#------------------------------------------------------------------------------- # 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 -0.18320002865886664 Displacing atoms ... # 1. Variable Indenter Stage, minimization to compress initial cell #------------------------------------------------------------------ variable lowz equal zlo print "INITIAL zlow=${lowz}" INITIAL zlow=0.178183448141133 variable highz equal zhi print "INITIAL zhigh=${highz}" INITIAL zhigh=55.1924164945411 run 0 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) generated 0 of 36 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 7 7 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 9.461 | 9.69 | 10.07 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 0 1e-06 237223.39 88022.773 1.3792457 0 17982.691 3280.2544 0 0 130601.92 12267.257 0 0 164132.12 0 Loop time of 9.95025e-06 on 32 procs for 0 steps with 9101 atoms 81.7% 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 | | 9.95e-06 | | |100.00 Nlocal: 284.406 ave 328 max 233 min Histogram: 1 3 4 4 2 5 4 1 2 6 Nghost: 4407.47 ave 5476 max 3354 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 91342.7 ave 124578 max 53503 min Histogram: 3 4 1 1 5 3 4 4 5 2 Total # of neighbors = 2922966 Ave neighs/atom = 321.16976 Ave special neighs/atom = 1.8929788 Neighbor list builds = 0 Dangerous builds = 0 print "BEFORE MINIMIZE WITH VARIABLE INDENTER" BEFORE MINIMIZE WITH VARIABLE INDENTER print "zlow=${lowz}" zlow=0.178183448141133 print "zhigh=${highz}" zhigh=55.1924164945411 # Minimization stage to push all atoms above max or below min inwards fix upper all indent 10.0 plane z 55.186915615841009 hi units box fix lower all indent 10.0 plane z 0.18368394975899283 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) = 10.59 | 10.81 | 11.2 Mbytes Step Fnorm Volume v_sysdensity Zlo Zhi 0 32792.979 88022.773 1.3792457 0.17818345 55.192416 39 12537.315 87998.417 1.3796275 0.31832043 55.317331 Loop time of 0.815433 on 32 procs for 39 steps with 9101 atoms 98.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 164132.12012209 -122899.207242879 -123114.694214405 Force two-norm initial, final = 32792.979 12537.315 Force max component initial, final = 4597.8227 7987.4855 Final line search alpha, max atom move = 7.2673967e-05 0.58048226 Iterations, force evaluations = 39 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30193 | 0.48984 | 0.67337 | 13.8 | 60.07 Bond | 0.0025709 | 0.0030698 | 0.0036092 | 0.5 | 0.38 Neigh | 0.077977 | 0.078195 | 0.07858 | 0.1 | 9.59 Comm | 0.051605 | 0.22509 | 0.38665 | 17.7 | 27.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024493 | 0.00029005 | 0.00032047 | 0.0 | 0.04 Other | | 0.01895 | | | 2.32 Nlocal: 284.406 ave 330 max 241 min Histogram: 3 3 4 3 3 3 5 3 3 2 Nghost: 4404.75 ave 5451 max 3358 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 91206.4 ave 126820 max 52150 min Histogram: 2 5 1 1 4 4 4 8 1 2 Total # of neighbors = 2918606 Ave neighs/atom = 320.69069 Ave special neighs/atom = 1.8929788 Neighbor list builds = 21 Dangerous builds = 6 unfix upper unfix lower print "AFTER MINIMIZE WITH VARIABLE INDENTER..." AFTER MINIMIZE WITH VARIABLE INDENTER... print "zlow=${lowz}" zlow=0.318320426023256 print "zhigh=${highz}" zhigh=55.3173307887849 # 2. Fixed Indenter Stage with NVT dynamics to compress initial cell #------------------------------------------------------------------- reset_timestep 0 velocity all create 298.2 72489 dist gaussian mom yes rot no # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 2 b 2 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2768 = # of frozen angles find clusters CPU = 0.001 seconds variable zhigh equal "55.186915615841009 - elapsed * 0.000028163161" variable zlow equal "0.18368394975899283 + elapsed * 0.000028163161" 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 0.996749 0.833649 8304 2 96.3015 40.7009 2768 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.58 | 10.95 Mbytes Step v_time Press Volume v_sysdensity Temp E_vdwl E_coul PotEng KinEng v_zlow v_zhigh Zlo Zhi 0 1e-06 40047.969 87974.996 1.3799948 428.55654 32792.968 -162555.67 -129338.24 8088.7858 0.18368395 55.186916 0.33194168 55.316314 1000 1000 5184.497 90772.116 1.3374706 307.95204 24094.635 -190520.01 -166214.94 5812.4375 0.21184711 55.158752 -0.50307718 56.229495 2000 2000 4997.0912 90654.756 1.339202 305.96181 23971.365 -188249.72 -164083.59 5774.8729 0.24001027 55.130589 -0.66881536 55.990407 3000 3000 6919.6127 90693.479 1.3386303 306.62939 23835.991 -177870.81 -153835.14 5787.4732 0.26817343 55.102426 -0.55250868 56.130916 4000 4000 4329.4539 90373.982 1.3433627 302.55114 23691.395 -186590.23 -162710.54 5710.4983 0.29633659 55.074263 -0.54022535 55.943513 5000 5000 6292.3359 90844.921 1.3363987 308.06137 23726.376 -179795.98 -155874.71 5814.5011 0.32449975 55.0461 -0.54358978 56.234486 6000 6000 4506.0034 90207.047 1.3458487 303.88714 23697 -185112.58 -161236.65 5735.7146 0.35266292 55.017937 -0.40895729 55.970447 7000 7000 6291.121 90381.744 1.3432473 303.42765 23668.054 -178312.55 -154439.7 5727.042 0.38082608 54.989773 -0.53099014 55.9576 8000 8000 4935.6661 90687.956 1.3387118 302.96739 23584.848 -181104.58 -157313.87 5718.3547 0.40898924 54.96161 -0.69498471 55.984988 9000 9000 5287.5628 90070.802 1.3478845 304.37102 23769.829 -183201.57 -159240.31 5744.8475 0.4371524 54.933447 -0.47687153 55.817379 10000 10000 8039.5118 90122.752 1.3471075 298.2 23660.75 -171490.88 -147639.31 5628.3727 0.46531556 54.905284 -0.46426642 55.862454 11000 11000 6200.5333 89936.77 1.3498932 306.70225 23810.252 -179872.59 -155898.43 5788.8484 0.49347872 54.877121 -0.41046703 55.800014 12000 12000 6437.303 89948.392 1.3497188 300.51331 23722.741 -176945.18 -153062.43 5672.0352 0.52164188 54.848958 -0.43535581 55.782389 13000 13000 3838.023 90468.231 1.3419632 298.74093 23510.657 -186432.1 -162747.36 5638.5825 0.54980504 54.820795 -0.52723361 56.015411 14000 14000 5733.1108 89932.755 1.3499535 300.69186 23505.765 -178803.95 -155101.65 5675.4052 0.5779682 54.792631 -0.40057092 55.807401 15000 15000 6704.3189 89975.652 1.3493099 300.70807 23798.174 -178257.9 -154273.07 5675.7113 0.60613136 54.764468 -0.36651266 55.86827 16000 16000 6043.7195 89373.22 1.3584051 298.00617 23754.692 -180758.67 -156812.53 5624.7143 0.63429453 54.736305 -0.16791164 55.690351 17000 17000 5872.2314 89908.48 1.350318 299.12953 23709.482 -180263.76 -156377.99 5645.9171 0.66245769 54.708142 -0.36139302 55.831407 18000 18000 6854.584 89565.753 1.355485 306.38717 23823.481 -176846.01 -152835.19 5782.9012 0.69062085 54.679979 -0.18719554 55.7914 19000 19000 5523.2466 89647.585 1.3542477 295.31239 23613.458 -180196.9 -156406.51 5573.8705 0.71878401 54.651816 -0.35770507 55.672035 20000 20000 6478.8632 89355.977 1.3586672 302.11072 23595.221 -177135.34 -153378.49 5702.1855 0.74694717 54.623652 -0.26509752 55.582388 21000 21000 5808.8213 89224.251 1.3606731 299.99951 23820.64 -180946 -156964.46 5662.3376 0.77511033 54.595489 -0.18090631 55.58425 22000 22000 7428.9699 89209.755 1.3608942 304.67241 23647.988 -172077.04 -148251.2 5750.536 0.80327349 54.567326 -0.3035904 55.452506 23000 23000 7242.5406 89124.196 1.3622006 301.51285 23779.577 -175390.7 -151438.04 5690.901 0.83143665 54.539163 -0.25565891 55.446964 24000 24000 7122.9093 89017.284 1.3638367 297.2465 23492.476 -173061.79 -149381.53 5610.3758 0.85959981 54.511 -0.088616919 55.547186 25000 25000 5717.2946 88736.41 1.3681536 301.27158 23532.689 -178165.61 -154458.36 5686.3471 0.88776297 54.482837 0.095632428 55.555888 26000 26000 5944.8083 88906.837 1.3655309 301.60609 23749.861 -180016.68 -156099.69 5692.6609 0.91592614 54.454673 -0.042651435 55.524122 27000 27000 6634.2039 89009.949 1.363949 301.333 23653.378 -177107.4 -153267.77 5687.5065 0.9440893 54.42651 0.056700495 55.687919 28000 28000 7306.0474 88855.133 1.3663255 299.47079 23813.779 -175138.99 -151138.89 5652.3582 0.97225246 54.398347 -0.10315627 55.431302 29000 29000 6075.3157 88766.056 1.3676966 299.93137 23811.783 -179020.29 -155030.3 5661.0515 1.0004156 54.370184 -0.16165916 55.317126 30000 30000 6935.6536 89101.997 1.36254 307.27721 23693.273 -175304.11 -151418.79 5799.7003 1.0285788 54.342021 -0.045439999 55.643308 31000 31000 7964.993 88647.264 1.3695294 300.26458 23929.929 -173265.14 -149159.9 5667.3407 1.0567419 54.313858 -0.084521107 55.320019 32000 32000 6919.2587 88471.992 1.3722426 303.11894 23933.133 -177880.43 -153782.62 5721.2152 1.0849051 54.285694 0.16467568 55.459671 33000 33000 7104.6699 88340.238 1.3742892 305.28689 23977.591 -177970.33 -153811.5 5762.1341 1.1130683 54.257531 0.10175295 55.314402 34000 34000 8258.8353 88875.39 1.3660141 301.34507 23891.567 -171773.3 -147698.77 5687.7342 1.1412314 54.229368 -0.15087114 55.396248 35000 35000 6435.3032 88394.066 1.3734523 300.13792 23764.265 -178097.18 -154165.19 5664.95 1.1693946 54.201205 0.16654964 55.412841 36000 36000 8749.8868 88090.642 1.3781831 299.19569 24007.798 -171725.25 -147555.34 5647.1659 1.1975577 54.173042 0.22477723 55.281428 37000 37000 8740.6561 88198.774 1.3764935 305.05839 23914.434 -171741.98 -147655.2 5757.8212 1.2257209 54.144879 0.1970974 55.321331 38000 38000 10186.322 88469.123 1.3722871 300.47 23841.716 -165051.08 -141018.54 5671.2177 1.2538841 54.116715 -0.071094928 55.222107 39000 39000 9622.7278 87856.055 1.381863 298.80035 23951.468 -168913.61 -144800.61 5639.704 1.2820472 54.088552 0.2229619 55.132996 40000 40000 10701.166 87576.101 1.3862804 301.91861 24195.679 -166284.7 -141919.64 5698.5595 1.3102104 54.060389 0.32119381 55.056257 41000 41000 9816.2897 87437.107 1.3884841 302.57443 24061.461 -169243.78 -145001.91 5710.9379 1.3383736 54.032226 0.33127489 54.979467 42000 42000 9587.4633 87464.005 1.3880571 299.71921 24071.798 -169945.83 -145682.01 5657.047 1.3665367 54.004063 0.28058076 54.945584 43000 43000 8630.3855 87623.292 1.3855338 301.53271 24063.151 -173814.31 -149560.04 5691.2759 1.3946999 53.9759 0.076598354 54.841156 44000 44000 8246.2946 87162.975 1.392851 297.61305 24078.016 -175655.18 -151410.06 5617.2943 1.422863 53.947737 0.49575663 54.972616 45000 45000 8246.0562 87173.968 1.3926753 306.70503 24177.92 -175360.21 -151026.2 5788.9008 1.4510262 53.919573 0.50236555 54.986095 46000 46000 9568.3584 87687.704 1.3845161 299.18664 24116.088 -170124.65 -145859.79 5646.9949 1.4791894 53.89141 0.13652298 54.941338 47000 47000 11090.275 87312.426 1.3904669 306.07088 24164.57 -164262.97 -139942.17 5776.9316 1.5073525 53.863247 0.34112333 54.91139 48000 48000 9301.6733 87076.339 1.3942368 303.23868 24321.985 -172257.39 -147778.22 5723.4752 1.5355157 53.835084 0.44587425 54.868586 49000 49000 10764.611 86986.984 1.395669 299.40443 24074.96 -165206.08 -140965.83 5651.1057 1.5636788 53.806921 0.39798102 54.764846 SHAKE stats (type/ave/delta/count) on step 50000 2 0.969993 0.00323172 8304 2 103.7 0.22809 2768 50000 50000 11380.553 86925.147 1.3966618 295.62097 24318.812 -165145.51 -140663.23 5579.6948 1.591842 53.778758 0.47863845 54.806855 51000 51000 11309.335 87339.271 1.3900395 301.40283 24422.587 -167138.25 -142540.69 5688.8245 1.6200052 53.750594 0.24418074 54.831225 52000 52000 10284.059 86651.487 1.4010727 304.55051 24420.815 -170541.17 -145974.47 5748.2353 1.6481683 53.722431 0.56099449 54.718174 53000 53000 12287.298 86728.982 1.3998208 302.37326 24271.388 -161956.31 -137530.84 5707.1408 1.6763315 53.694268 0.42229308 54.627907 54000 54000 10518.3 86485.072 1.4037687 298.2 24203.715 -167752.19 -143421.94 5628.3727 1.7044946 53.666105 0.58573561 54.638905 55000 55000 11496.415 86348.082 1.4059957 300.80244 24368.319 -166333.44 -141804.92 5677.4925 1.7326578 53.637942 0.52063217 54.488183 56000 56000 10666.348 86815.865 1.3984199 307.35968 24121.933 -166927.51 -142638.65 5801.257 1.760821 53.609779 0.44862683 54.708543 57000 57000 10934.565 86154.893 1.4091485 301.22095 24252.579 -166827.23 -142420.09 5685.3915 1.7889841 53.581615 0.61386691 54.460675 58000 58000 11631.656 86463.831 1.4041135 301.85925 24408.81 -166687.24 -142095.74 5697.4392 1.8171473 53.553452 0.5698015 54.609696 59000 59000 12430.64 86271.752 1.4072397 303.07771 24701.241 -165517.47 -140664.23 5720.4369 1.8453104 53.525289 0.56722451 54.487069 60000 60000 13230.676 86396.707 1.4052044 298.2 24610.425 -161586.42 -136818.12 5628.3727 1.8734736 53.497126 0.77059671 54.768539 61000 61000 9774.1101 85847.584 1.4141928 304.73966 24224.774 -171198.04 -146815.66 5751.8055 1.9016368 53.468963 0.7148442 54.369584 62000 62000 13338.637 85862.983 1.4139392 305.587 24695.235 -162216.46 -137364.24 5767.7985 1.9297999 53.4408 0.69429356 54.358658 63000 63000 12577.609 85710.271 1.4164584 300.83061 24423.009 -162482.22 -137892.21 5678.024 1.9579631 53.412636 0.67952448 54.248444 64000 64000 13322.665 86126.613 1.4096112 300.17587 24647.606 -163271.57 -138479.28 5665.6662 1.9861263 53.384473 0.64989955 54.479033 65000 65000 12183.264 85864.001 1.4139224 305.89351 24573.134 -165623.41 -140896.02 5773.5837 2.0142894 53.35631 0.66103658 54.326037 66000 66000 13663.415 85566.802 1.4188334 299.62426 24534.366 -159933.14 -135255.95 5655.2549 2.0424526 53.328147 0.83392417 54.313176 67000 67000 13906.798 85732.664 1.4160884 296.34978 24490.983 -157861.96 -133213.57 5593.4508 2.0706157 53.299984 0.74721226 54.330127 68000 68000 13154.755 85521.182 1.4195902 299.51345 24709.517 -164054.38 -139182.56 5653.1633 2.0987789 53.271821 0.80984843 54.260587 69000 69000 13828.022 86137.747 1.409429 306.55585 24621.76 -159902.61 -135149.34 5786.0851 2.1269421 53.243658 0.76109422 54.597186 70000 70000 14204.485 85835.829 1.4143865 304.03364 24573.061 -158985.5 -134262.5 5738.4796 2.1551052 53.215494 0.70127976 54.348673 71000 71000 15102.5 85468.068 1.4204724 304.8382 24621.179 -156530.7 -131730.65 5753.6652 2.1832684 53.187331 0.75088921 54.168432 72000 72000 15222.275 85287.277 1.4234835 302.99466 24530.835 -155621.4 -130930.23 5718.8695 2.2114315 53.159168 0.97579883 54.280347 73000 73000 14661.858 85160.695 1.4255994 305.1881 24740.921 -158749.3 -133847.36 5760.2696 2.2395947 53.131005 0.93463044 54.160065 74000 74000 13744.021 85199.106 1.4249567 302.96993 24773.304 -162551.66 -137606.41 5718.4027 2.2677579 53.102842 0.98205743 54.231499 75000 75000 15435.933 85324.206 1.4228675 304.85801 24739.139 -156379.19 -131490.05 5754.0392 2.295921 53.074679 0.82727082 54.154899 76000 76000 14874.947 84651.837 1.4341689 302.43156 24789.84 -160071.62 -135118.73 5708.2412 2.3240842 53.046515 1.0568143 53.964212 77000 77000 15364.062 85177.658 1.4253155 301.3462 24963.262 -159360.4 -134230.64 5687.7556 2.3522473 53.018352 0.77523571 54.011272 78000 78000 14649.197 84938.486 1.4293289 305.59094 25007.419 -162706.51 -137537.9 5767.873 2.3804105 52.990189 0.95167575 54.038229 79000 79000 16413.194 84641.496 1.4343442 304.43712 25011.842 -156369.27 -131187.97 5746.0952 2.4085737 52.962026 1.1369656 54.037901 80000 80000 16284.473 85266.048 1.423838 304.10522 25232.089 -157543.05 -132157.63 5739.8307 2.4367368 52.933863 0.95816647 54.249446 81000 81000 15049.103 84483.741 1.4370225 306.20247 24970.149 -160661.2 -135520.28 5779.4152 2.4649 52.9057 1.1571191 53.959458 82000 82000 16116.586 84904.738 1.4298971 301.0047 25124.837 -157700.52 -132423.36 5681.31 2.4930632 52.877536 1.0637299 54.129191 83000 83000 18249.114 84531.014 1.4362188 296.98944 25094.356 -150386.86 -125122.52 5605.524 2.5212263 52.849373 1.1591548 53.991038 84000 84000 17926.765 84583.251 1.4353319 305.39391 25305.536 -152954.35 -127492.44 5764.1541 2.5493895 52.82121 1.098627 53.963159 85000 85000 16390.795 84467.742 1.4372947 300.28552 25125.668 -157810.74 -132531.07 5667.7358 2.5775526 52.793047 1.0631468 53.855486 86000 86000 17273.536 83896.766 1.4470765 302.27592 25105.319 -154917.08 -129624.04 5705.3035 2.6057158 52.764884 1.3063863 53.741865 87000 87000 17667.555 84122.705 1.4431899 303.71164 25335.819 -155291.02 -129783.79 5732.402 2.633879 52.736721 1.1918829 53.768574 88000 88000 17888.072 83686.682 1.4507091 307.34886 25387.451 -155759.66 -130212.33 5801.0527 2.6620421 52.708557 1.4153509 53.719527 89000 89000 18302.466 83954.553 1.4460804 307.02362 25567.911 -155154.11 -129431.92 5794.914 2.6902053 52.680394 1.2554402 53.727035 90000 90000 18953.745 83521.304 1.4535816 305.31048 25441.952 -151823.22 -126201.18 5762.5794 2.7183684 52.652231 1.4901018 53.690917 91000 91000 17499.981 83720.917 1.4501159 298.2 25436.745 -156919.91 -131329.19 5628.3727 2.7465316 52.624068 1.4110589 53.736632 92000 92000 19071.75 83768.702 1.4492887 302.41058 25453.946 -151071.23 -125454.08 5707.8453 2.7746948 52.595905 1.3232673 53.678706 93000 93000 21606.428 83425.21 1.455256 300.56316 25665.104 -145204.46 -119356.88 5672.9761 2.8028579 52.567742 1.5054875 53.646244 94000 94000 18989.281 83766.557 1.4493258 298.31376 25343.934 -151002.18 -125479.8 5630.5198 2.8310211 52.539578 1.3323994 53.686498 95000 95000 17869.147 83449.71 1.4548287 304.59848 25551.704 -157434.56 -131705.83 5749.1408 2.8591842 52.511415 1.5191092 53.675178 96000 96000 20130.348 83215.616 1.4589213 302.80376 25674.553 -150427.84 -124561.65 5715.2664 2.8873474 52.483252 1.5032191 53.512979 97000 97000 16911.8 83370.527 1.4562105 296.38223 25514.422 -160645.5 -134962.99 5594.0631 2.9155106 52.455089 1.4430751 53.549654 98000 98000 18677.501 82975.519 1.4631428 304.20101 25836.229 -157007.42 -131020.76 5741.6387 2.9436737 52.426926 1.6965882 53.556288 99000 99000 19564.215 82588.129 1.4700059 304.47295 25936.414 -155297.56 -129189.16 5746.7715 2.9718369 52.398763 1.7832872 53.400868 SHAKE stats (type/ave/delta/count) on step 100000 2 0.969989 0.00344127 8304 2 103.7 0.283621 2768 100000 100000 21306.75 83062.505 1.4616106 297.88434 25815.514 -147804.99 -121818.82 5622.4148 3 52.3706 1.6814021 53.595468 Loop time of 248.834 on 32 procs for 100000 steps with 9101 atoms Performance: 34.722 ns/day, 0.691 hours/ns, 401.875 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 | 106.86 | 155.76 | 191.81 | 202.8 | 62.60 Bond | 0.053954 | 0.15973 | 0.30534 | 19.0 | 0.06 Neigh | 16.584 | 16.647 | 16.73 | 1.0 | 6.69 Comm | 22.739 | 56.761 | 102.92 | 311.3 | 22.81 Output | 0.01098 | 0.011104 | 0.012471 | 0.2 | 0.00 Modify | 14.013 | 16.387 | 18.937 | 46.2 | 6.59 Other | | 3.109 | | | 1.25 Nlocal: 284.406 ave 305 max 257 min Histogram: 1 1 3 4 2 4 5 8 3 1 Nghost: 4385.94 ave 5315 max 3472 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 90319.8 ave 108074 max 59830 min Histogram: 2 3 3 0 0 2 4 7 7 4 Total # of neighbors = 2890234 Ave neighs/atom = 317.57323 Ave special neighs/atom = 1.8929788 Neighbor list builds = 4803 Dangerous builds = 1 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 55.370599565600003 0.5 2.0 6.5 units box fix lowerW all wall/lj93 zlo 0.0 0.5 2.0 6.5 units box thermo_style custom step fnorm vol v_sysdensity evdwl pe zlo zhi thermo 50 dump sci all custom 5000 2.2.xyz id mol type q xs ys zs minimize 0.0 1.0 5000 10000 generated 0 of 36 mixed pair_coeff terms from geometric mixing rule WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 11.85 | 12.17 | 12.47 Mbytes Step Fnorm Volume v_sysdensity E_vdwl PotEng Zlo Zhi 0 3554.0728 83081.476 1.4612768 25815.514 -121818.78 1.6533402 53.579263 50 212.07741 83081.476 1.4612768 25432.367 -149779.79 1.6533402 53.579263 100 191.79837 83081.476 1.4612768 25443.563 -150877.72 1.6533402 53.579263 150 179.17596 83081.476 1.4612768 25448.101 -149291.03 1.6533402 53.579263 200 173.45436 83081.476 1.4612768 25448.631 -150602.43 1.6533402 53.579263 250 175.43291 83820.673 1.4483901 25449.123 -150702 1.4158212 53.803742 300 175.81308 83820.673 1.4483901 25449.429 -150879.94 1.4158212 53.803742 350 169.44468 83820.673 1.4483901 25449.573 -151795.59 1.4158212 53.803742 400 172.33222 83820.673 1.4483901 25449.491 -150110.58 1.4158212 53.803742 450 178.64708 83820.673 1.4483901 25449.506 -151224.81 1.4158212 53.803742 500 170.52857 83820.673 1.4483901 25449.567 -151437.94 1.4158212 53.803742 550 171.73939 83820.673 1.4483901 25449.546 -150985.14 1.4158212 53.803742 600 166.9162 83820.673 1.4483901 25449.491 -148928.27 1.4158212 53.803742 650 176.2471 83820.673 1.4483901 25449.485 -150030.38 1.4158212 53.803742 700 165.61903 83820.673 1.4483901 25449.592 -149840.67 1.4158212 53.803742 750 173.05259 83820.673 1.4483901 25449.486 -151143.31 1.4158212 53.803742 800 174.92549 83820.673 1.4483901 25449.559 -151503.24 1.4158212 53.803742 850 181.48868 83820.673 1.4483901 25449.582 -150863.55 1.4158212 53.803742 900 165.60887 83820.673 1.4483901 25449.552 -151270.65 1.4158212 53.803742 950 176.35071 83820.673 1.4483901 25449.544 -150180.94 1.4158212 53.803742 1000 173.60261 83820.673 1.4483901 25449.523 -150272.17 1.4158212 53.803742 1050 163.74678 83820.673 1.4483901 25449.596 -151145.39 1.4158212 53.803742 1100 183.31675 83820.673 1.4483901 25449.592 -153231.61 1.4158212 53.803742 1150 181.70918 83820.673 1.4483901 25449.615 -151859.7 1.4158212 53.803742 1200 179.34856 83820.673 1.4483901 25449.612 -150935.45 1.4158212 53.803742 1250 168.39648 83820.673 1.4483901 25449.574 -150731.34 1.4158212 53.803742 1300 168.10902 83820.673 1.4483901 25449.588 -149891.15 1.4158212 53.803742 1350 166.1683 83820.673 1.4483901 25449.554 -149792.04 1.4158212 53.803742 1400 175.30503 83820.673 1.4483901 25449.45 -148822.35 1.4158212 53.803742 1450 173.79191 83820.673 1.4483901 25449.579 -151712.84 1.4158212 53.803742 1500 176.92508 83820.673 1.4483901 25449.455 -149799.84 1.4158212 53.803742 1550 173.01545 83820.673 1.4483901 25449.576 -152087.38 1.4158212 53.803742 1600 176.70727 83820.673 1.4483901 25449.627 -151792.83 1.4158212 53.803742 1650 172.38724 83820.673 1.4483901 25449.489 -148692.07 1.4158212 53.803742 1700 170.91272 83820.673 1.4483901 25449.548 -150525.79 1.4158212 53.803742 1750 165.9314 83820.673 1.4483901 25449.538 -150004.92 1.4158212 53.803742 1800 178.94138 83820.673 1.4483901 25449.468 -148827.62 1.4158212 53.803742 1850 174.82669 83820.673 1.4483901 25449.628 -150651.71 1.4158212 53.803742 1900 175.67919 83820.673 1.4483901 25449.579 -152323.75 1.4158212 53.803742 1950 177.67229 83820.673 1.4483901 25449.577 -149706.91 1.4158212 53.803742 2000 175.72145 83820.673 1.4483901 25449.519 -151448.54 1.4158212 53.803742 2050 179.68809 83820.673 1.4483901 25449.489 -149923.78 1.4158212 53.803742 2100 174.65792 83820.673 1.4483901 25449.535 -149118.51 1.4158212 53.803742 2150 168.48916 83820.673 1.4483901 25449.617 -152586.69 1.4158212 53.803742 2200 169.92132 83820.673 1.4483901 25449.492 -150065.51 1.4158212 53.803742 2250 170.88768 83820.673 1.4483901 25449.636 -151738.55 1.4158212 53.803742 2300 175.01919 83820.673 1.4483901 25449.502 -149787.47 1.4158212 53.803742 2350 174.38399 83820.673 1.4483901 25449.577 -150915.49 1.4158212 53.803742 2400 171.48161 83820.673 1.4483901 25449.462 -148536.64 1.4158212 53.803742 2450 179.02986 83820.673 1.4483901 25449.505 -150688.44 1.4158212 53.803742 2500 170.51742 83820.673 1.4483901 25449.513 -150497.91 1.4158212 53.803742 2550 172.54519 83820.673 1.4483901 25449.526 -150533.27 1.4158212 53.803742 2600 181.38359 83820.673 1.4483901 25449.507 -151386.47 1.4158212 53.803742 2650 178.95714 83820.673 1.4483901 25449.563 -151894.29 1.4158212 53.803742 2700 176.0235 83820.673 1.4483901 25449.542 -151300.18 1.4158212 53.803742 2750 171.61802 83820.673 1.4483901 25449.422 -149800.73 1.4158212 53.803742 2800 177.96567 83820.673 1.4483901 25449.582 -152112.25 1.4158212 53.803742 2850 176.9231 83820.673 1.4483901 25449.514 -149238.07 1.4158212 53.803742 2900 176.05181 83820.673 1.4483901 25449.525 -150112.67 1.4158212 53.803742 2950 181.17501 83820.673 1.4483901 25449.535 -150273.08 1.4158212 53.803742 3000 170.12396 83820.673 1.4483901 25449.518 -150024.19 1.4158212 53.803742 3050 173.26524 83820.673 1.4483901 25449.54 -151344.05 1.4158212 53.803742 3100 180.42424 83820.673 1.4483901 25449.458 -150535.53 1.4158212 53.803742 3150 176.47165 83820.673 1.4483901 25449.585 -151496.25 1.4158212 53.803742 3200 174.85783 83820.673 1.4483901 25449.474 -149321.77 1.4158212 53.803742 3250 179.59138 83820.673 1.4483901 25449.568 -151188.47 1.4158212 53.803742 3300 162.11167 83820.673 1.4483901 25449.544 -151390.43 1.4158212 53.803742 3350 174.18946 83820.673 1.4483901 25449.59 -152454.25 1.4158212 53.803742 3400 181.99169 83820.673 1.4483901 25449.498 -149964.8 1.4158212 53.803742 3450 180.12215 83820.673 1.4483901 25449.559 -150165.14 1.4158212 53.803742 3500 168.86043 83820.673 1.4483901 25449.473 -149961.67 1.4158212 53.803742 3550 170.69963 83820.673 1.4483901 25449.598 -151297.05 1.4158212 53.803742 3600 172.46935 83820.673 1.4483901 25449.475 -149975.41 1.4158212 53.803742 3650 173.64197 83820.673 1.4483901 25449.532 -152364.76 1.4158212 53.803742 3700 173.97878 83820.673 1.4483901 25449.468 -149583.44 1.4158212 53.803742 3750 167.04789 83820.673 1.4483901 25449.617 -150627.28 1.4158212 53.803742 3800 169.82583 83820.673 1.4483901 25449.541 -149878.24 1.4158212 53.803742 3850 166.2436 83820.673 1.4483901 25449.468 -149843.5 1.4158212 53.803742 3900 179.29634 83820.673 1.4483901 25449.509 -150375.54 1.4158212 53.803742 3950 174.0742 83820.673 1.4483901 25449.525 -149785.76 1.4158212 53.803742 4000 165.58891 83820.673 1.4483901 25449.61 -150035.77 1.4158212 53.803742 4050 167.59744 83820.673 1.4483901 25449.604 -151884.9 1.4158212 53.803742 4100 165.75702 83820.673 1.4483901 25449.474 -150019.59 1.4158212 53.803742 4150 176.5463 83820.673 1.4483901 25449.51 -149758.08 1.4158212 53.803742 4200 170.78938 83820.673 1.4483901 25449.593 -151580.11 1.4158212 53.803742 4250 165.33306 83820.673 1.4483901 25449.566 -149473.85 1.4158212 53.803742 4300 174.13708 83820.673 1.4483901 25449.576 -151192.81 1.4158212 53.803742 4350 177.3143 83820.673 1.4483901 25449.546 -150733.47 1.4158212 53.803742 4400 175.69817 83820.673 1.4483901 25449.582 -151877.27 1.4158212 53.803742 4450 178.17172 83820.673 1.4483901 25449.572 -152220.46 1.4158212 53.803742 4500 173.79013 83820.673 1.4483901 25449.563 -150630.75 1.4158212 53.803742 4550 176.16112 83820.673 1.4483901 25449.515 -151711.6 1.4158212 53.803742 4600 165.8501 83820.673 1.4483901 25449.508 -149611.88 1.4158212 53.803742 4650 176.27207 83820.673 1.4483901 25449.544 -149949.85 1.4158212 53.803742 4700 186.26681 83820.673 1.4483901 25449.477 -150476.83 1.4158212 53.803742 4750 170.90463 83820.673 1.4483901 25449.625 -151466.45 1.4158212 53.803742 4800 180.51646 83820.673 1.4483901 25449.512 -151101.22 1.4158212 53.803742 4850 175.42077 83820.673 1.4483901 25449.526 -150492 1.4158212 53.803742 4900 172.79635 83820.673 1.4483901 25449.505 -150490.44 1.4158212 53.803742 4950 171.4249 83820.673 1.4483901 25449.557 -150744.14 1.4158212 53.803742 5000 170.45154 83820.673 1.4483901 25449.468 -150596.08 1.4158212 53.803742 Loop time of 17.4671 on 32 procs for 5000 steps with 9101 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 = -121818.780581467 -151264.877079314 -150596.076938382 Force two-norm initial, final = 3554.0728 170.45154 Force max component initial, final = 96.652671 19.494932 Final line search alpha, max atom move = 7.7151234e-16 1.504058e-14 Iterations, force evaluations = 5000 5950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3337 | 13.409 | 15.888 | 52.6 | 76.77 Bond | 0.073886 | 0.082176 | 0.089036 | 1.5 | 0.47 Neigh | 0.0033206 | 0.0033365 | 0.0033622 | 0.0 | 0.02 Comm | 1.1884 | 3.6153 | 7.6683 | 100.1 | 20.70 Output | 0.0062101 | 0.0062438 | 0.0068029 | 0.1 | 0.04 Modify | 0.0087986 | 0.011958 | 0.018512 | 2.6 | 0.07 Other | | 0.3393 | | | 1.94 Nlocal: 284.406 ave 308 max 257 min Histogram: 1 1 1 6 5 4 6 5 1 2 Nghost: 4378.75 ave 5315 max 3451 min Histogram: 16 0 0 0 0 0 0 0 0 16 Neighs: 90140.6 ave 107749 max 59635 min Histogram: 2 3 3 0 0 3 2 8 4 7 Total # of neighbors = 2884499 Ave neighs/atom = 316.94308 Ave special neighs/atom = 1.8929788 Neighbor list builds = 1 Dangerous builds = 0 undump sci unfix upperW unfix lowerW print "AFTER MINIMIZE WITH WALL..." AFTER MINIMIZE WITH WALL... print "zlow=${lowz}" zlow=1.41582117864445 print "zhigh=${highz}" zhigh=53.8037415612684 Total wall time: 0:04:27