 177705.85 0.96557196 23715.368 -169512.69 3.3566703 80.227316 4250 204.48466 177705.85 0.96557196 23715.405 -169318.72 3.3566703 80.227316 4300 200.68509 177705.85 0.96557196 23715.525 -170731.8 3.3566703 80.227316 4350 196.19872 177705.85 0.96557196 23715.402 -169519.64 3.3566703 80.227316 4400 193.10689 177705.85 0.96557196 23715.377 -168609.44 3.3566703 80.227316 4450 200.68293 177705.85 0.96557196 23715.485 -170238.72 3.3566703 80.227316 4500 198.64805 177705.85 0.96557196 23715.481 -169375.34 3.3566703 80.227316 4550 201.55943 177705.85 0.96557196 23715.328 -169174.13 3.3566703 80.227316 4600 201.77306 177705.85 0.96557196 23715.4 -168328.47 3.3566703 80.227316 4650 200.33218 177705.85 0.96557196 23715.355 -169499.27 3.3566703 80.227316 4700 200.71116 177705.85 0.96557196 23715.459 -169785.64 3.3566703 80.227316 4750 194.89682 177705.85 0.96557196 23715.287 -169041.98 3.3566703 80.227316 4800 199.19624 177705.85 0.96557196 23715.31 -168322.76 3.3566703 80.227316 4850 201.33893 177705.85 0.96557196 23715.49 -169214.11 3.3566703 80.227316 4900 198.77782 177705.85 0.96557196 23715.348 -168991.3 3.3566703 80.227316 4950 202.09292 177705.85 0.96557196 23715.394 -170499.37 3.3566703 80.227316 5000 196.17123 177705.85 0.96557196 23715.367 -168102.46 3.3566703 80.227316 Loop time of 19.0698 on 32 procs for 5000 steps with 13126 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 = -169271.232264038 -166503.032635719 -168102.456032253 Force two-norm initial, final = 3720.5363 196.17123 Force max component initial, final = 91.127643 19.502129 Final line search alpha, max atom move = 9.7422222e-16 1.8999407e-14 Iterations, force evaluations = 5000 5897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.906 | 14.261 | 17.428 | 59.5 | 74.78 Bond | 0.095849 | 0.11553 | 0.13634 | 3.6 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1792 | 4.1556 | 8.6566 | 107.5 | 21.79 Output | 0.0068347 | 0.0068697 | 0.007492 | 0.1 | 0.04 Modify | 0.0099154 | 0.012464 | 0.019955 | 1.5 | 0.07 Other | | 0.5182 | | | 2.72 Nlocal: 410.188 ave 470 max 345 min Histogram: 1 6 4 4 3 0 1 0 8 5 Nghost: 4257.78 ave 5338 max 3158 min Histogram: 15 1 0 0 0 0 0 0 0 16 Neighs: 99718.2 ave 124249 max 66481 min Histogram: 2 1 5 1 4 5 0 2 6 6 Total # of neighbors = 3190983 Ave neighs/atom = 243.10399 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=${lowz}" zlow=3.35667031067811 print "zhigh=${highz}" zhigh=80.2273164475261 Total wall time: 0:04:50