From 00aef0fe00141d8cb17b365bc51859755249f991 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 2 Oct 2017 17:40:46 -0400 Subject: [PATCH] rerun logfiles for USER-UEF example inputs --- .../npt_biaxial/log.22Sep17.npt_biaxial.g++.1 | 430 ++++++++--------- .../npt_biaxial/log.22Sep17.npt_biaxial.g++.4 | 438 +++++++++--------- .../log.22Sep17.npt_uniaxial.g++.1 | 281 ++++++++++- .../log.22Sep17.npt_uniaxial.g++.4 | 402 ++++++++-------- 4 files changed, 915 insertions(+), 636 deletions(-) diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 index 12de8ff8be..7ef4482b9d 100644 --- a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 +++ b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 @@ -52,233 +52,233 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes Step c_1_press[1] c_1_press[2] c_1_press[3] 0 6.3937851 7.0436438 6.4461087 - 50 7.9020345 7.303289 14.733929 - 100 8.3214325 8.385843 13.166247 - 150 5.7168419 5.6083988 9.7224198 - 200 3.8875348 4.0840705 7.9912973 - 250 4.2933724 4.2410519 7.7200953 - 300 4.5452314 4.2434949 8.6709832 - 350 5.446489 5.6166962 11.300536 - 400 6.0682558 5.7787878 12.106852 - 450 5.3884296 5.5066688 9.9100012 - 500 4.8046418 4.7115986 9.9769201 - 550 4.9043933 4.6240966 9.319336 - 600 4.6843238 4.9571246 9.5325487 - 650 5.1952989 5.195648 9.6187047 - 700 5.4163364 5.2938289 10.136655 - 750 5.6723178 5.0670261 11.415221 - 800 5.9379901 5.6402916 10.815209 - 850 5.0695389 5.3021432 10.742859 - 900 4.6498962 4.7111912 9.8453523 - 950 4.4811641 5.170132 9.421765 - 1000 4.7501483 4.2420772 9.3510803 - 1050 4.5973379 5.2046799 9.8632975 - 1100 4.7879562 4.9051316 9.8658626 - 1150 5.0528771 5.5048545 10.110913 - 1200 4.9926563 5.2482081 9.9610863 - 1250 4.8476232 4.8498859 9.5752989 - 1300 5.2932038 5.0594534 10.869545 - 1350 5.4720421 5.0830442 10.69386 - 1400 4.8175566 4.9863651 10.041898 - 1450 4.6307145 4.5615459 9.231299 - 1500 5.0296259 4.5433558 8.7180513 - 1550 4.8708444 5.1601014 10.256791 - 1600 5.5098593 5.316773 10.224386 - 1650 5.5055907 5.0516814 10.272037 - 1700 4.6965552 5.2436628 9.8272905 - 1750 5.0212307 4.740601 8.9738802 - 1800 4.7756351 5.199734 9.9929449 - 1850 4.7107092 5.177203 10.580427 - 1900 5.0935608 4.5286844 9.3036832 - 1950 4.8035855 4.894359 9.4423987 - 2000 4.5643937 4.7480477 9.4384251 - 2050 4.9314701 4.990414 10.151815 - 2100 5.9828824 5.8188026 12.262691 - 2150 5.5337303 5.4598468 10.136112 - 2200 4.892172 4.8699674 9.1629905 - 2250 4.5680591 4.5740533 9.5633545 - 2300 5.0023535 4.3948659 8.9645774 - 2350 5.2533056 4.9803884 10.255653 - 2400 5.3330196 5.3888322 10.021617 - 2450 5.2095527 4.8765336 10.135381 - 2500 5.221153 5.2974568 10.2493 - 2550 5.385331 5.0801192 10.490479 - 2600 5.3274988 5.0253548 10.147587 - 2650 4.718677 5.2710337 9.7549521 - 2700 4.5811521 4.6083971 8.1923164 - 2750 4.4743752 4.3319737 8.8690805 - 2800 5.0215013 5.2262961 9.8627954 - 2850 6.1005107 5.5994942 11.170661 - 2900 5.9673524 5.362124 10.401699 - 2950 5.5400849 5.7523993 10.292536 - 3000 4.9202636 5.1210431 10.125839 - 3050 4.5286487 5.3586164 9.8634322 - 3100 4.5719961 5.1615414 9.8027972 - 3150 5.4091919 4.8581943 9.96938 - 3200 5.522125 5.3564838 9.7638407 - 3250 4.9019062 5.2514758 9.2993079 - 3300 5.2375918 5.1439012 9.4313575 - 3350 4.750235 4.8692016 10.54193 - 3400 5.5793211 5.4184157 11.021389 - 3450 4.9022614 5.3166498 9.4629659 - 3500 4.6348617 4.4650979 9.0665548 - 3550 4.7922405 4.8961269 10.255446 - 3600 4.8914457 5.1158894 9.4736084 - 3650 5.062771 4.6725475 10.263484 - 3700 5.4842823 5.7793971 10.342915 - 3750 5.3136012 5.063065 10.398307 - 3800 4.9372149 4.9270414 9.5304748 - 3850 5.2144752 5.1716455 9.7575725 - 3900 5.0892665 5.1697057 9.918052 - 3950 5.1124507 5.354702 9.791366 - 4000 5.1255084 5.1143653 10.913101 - 4050 5.1891698 4.9913681 9.6871728 - 4100 4.7663368 4.2435014 8.3815668 - 4150 4.8060033 4.3415868 9.6553386 - 4200 4.8548303 4.8006768 9.5995801 - 4250 5.0976366 5.2683175 10.386444 - 4300 5.8921937 5.5134696 10.788143 - 4350 5.8323871 5.5255869 11.199128 - 4400 5.2464655 5.0005905 10.311055 - 4450 4.9264849 5.2499854 10.26702 - 4500 4.4431895 4.536981 8.7489096 - 4550 4.5180914 4.2080277 8.6525529 - 4600 5.1782188 5.1224059 10.683341 - 4650 5.4156233 4.8714464 10.473939 - 4700 5.3107669 5.224614 10.569391 - 4750 4.9538022 5.2509475 10.288918 - 4800 4.6976945 4.8107142 9.8299772 - 4850 5.1227936 5.0737571 10.440452 - 4900 4.7580514 4.6375995 9.1971008 - 4950 5.0647601 4.6470735 9.583131 - 5000 5.196231 5.7531491 10.409807 - 5050 5.6691323 5.7163652 12.335701 - 5100 5.3603738 5.4887106 10.961712 - 5150 4.455028 4.6494465 9.8096968 - 5200 4.7596912 4.4804896 9.3762885 - 5250 5.3144927 5.0113772 9.553101 - 5300 5.3445266 4.8262035 9.1220802 - 5350 5.1540657 5.5982676 10.765178 - 5400 5.1773418 5.2684381 10.452351 - 5450 4.8946859 5.3283747 9.8015564 - 5500 5.2009608 4.7183522 9.4558009 - 5550 5.4158589 5.5005458 10.539505 - 5600 4.7196831 5.4181991 9.6439249 - 5650 4.8333571 4.8601728 8.9350189 - 5700 5.4395698 4.9730096 10.669681 - 5750 5.2947443 5.6973259 10.020539 - 5800 5.4391993 5.5255143 10.264969 - 5850 4.9921388 5.2643827 10.217028 - 5900 5.0048643 4.7952641 8.9718929 - 5950 5.1843818 4.5987295 9.6858944 - 6000 5.0343993 4.946933 9.7436708 - 6050 4.6202714 5.3502658 10.752915 - 6100 5.6914422 5.3621964 10.281827 - 6150 5.1928763 5.9652686 10.923881 - 6200 5.0030409 5.2013891 10.056308 - 6250 4.9699876 5.2363753 9.9964211 - 6300 4.9129606 4.4558458 9.0419952 - 6350 4.6623958 4.4078264 8.528649 - 6400 4.9811441 5.1183207 10.261751 - 6450 5.3644017 5.5153937 10.401295 - 6500 5.6674981 5.7427566 11.928777 - 6550 5.1622364 5.3212928 10.067198 - 6600 4.5954278 5.1645397 10.16724 - 6650 4.9192712 5.0413326 9.95656 - 6700 4.6179845 4.5656214 9.3798952 - 6750 4.7287495 4.5071148 8.7890116 - 6800 4.8600442 4.8083512 10.245595 - 6850 5.0515531 5.1609272 10.553855 - 6900 5.1159742 5.1359869 10.594699 - 6950 4.8908884 5.0592418 9.5698704 - 7000 4.7654136 4.7530776 8.9439321 - 7050 4.779293 4.7534957 9.7244349 - 7100 5.2265831 5.6869073 10.32717 - 7150 5.4019177 5.15174 10.457567 - 7200 4.9817102 5.0596098 10.337574 - 7250 5.1836654 5.6065238 10.723108 - 7300 4.2916569 4.457143 8.5419099 - 7350 4.3906104 4.5439294 9.0805415 - 7400 4.998572 5.3386063 10.491418 - 7450 5.1109022 5.0506801 10.636116 - 7500 5.0248381 5.019932 10.217023 - 7550 5.0109265 5.1438717 9.9032426 - 7600 4.6628614 4.6204146 8.9459669 - 7650 4.8930717 5.0650009 10.049331 - 7700 4.9373454 5.6265835 10.210644 - 7750 5.5001067 5.3133253 10.667995 - 7800 5.0816102 5.0125753 10.591986 - 7850 4.9638046 5.1969015 9.9728333 - 7900 4.8438207 4.9217213 8.9978809 - 7950 4.7318805 4.6248537 8.6806596 - 8000 5.2808543 5.2892613 10.932535 - 8050 5.9609722 5.87087 10.47602 - 8100 5.2190231 5.6693244 11.244536 - 8150 5.3481127 5.2849903 10.222845 - 8200 4.7833053 4.7404657 9.2034474 - 8250 4.5461994 4.510467 10.294452 - 8300 4.6025175 4.8332817 8.7967546 - 8350 5.0389897 5.6642908 10.243402 - 8400 4.8414338 4.8925143 9.3653631 - 8450 5.5087429 4.7830361 10.831666 - 8500 5.2678146 5.1697789 9.9105782 - 8550 5.1211843 4.9097801 9.4165956 - 8600 5.8239149 5.0821022 10.803261 - 8650 5.3620154 5.5831747 11.16202 - 8700 5.1625813 4.8791404 10.537681 - 8750 4.5622461 5.0157549 10.013227 - 8800 4.4051517 5.0224553 9.6364273 - 8850 4.1711629 4.635617 8.5470244 - 8900 4.7049907 5.2458435 10.100728 - 8950 4.8568883 5.2360772 9.2306469 - 9000 5.0091899 5.2203574 10.718541 - 9050 5.1037824 4.9022451 10.24271 - 9100 5.0789015 4.9331454 9.173614 - 9150 5.3865455 5.3427553 11.40199 - 9200 5.5089482 5.9423232 10.976063 - 9250 5.1353552 5.0650262 10.040607 - 9300 4.6761948 4.9155175 9.6413722 - 9350 4.4780834 4.3934708 8.7049819 - 9400 4.2561799 4.7906324 9.046134 - 9450 5.6162819 5.2881846 9.9040868 - 9500 5.7554547 5.6111262 10.23849 - 9550 5.4230462 5.5656045 10.908006 - 9600 5.5045685 4.9818892 9.8929535 - 9650 5.0541481 5.0183351 9.5226021 - 9700 4.9712829 5.2395398 9.9996693 - 9750 5.0960017 5.4419775 10.914719 - 9800 5.0790688 5.6378474 10.00789 - 9850 4.9661747 5.114502 9.4585052 - 9900 5.0133498 4.7456254 9.4572653 - 9950 5.3318846 4.6643122 10.096292 - 10000 5.2227687 4.8924305 9.5894615 -Loop time of 4.5628 on 1 procs for 10000 steps with 500 atoms + 50 8.656807 7.9950197 15.884241 + 100 11.492654 12.329741 17.658703 + 150 8.6981119 8.6206624 14.114117 + 200 6.1456927 6.4457399 11.199275 + 250 5.5832485 5.5648091 10.400142 + 300 6.1328799 6.3010248 12.010437 + 350 7.1731722 7.5434426 14.588724 + 400 9.3347098 8.6490053 16.710495 + 450 9.5796766 8.9745197 18.230488 + 500 8.4810279 7.6334377 15.050771 + 550 6.5621497 7.401369 12.711355 + 600 6.5868791 6.4912059 13.361745 + 650 7.8188208 7.1180707 14.27939 + 700 7.6714427 7.8664221 14.845323 + 750 7.1545213 8.1596642 14.255973 + 800 8.1950866 8.6441652 15.642584 + 850 8.5624855 8.4004152 15.303218 + 900 7.2513729 7.5226938 12.951415 + 950 6.9147541 7.4166796 13.712136 + 1000 7.9356665 7.9447497 14.787789 + 1050 8.0049947 8.3262124 15.736553 + 1100 7.4778576 7.8850531 15.063925 + 1150 7.5982598 7.3264091 14.300757 + 1200 7.7140371 7.2955688 14.347757 + 1250 7.4219774 7.0057022 13.701556 + 1300 8.0349765 7.8954305 14.361289 + 1350 7.6041533 8.1862555 15.296344 + 1400 7.7416819 7.7959914 15.162316 + 1450 8.0188314 7.2866705 14.983598 + 1500 7.4473216 7.3994359 14.067676 + 1550 7.8852675 7.3618461 14.061472 + 1600 7.7365655 7.5982634 14.68822 + 1650 8.3347522 8.1032999 16.189298 + 1700 8.021765 7.6018364 14.337751 + 1750 6.8819319 6.5380502 13.166309 + 1800 6.6099094 6.915077 12.331541 + 1850 7.4163951 7.8158695 14.534615 + 1900 8.4061445 8.3757582 15.887245 + 1950 8.1452338 8.4887365 15.059168 + 2000 8.6938353 9.0101284 16.680096 + 2050 7.4587753 7.7917795 15.211311 + 2100 7.0551172 7.110128 14.141606 + 2150 7.0175122 6.6961241 14.279182 + 2200 6.9961187 7.3322415 13.171629 + 2250 7.5170372 7.2002508 13.655891 + 2300 7.5550073 7.889281 15.268156 + 2350 8.6343715 8.1446746 15.343131 + 2400 7.8734662 8.2266284 15.094857 + 2450 8.4135272 8.7207275 16.025335 + 2500 7.2176413 7.863538 16.295816 + 2550 8.1745427 8.093571 14.982008 + 2600 7.3905296 7.033819 13.473161 + 2650 6.7049957 6.4518564 13.109849 + 2700 7.0979639 7.2722444 13.108017 + 2750 8.013824 7.9399712 14.221876 + 2800 8.4370721 8.6814371 16.44629 + 2850 7.8347153 8.1521156 15.561372 + 2900 8.035115 7.8964336 14.867854 + 2950 7.1672845 7.3532206 15.440881 + 3000 7.5346666 6.9003742 14.27777 + 3050 7.3784203 7.3252438 14.047681 + 3100 7.2587022 6.9154856 13.171992 + 3150 7.2711856 7.7599218 15.241926 + 3200 8.5378786 8.4297377 15.866421 + 3250 8.0342828 8.0687328 15.416609 + 3300 7.5984747 7.2012637 13.601468 + 3350 7.3021124 6.9641186 12.646778 + 3400 7.209707 7.8050641 14.085147 + 3450 7.5112359 7.7338405 15.677763 + 3500 8.8355621 8.8289163 16.331319 + 3550 7.9119042 8.47938 14.393274 + 3600 7.4370847 7.2492674 14.933099 + 3650 7.2371175 7.2652477 13.586608 + 3700 7.172453 6.5367899 14.64114 + 3750 7.3950889 7.1264975 14.372124 + 3800 7.7074509 7.5716747 14.839055 + 3850 7.8509762 8.1926443 15.486783 + 3900 8.0742138 7.8584144 14.887115 + 3950 6.9346973 7.8694823 14.666153 + 4000 7.6621984 7.6382651 14.793905 + 4050 7.4090172 7.3118869 14.993099 + 4100 7.6033087 8.3890976 15.461012 + 4150 8.0450732 8.2172794 16.263521 + 4200 7.1723176 6.8215613 12.761291 + 4250 7.1840793 7.219089 14.163744 + 4300 7.1380776 7.5355394 14.487621 + 4350 7.6523602 7.7530752 15.549788 + 4400 7.9503171 8.0947449 15.058755 + 4450 7.5850837 7.5248838 15.796171 + 4500 7.1597196 7.0346482 13.889614 + 4550 7.5588017 7.4473311 14.513886 + 4600 7.1855439 7.7743654 13.928596 + 4650 7.8936012 8.0911603 15.821516 + 4700 7.5437461 8.4762734 15.249242 + 4750 7.5999136 8.0141389 14.942225 + 4800 7.6708678 7.4003145 13.855277 + 4850 7.5902038 7.0718185 14.676038 + 4900 7.6448398 7.7623026 15.013123 + 4950 8.1761651 8.2132532 15.827257 + 5000 7.5310459 7.9710358 14.570133 + 5050 7.3910867 7.9090596 14.644752 + 5100 7.5096472 8.0032554 14.151557 + 5150 7.4930298 7.6627654 14.776418 + 5200 8.0258893 6.9808848 14.80221 + 5250 7.621093 7.5081066 14.18567 + 5300 7.7724131 7.3547437 13.390993 + 5350 7.7141018 7.4182737 15.383453 + 5400 7.5798525 7.604214 13.772184 + 5450 8.1532137 7.7843706 15.636038 + 5500 8.0049611 7.79693 14.435558 + 5550 8.2449821 7.9493856 15.227616 + 5600 8.3248504 7.6677271 14.929828 + 5650 7.7005024 7.8412131 14.508952 + 5700 7.3062546 7.3272456 13.075895 + 5750 7.2476367 7.1095473 14.729012 + 5800 8.302566 8.358882 14.667741 + 5850 8.3481651 7.7985514 15.305433 + 5900 6.6533193 7.1150305 13.497761 + 5950 7.2385939 7.9132287 14.889887 + 6000 7.5594171 7.7167581 14.878921 + 6050 7.5977124 7.583702 15.842984 + 6100 8.1433134 8.1548274 15.253848 + 6150 7.4371297 7.7036444 13.892215 + 6200 7.3807114 7.2270114 14.32622 + 6250 7.5101996 6.7835902 14.62525 + 6300 7.779059 7.0241215 14.008402 + 6350 7.7217303 7.8795697 14.544095 + 6400 8.0987528 8.2649512 15.615863 + 6450 7.5662457 7.4332335 14.174783 + 6500 7.3672018 7.691987 13.757496 + 6550 7.4424935 7.4401054 14.660643 + 6600 8.0670938 8.4028068 15.558513 + 6650 7.9428662 7.5886468 15.814302 + 6700 7.5792547 7.5877961 14.300332 + 6750 6.6732262 7.5855672 14.322929 + 6800 7.2340735 7.6129085 13.010849 + 6850 7.3530804 7.2093837 14.012405 + 6900 8.1335803 8.1621205 14.290907 + 6950 8.0140455 8.0254163 15.242386 + 7000 7.9944794 8.1150205 15.343835 + 7050 7.6449634 8.4930222 16.254105 + 7100 8.1486038 7.5521474 14.659373 + 7150 6.9146032 7.1979211 13.220697 + 7200 7.1472024 6.8585436 13.747498 + 7250 7.0570799 7.1226848 13.576252 + 7300 7.5713738 7.5064849 14.195069 + 7350 8.6995152 8.4776231 15.983028 + 7400 8.0043956 8.3894875 16.583907 + 7450 7.6606913 7.6695256 13.758723 + 7500 6.925632 7.1358864 13.882849 + 7550 7.284765 7.4400093 12.797499 + 7600 7.1815013 7.0465795 14.661597 + 7650 9.0926556 8.6982979 16.243272 + 7700 9.0289976 8.2542699 15.359908 + 7750 7.6042308 7.350186 15.701097 + 7800 7.7931461 7.5777572 14.397664 + 7850 6.9603382 6.7910235 14.020762 + 7900 7.0994051 6.7555761 13.020541 + 7950 7.4253662 7.0888087 15.177881 + 8000 8.0943311 8.5234668 15.990661 + 8050 7.8770545 8.1329374 14.434819 + 8100 7.114341 7.9621662 15.488984 + 8150 7.6483959 7.7800045 14.790885 + 8200 6.8915301 7.4275666 14.360578 + 8250 6.8943728 7.4597132 13.852787 + 8300 7.5013271 8.0231338 14.983933 + 8350 7.285471 7.5175898 15.318651 + 8400 8.0954536 8.3126472 15.494494 + 8450 7.7122605 7.4228532 15.422058 + 8500 8.0793058 7.077081 14.736069 + 8550 7.1928433 6.8056774 13.691643 + 8600 7.0377566 7.3074361 14.141988 + 8650 7.3824217 7.4739032 14.679069 + 8700 7.7684482 8.1554503 15.191035 + 8750 7.9590885 8.1135479 14.338724 + 8800 8.1231133 7.7860088 15.403904 + 8850 8.5000448 8.1024052 15.173116 + 8900 7.3845853 7.9495964 14.619746 + 8950 7.5818306 7.2248015 14.621207 + 9000 7.2164673 6.6633348 15.609622 + 9050 7.5851603 8.0836264 15.022988 + 9100 7.8771779 7.6350639 14.077462 + 9150 7.6077035 6.8475422 14.315993 + 9200 7.6583735 7.5077759 14.569883 + 9250 7.5263046 7.7028057 14.57854 + 9300 7.2162602 8.053893 16.02041 + 9350 8.3756477 8.1996826 14.70403 + 9400 7.7634122 7.5041574 13.936959 + 9450 7.3067071 7.7438443 14.542518 + 9500 7.4048127 7.44049 14.821218 + 9550 7.2884669 7.9974016 14.367535 + 9600 7.4198667 7.9510424 15.713394 + 9650 7.9099018 8.0161955 15.006711 + 9700 7.3372719 7.419692 14.320242 + 9750 7.2075957 7.3109181 14.541501 + 9800 7.6617849 7.7279899 15.018225 + 9850 7.6595385 7.138483 14.400928 + 9900 7.1440851 7.3065973 12.81291 + 9950 7.5757356 7.3889652 14.59353 + 10000 8.5866601 8.347723 16.125389 +Loop time of 3.74766 on 1 procs for 10000 steps with 500 atoms -Performance: 946786.828 tau/day, 2191.636 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1152718.368 tau/day, 2668.330 timesteps/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.70711 | 0.70711 | 0.70711 | 0.0 | 15.50 -Neigh | 2.7689 | 2.7689 | 2.7689 | 0.0 | 60.69 -Comm | 0.30715 | 0.30715 | 0.30715 | 0.0 | 6.73 -Output | 0.0036616 | 0.0036616 | 0.0036616 | 0.0 | 0.08 -Modify | 0.67113 | 0.67113 | 0.67113 | 0.0 | 14.71 -Other | | 0.1048 | | | 2.30 +Pair | 0.64903 | 0.64903 | 0.64903 | 0.0 | 17.32 +Neigh | 2.2534 | 2.2534 | 2.2534 | 0.0 | 60.13 +Comm | 0.22293 | 0.22293 | 0.22293 | 0.0 | 5.95 +Output | 0.0034931 | 0.0034931 | 0.0034931 | 0.0 | 0.09 +Modify | 0.53533 | 0.53533 | 0.53533 | 0.0 | 14.28 +Other | | 0.08346 | | | 2.23 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 905 ave 905 max 905 min +Nghost: 919 ave 919 max 919 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3340 ave 3340 max 3340 min +Neighs: 3662 ave 3662 max 3662 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 3340 -Ave neighs/atom = 6.68 -Neighbor list builds = 4580 +Total # of neighbors = 3662 +Ave neighs/atom = 7.324 +Neighbor list builds = 4480 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:03 diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 index 7a2c553fcf..2e2d9989dd 100644 --- a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 +++ b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 @@ -52,233 +52,233 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes Step c_1_press[1] c_1_press[2] c_1_press[3] 0 6.3937851 7.0436438 6.4461087 - 50 7.9020345 7.303289 14.733929 - 100 8.3214325 8.385843 13.166247 - 150 5.7168419 5.6083988 9.7224198 - 200 3.8875348 4.0840705 7.9912973 - 250 4.2933724 4.2410519 7.7200953 - 300 4.5452314 4.2434949 8.6709832 - 350 5.446489 5.6166962 11.300536 - 400 6.0682558 5.7787878 12.106852 - 450 5.3884296 5.5066688 9.9100012 - 500 4.8046418 4.7115986 9.9769201 - 550 4.9043933 4.6240966 9.319336 - 600 4.6843238 4.9571246 9.5325487 - 650 5.1952989 5.195648 9.6187047 - 700 5.4163364 5.2938289 10.136655 - 750 5.6723178 5.0670261 11.415221 - 800 5.9379901 5.6402916 10.815209 - 850 5.0695389 5.3021432 10.742859 - 900 4.6498961 4.7111912 9.8453525 - 950 4.4811637 5.1701321 9.4217645 - 1000 4.750149 4.2420768 9.3510788 - 1050 4.5973376 5.2046787 9.8633025 - 1100 4.7879516 4.9051338 9.8658577 - 1150 5.0528775 5.5048673 10.110905 - 1200 4.992684 5.2482046 9.9610521 - 1250 4.8475843 4.8499105 9.575365 - 1300 5.2930179 5.0593567 10.869332 - 1350 5.4722311 5.0830422 10.69342 - 1400 4.8165864 4.9851485 10.042141 - 1450 4.6276548 4.5643142 9.2306057 - 1500 5.0197119 4.5470582 8.7204541 - 1550 4.878215 5.158312 10.264148 - 1600 5.4917782 5.3121766 10.273923 - 1650 5.4381825 5.1698438 9.9823968 - 1700 4.9206398 5.2852701 9.5806048 - 1750 4.9226742 4.7164231 8.932911 - 1800 4.9733613 4.8776709 9.6638069 - 1850 5.1327098 4.8503755 10.170281 - 1900 5.9114024 6.0045781 10.515973 - 1950 5.2332897 5.7899133 10.436353 - 2000 5.286098 5.3874673 10.124669 - 2050 5.0167541 5.490974 9.6476751 - 2100 5.3933017 5.372036 9.7187857 - 2150 4.8288683 4.7937794 9.2252452 - 2200 5.0760371 4.8515447 9.8373704 - 2250 5.5626387 5.5509581 10.274505 - 2300 5.1009883 4.9400598 10.300516 - 2350 5.3148808 5.4689154 9.9240269 - 2400 4.8720251 4.9341152 10.32893 - 2450 5.1964062 5.394913 9.6729737 - 2500 4.9715986 5.1500527 10.925999 - 2550 5.1240848 4.3358732 9.9783677 - 2600 4.7387276 4.3732544 9.4545219 - 2650 4.6787161 4.7001729 9.4697272 - 2700 5.5549736 5.4437977 10.581898 - 2750 5.523176 5.0416156 10.338311 - 2800 5.3864512 5.439205 10.079435 - 2850 5.5675261 5.2310133 10.524415 - 2900 5.2628013 5.3641439 10.160587 - 2950 4.7300407 4.6838026 8.9617691 - 3000 5.1744361 4.5005726 10.487918 - 3050 5.2239211 5.3030573 10.376913 - 3100 5.1016236 5.0700451 9.4697833 - 3150 5.0661402 5.142376 9.5591223 - 3200 5.397775 4.9229072 10.389504 - 3250 5.5515257 5.2365437 10.265586 - 3300 5.844715 5.2552463 10.065811 - 3350 4.888658 5.0636003 10.129015 - 3400 4.55264 5.0703435 8.7178922 - 3450 4.992088 5.2487278 10.087295 - 3500 5.3469913 4.785277 9.8944509 - 3550 5.217282 5.3011196 9.6306807 - 3600 5.8928519 4.9717327 10.897022 - 3650 6.0118006 5.9046823 11.2352 - 3700 5.0667885 5.2572827 10.266895 - 3750 4.8133435 4.8991016 9.4760522 - 3800 4.5125756 4.8295067 9.0226716 - 3850 4.4651224 4.678168 8.7474636 - 3900 4.9811965 4.687682 9.0547397 - 3950 5.2387906 5.4772104 10.416997 - 4000 5.3576384 5.896421 10.524538 - 4050 5.8265842 5.7449599 10.527804 - 4100 5.2276111 5.1866643 10.1139 - 4150 5.2739201 4.8869905 9.5700647 - 4200 4.7943987 4.4305245 8.8436208 - 4250 4.9285996 4.9591754 10.121985 - 4300 5.5289613 6.0688348 10.898698 - 4350 5.6673111 5.3636174 10.569902 - 4400 4.7882862 5.3060196 10.050009 - 4450 5.1309456 4.9776646 9.8804906 - 4500 5.0629205 4.7277565 8.7584435 - 4550 5.1009496 4.8110658 9.4666416 - 4600 5.5858872 5.4123191 12.263621 - 4650 5.5585654 5.8537188 10.258869 - 4700 4.8064416 5.060519 10.153314 - 4750 4.7181218 5.0631685 9.3624778 - 4800 4.871496 4.8872111 9.7435175 - 4850 4.8297469 4.6464864 9.6852358 - 4900 5.5682142 5.5530971 10.073983 - 4950 5.1322491 5.3402989 10.283117 - 5000 5.4516954 5.6198027 11.223665 - 5050 5.1488128 5.1092478 10.375804 - 5100 4.4000207 4.7355267 9.5152048 - 5150 4.6501804 5.0426405 9.5383808 - 5200 4.8589325 4.9719089 8.8114996 - 5250 5.0343815 4.8677968 10.967149 - 5300 5.6710156 5.5661349 11.436985 - 5350 5.2243912 5.101865 9.9427717 - 5400 4.3337053 4.6325695 9.6917273 - 5450 4.6217314 5.0129144 9.1988349 - 5500 5.1014594 4.7848497 10.516995 - 5550 5.0465061 4.9173385 9.3561229 - 5600 4.8643636 4.860697 10.428496 - 5650 5.6536439 5.4434563 10.014098 - 5700 4.9734376 4.7193345 9.5610177 - 5750 5.3414745 5.148175 11.048378 - 5800 5.4363776 5.0286279 10.85538 - 5850 5.1060233 5.1350774 9.3190058 - 5900 4.5611096 4.4980661 8.8914749 - 5950 4.4264357 4.7757911 8.4601102 - 6000 5.059237 5.6791366 10.779186 - 6050 5.3216769 5.8043231 10.290497 - 6100 5.0261845 5.3700963 10.430661 - 6150 5.8132491 5.5245642 10.675176 - 6200 5.2346131 5.21174 10.332249 - 6250 5.3756188 4.787094 9.7496811 - 6300 5.2054751 4.7341501 10.034542 - 6350 5.1908834 4.9041004 9.2702025 - 6400 4.2876866 4.3860725 9.3793733 - 6450 5.1264657 4.8049065 9.9620589 - 6500 5.019625 5.4901247 9.821544 - 6550 5.3251841 5.3680612 10.021716 - 6600 5.2494437 4.8680991 9.5942134 - 6650 5.1676116 5.6642827 9.8496995 - 6700 5.423067 5.4226985 10.171776 - 6750 4.9274053 5.3926204 9.8502911 - 6800 4.9887802 5.0472917 10.111779 - 6850 4.7201661 4.83946 9.6275293 - 6900 4.6270723 4.3137963 9.9911883 - 6950 4.7942567 4.8427671 9.6135269 - 7000 5.0437851 5.1894655 9.8059441 - 7050 5.4225853 5.6730348 10.380611 - 7100 5.3526725 5.366095 10.809916 - 7150 5.4601926 5.288364 10.565143 - 7200 5.1693092 5.2974578 9.849408 - 7250 4.636056 4.9049993 8.886325 - 7300 4.3959701 4.329844 9.2339636 - 7350 4.565932 4.5362817 9.4502211 - 7400 4.8815031 5.2467956 9.533884 - 7450 5.0423354 5.4958195 10.746164 - 7500 5.4986547 5.4120911 10.642538 - 7550 4.8194458 4.6515196 9.3519793 - 7600 4.3485953 4.9262925 9.2856337 - 7650 4.6044397 4.8926749 9.1169078 - 7700 4.887369 5.14193 10.058145 - 7750 5.5487873 5.5141636 11.432779 - 7800 5.4104699 5.5487467 11.192853 - 7850 4.854184 5.057851 9.6193733 - 7900 4.6510371 4.6445148 9.5905654 - 7950 4.9814759 4.7704719 9.4965789 - 8000 4.7758292 5.1937876 9.4849264 - 8050 4.7782452 4.5663494 9.7289633 - 8100 4.8225098 5.3648384 9.5979339 - 8150 6.0148826 5.3649476 11.154587 - 8200 5.827507 5.5169147 10.572628 - 8250 5.0297257 5.1234338 9.3020411 - 8300 4.6046603 4.5570973 8.8827391 - 8350 5.3644712 5.1981202 10.229824 - 8400 5.1883813 5.4376828 9.9731365 - 8450 5.3046097 5.7491798 11.164114 - 8500 5.2650074 5.1202378 10.749497 - 8550 4.7905964 5.2786974 10.550609 - 8600 4.617429 4.7393959 9.0461214 - 8650 4.6256633 4.5693007 9.3443004 - 8700 4.7009411 4.030803 8.9360375 - 8750 5.3789708 4.760461 9.8339628 - 8800 5.7463414 5.4243514 10.470581 - 8850 5.157278 5.5842305 11.486137 - 8900 5.0475937 5.1205189 10.086114 - 8950 4.5184928 4.7852537 9.5368998 - 9000 4.5055459 4.9449201 9.4658539 - 9050 5.0035206 4.9128749 9.0698534 - 9100 4.821598 4.8336838 9.3036301 - 9150 5.4258294 5.6834484 10.695099 - 9200 6.3446945 5.3907995 11.225169 - 9250 4.8853033 5.4945962 9.8970725 - 9300 4.6751599 4.9974483 9.754605 - 9350 4.8758504 4.905638 9.4632169 - 9400 4.7936798 4.9838949 10.272661 - 9450 5.0815525 5.4520368 9.6176533 - 9500 5.6312632 5.5596893 10.352406 - 9550 5.0373182 5.0675577 10.549761 - 9600 4.9424044 4.7441107 9.6055995 - 9650 4.4176445 4.6896883 8.9482316 - 9700 4.8480419 4.9664903 10.140515 - 9750 5.0869492 5.6569476 10.616019 - 9800 5.6557237 5.4549563 10.34766 - 9850 5.4099086 5.6741059 10.187811 - 9900 4.8200517 4.931253 9.0858362 - 9950 4.6887887 4.9860091 10.703951 - 10000 5.266225 5.2694816 9.5314566 -Loop time of 2.5963 on 4 procs for 10000 steps with 500 atoms + 50 8.656807 7.9950197 15.884241 + 100 11.492654 12.329741 17.658703 + 150 8.6981119 8.6206624 14.114117 + 200 6.1456927 6.4457399 11.199275 + 250 5.5832485 5.5648091 10.400142 + 300 6.1328799 6.3010248 12.010437 + 350 7.1731722 7.5434426 14.588724 + 400 9.3347098 8.6490053 16.710495 + 450 9.5796766 8.9745197 18.230488 + 500 8.4810279 7.6334377 15.050771 + 550 6.5621497 7.401369 12.711355 + 600 6.5868791 6.4912059 13.361745 + 650 7.8188208 7.1180707 14.27939 + 700 7.6714427 7.8664221 14.845323 + 750 7.1545214 8.1596642 14.255973 + 800 8.1950867 8.6441653 15.642584 + 850 8.5624856 8.4004153 15.303218 + 900 7.2513726 7.522694 12.951416 + 950 6.9147537 7.4166804 13.712135 + 1000 7.9356647 7.9447497 14.787788 + 1050 8.0049909 8.3262071 15.736553 + 1100 7.47785 7.8850623 15.063921 + 1150 7.5982542 7.3264305 14.300792 + 1200 7.7141298 7.2955704 14.347839 + 1250 7.421808 7.0057566 13.701565 + 1300 8.0349263 7.8960785 14.360692 + 1350 7.6034411 8.1859894 15.296327 + 1400 7.7403226 7.7959668 15.155558 + 1450 8.0224022 7.2883482 14.979638 + 1500 7.4472686 7.4123823 14.065575 + 1550 7.8838674 7.3268327 14.0089 + 1600 7.7051065 7.6970609 15.025602 + 1650 8.3761114 7.8808173 16.143239 + 1700 7.8493638 7.9974325 15.369229 + 1750 6.7616091 6.9586731 13.253666 + 1800 6.7881829 6.4387333 13.293849 + 1850 7.4819924 8.113677 15.259022 + 1900 7.7619407 7.345373 14.252099 + 1950 9.1160797 8.6024027 16.442885 + 2000 8.8133522 8.1946233 15.676227 + 2050 7.9252468 7.5817269 14.615024 + 2100 7.3824657 7.2766684 15.063532 + 2150 6.8894956 6.7372708 13.607409 + 2200 7.039392 6.685916 13.545476 + 2250 8.0218429 7.5526941 15.263216 + 2300 8.0069299 7.9230893 16.349675 + 2350 7.8564415 8.2913478 14.62257 + 2400 7.4027437 7.0289244 14.244477 + 2450 8.1596868 6.9974968 13.956696 + 2500 7.3792516 6.7751363 13.897864 + 2550 8.7661201 7.9457114 15.3879 + 2600 8.3077502 7.4606043 15.518229 + 2650 7.5270266 8.1888278 14.833414 + 2700 7.9433204 7.872351 15.415577 + 2750 6.9284646 7.2785928 14.175083 + 2800 7.5239578 7.4370418 13.774583 + 2850 6.8456524 7.1993417 13.82663 + 2900 7.9547454 7.8797239 14.967569 + 2950 8.1366854 7.989168 15.722064 + 3000 7.7915591 7.7902194 14.887574 + 3050 8.3076915 8.5022034 15.966604 + 3100 7.3679745 7.2951683 15.032507 + 3150 6.3983597 7.1922179 14.248095 + 3200 7.3135998 7.6677326 14.588216 + 3250 7.7051677 7.4126323 13.935215 + 3300 7.8377055 7.7808126 15.481713 + 3350 8.4304815 8.5666028 14.52102 + 3400 8.090996 7.722647 15.150921 + 3450 8.3389456 7.5739975 14.33015 + 3500 7.6623037 7.2930598 14.361376 + 3550 7.6117545 6.9106485 13.851755 + 3600 7.1508283 7.6269826 13.535534 + 3650 7.4910852 7.9176295 15.691413 + 3700 8.4802801 8.6324769 16.762136 + 3750 7.022402 7.3282804 14.110888 + 3800 7.5627539 7.0503911 14.55662 + 3850 7.2787215 7.2608067 15.046768 + 3900 7.5355799 6.4532442 14.167082 + 3950 8.048962 7.8525579 15.059109 + 4000 7.3175513 8.1005178 14.269317 + 4050 7.520408 8.2682863 14.522748 + 4100 7.6146474 7.7910616 15.199754 + 4150 7.3099191 7.3588162 14.685704 + 4200 7.7659083 7.2886996 14.33525 + 4250 7.5326919 7.4415236 13.874457 + 4300 7.6950275 8.0507821 14.302796 + 4350 7.7170173 8.8246914 14.911061 + 4400 8.0055097 8.4924898 16.225929 + 4450 7.4405645 8.6425584 14.0991 + 4500 6.4050093 6.813939 13.138703 + 4550 6.47962 7.1644972 14.236311 + 4600 7.8672141 7.2404922 15.653959 + 4650 8.1942529 7.4061361 14.232369 + 4700 7.8827633 7.9150952 15.400505 + 4750 7.5095565 7.5093531 15.016387 + 4800 7.75753 7.5830004 14.189254 + 4850 7.840715 7.4954187 15.121937 + 4900 7.5058956 7.5009855 13.389342 + 4950 7.9778116 7.5810052 14.869835 + 5000 8.0941013 7.5222021 15.321999 + 5050 8.6041139 8.3498159 16.208856 + 5100 7.8357702 7.8500124 14.954782 + 5150 8.1036917 7.5357815 15.714879 + 5200 7.4868525 7.4885485 14.167469 + 5250 6.9392666 6.3711563 13.014779 + 5300 7.7294001 7.5681854 14.60363 + 5350 8.2947591 7.5597033 15.076707 + 5400 7.8365134 8.3559985 14.451289 + 5450 7.6577176 7.8573581 14.649332 + 5500 7.6344288 7.6731281 14.411212 + 5550 7.2854884 7.2377463 14.580478 + 5600 7.6332558 7.5037409 14.809068 + 5650 7.2491454 7.5479013 15.196638 + 5700 7.5027918 8.0434388 14.006705 + 5750 8.4679702 7.2893309 15.600406 + 5800 8.11675 8.7790839 15.150116 + 5850 7.8571033 7.1044939 14.730559 + 5900 7.4555155 6.8841813 13.743156 + 5950 7.4269873 7.4363562 13.722307 + 6000 7.014144 7.2841802 14.010536 + 6050 8.2802859 8.741796 16.724881 + 6100 7.9607544 8.2594316 14.965005 + 6150 7.7505098 7.6437264 14.941281 + 6200 7.2637841 7.2845655 14.922083 + 6250 7.4781943 7.3184749 14.627774 + 6300 7.0053246 7.6973025 14.77968 + 6350 6.9682271 7.2193417 13.261589 + 6400 7.6344736 7.5178683 15.586197 + 6450 8.1803746 8.9186636 15.298001 + 6500 7.9535931 8.0466048 15.058292 + 6550 8.056327 8.7108507 15.645091 + 6600 7.3980755 7.087917 13.188502 + 6650 7.3835052 7.2608077 13.95146 + 6700 7.65293 7.0795957 13.742847 + 6750 7.3562754 7.9842502 14.9349 + 6800 8.2494698 8.1508069 15.314676 + 6850 8.1303284 7.8202726 14.50709 + 6900 6.8743362 7.177725 13.485731 + 6950 7.9101459 7.9096716 14.503653 + 7000 7.8164436 8.3236187 16.081817 + 7050 7.7467975 8.7347369 14.9306 + 7100 7.7324222 7.1489428 14.130705 + 7150 6.7791769 6.9011542 14.121399 + 7200 7.6561999 7.5106057 15.234413 + 7250 8.1336506 8.2347678 15.24865 + 7300 6.9098706 7.1934869 14.762268 + 7350 7.1656572 7.7495163 13.867435 + 7400 7.4777956 7.0012888 14.888226 + 7450 8.3176523 7.7845549 15.400925 + 7500 8.2660801 7.5249967 15.313452 + 7550 7.8682936 7.2724016 15.760637 + 7600 7.3975227 7.5654528 13.588662 + 7650 6.7264804 7.1183131 13.219998 + 7700 7.5072355 7.5540796 15.22008 + 7750 7.7421897 8.0113389 14.385238 + 7800 7.6120438 7.9292888 14.66559 + 7850 8.1731646 7.7092319 15.005626 + 7900 8.2285993 8.0637538 15.54714 + 7950 7.7466424 8.3179588 15.10088 + 8000 6.9988726 7.2092201 12.502859 + 8050 7.0919479 7.0585849 14.613424 + 8100 8.0428791 7.8888417 15.945665 + 8150 8.5677024 8.6618742 15.592526 + 8200 7.5972541 7.6902215 14.030522 + 8250 6.8185307 7.1945156 14.452569 + 8300 7.6384046 7.9698235 13.64607 + 8350 7.8378987 7.547662 15.437631 + 8400 8.2496937 7.8279926 14.684647 + 8450 7.5583846 7.5449624 13.393606 + 8500 7.9690263 7.4398188 15.172533 + 8550 8.9148619 8.1181912 14.965998 + 8600 7.9055582 7.8323691 14.778383 + 8650 7.846331 7.3302071 13.812249 + 8700 7.2669615 6.9949093 14.232954 + 8750 7.7494364 7.4431371 13.748379 + 8800 7.9660017 7.6941365 14.366261 + 8850 7.6599154 7.8343017 14.753737 + 8900 7.623307 7.5207726 15.324822 + 8950 7.4784899 7.7901163 15.290832 + 9000 7.93144 8.1349231 16.08637 + 9050 7.7550193 7.6966669 14.554758 + 9100 7.7952657 7.6029648 13.828782 + 9150 7.2915866 7.2140714 13.882209 + 9200 6.8619177 7.2210075 13.702975 + 9250 8.0756482 7.5893593 15.954582 + 9300 8.022774 7.5747016 14.507683 + 9350 7.4993526 8.1111805 14.917379 + 9400 8.8254745 8.0723829 15.717736 + 9450 7.1983725 7.6626286 13.97487 + 9500 7.0602895 7.6733732 13.883137 + 9550 6.5519083 7.4242978 13.607039 + 9600 8.4732891 7.4177194 15.533846 + 9650 8.9193417 8.5982503 16.110043 + 9700 7.8935173 7.8222315 14.42615 + 9750 7.2393047 7.545224 14.557362 + 9800 6.8495209 7.0841522 13.812737 + 9850 6.9791315 7.5743519 13.013286 + 9900 7.4984681 7.8699746 14.977208 + 9950 8.2030761 8.9314031 17.23834 + 10000 9.3670418 8.2034985 15.902349 +Loop time of 1.5138 on 4 procs for 10000 steps with 500 atoms -Performance: 1663904.185 tau/day, 3851.630 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2853736.392 tau/day, 6605.871 timesteps/s +98.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.28841 | 0.29049 | 0.29324 | 0.3 | 11.19 -Neigh | 1.0622 | 1.078 | 1.0899 | 1.0 | 41.52 -Comm | 0.55877 | 0.56907 | 0.58702 | 1.4 | 21.92 -Output | 0.0028131 | 0.0034448 | 0.0052423 | 1.8 | 0.13 -Modify | 0.54339 | 0.54747 | 0.54917 | 0.3 | 21.09 -Other | | 0.1078 | | | 4.15 +Pair | 0.16778 | 0.17518 | 0.17885 | 1.0 | 11.57 +Neigh | 0.55898 | 0.57272 | 0.59026 | 1.6 | 37.83 +Comm | 0.31971 | 0.33993 | 0.36759 | 3.1 | 22.46 +Output | 0.003036 | 0.0033901 | 0.0042133 | 0.8 | 0.22 +Modify | 0.34512 | 0.35303 | 0.35965 | 0.9 | 23.32 +Other | | 0.06956 | | | 4.60 -Nlocal: 125 ave 128 max 121 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 453.75 ave 460 max 450 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Neighs: 845 ave 874 max 787 min -Histogram: 1 0 0 0 0 0 0 1 1 1 +Nlocal: 125 ave 132 max 121 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Nghost: 478 ave 488 max 470 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 915.25 ave 981 max 889 min +Histogram: 3 0 0 0 0 0 0 0 0 1 -Total # of neighbors = 3380 -Ave neighs/atom = 6.76 -Neighbor list builds = 4592 +Total # of neighbors = 3661 +Ave neighs/atom = 7.322 +Neighbor list builds = 4485 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 index 726ef62179..2c13448192 100644 --- a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 +++ b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 @@ -1,2 +1,281 @@ LAMMPS (22 Sep 2017) -Total wall time: 0:00:02 +# uniaxial NVT deformation of WCA fluid + +units lj +atom_style atomic + + +pair_style lj/cut 1.122562 +read_data data.wca + orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 500 atoms + reading velocities ... + 500 velocities +pair_coeff 1 1 1.0 1.0 +pair_modify shift yes + +neighbor 0.5 bin +neigh_modify delay 0 + +change_box all triclinic + triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0) + +fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5 + +fix 2 all momentum 100 linear 1 1 1 + +#dump 1 all atom 25 dump.lammpstrj + +#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs + +thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3] + +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.62256 + ghost atom cutoff = 1.62256 + binsize = 0.811281, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes +Step c_1_press[1] c_1_press[2] c_1_press[3] + 0 6.3937851 7.0436438 6.4461087 + 50 10.369902 10.999889 6.5437384 + 100 12.411384 13.145871 7.8892802 + 150 12.88182 12.114068 7.5155182 + 200 10.375571 10.979773 6.5624056 + 250 10.158901 10.251273 5.4525068 + 300 10.011314 9.8371382 5.4031393 + 350 9.4890008 9.7992108 5.054963 + 400 9.1715116 9.2647886 4.9600208 + 450 9.8495961 9.3353483 4.986786 + 500 9.5903809 8.576173 4.8252116 + 550 8.8057509 9.7152078 4.9089022 + 600 8.9743682 10.031277 4.8924072 + 650 10.233852 9.3059527 5.1977058 + 700 9.2361906 9.6439971 5.0923763 + 750 10.449751 9.5911465 5.2548714 + 800 9.8366857 9.9873885 4.9456956 + 850 10.266351 9.9620134 5.0602713 + 900 9.6325813 9.3910946 5.1466624 + 950 9.1911919 9.1519006 4.8275345 + 1000 9.2871712 9.8508501 5.2674099 + 1050 9.7052035 10.291793 5.160359 + 1100 9.9425552 10.361827 5.5520484 + 1150 10.377563 10.26588 5.5997436 + 1200 9.6368269 10.354413 5.4137873 + 1250 9.2071055 9.1706334 4.9800411 + 1300 9.7140516 8.7257777 4.8536943 + 1350 10.145983 9.8247797 4.8921813 + 1400 9.1998975 9.6935675 5.2269871 + 1450 9.4838136 8.9035726 4.6867121 + 1500 9.066389 9.811658 4.8875316 + 1550 10.007083 9.8946118 5.204609 + 1600 9.722137 9.9291588 5.326712 + 1650 9.7424614 9.6995966 5.3577819 + 1700 9.7185135 9.5922931 5.385856 + 1750 9.6368481 8.1414594 5.0046079 + 1800 9.8065782 9.6798036 4.92473 + 1850 9.0463737 10.024205 5.6495695 + 1900 9.0774484 10.527582 5.0363426 + 1950 9.1691461 10.049703 4.8517514 + 2000 9.7619602 10.049532 5.2088038 + 2050 9.9203348 9.8056395 5.7699852 + 2100 9.1455665 9.5864018 5.1410542 + 2150 8.8501135 9.7917307 5.141824 + 2200 9.1433685 9.8168548 5.1742441 + 2250 9.3248968 10.454532 5.5456356 + 2300 10.210505 9.361499 5.0935226 + 2350 9.5041186 9.598986 5.2451005 + 2400 8.968896 9.2811921 4.7799868 + 2450 9.8201159 10.133892 4.9981817 + 2500 9.4421084 9.7875766 5.4124809 + 2550 9.6410643 9.9148309 5.0603288 + 2600 9.3810676 9.5346849 5.3233836 + 2650 9.2340337 8.7233538 5.0361302 + 2700 9.405597 9.7848488 4.7537042 + 2750 9.9447412 9.2366502 4.9736459 + 2800 10.189443 9.452684 5.624362 + 2850 9.6680124 9.0941543 5.0101469 + 2900 8.4350889 9.1595018 4.7706866 + 2950 9.0056117 9.3498593 4.7655963 + 3000 9.4795416 9.7400747 5.4705868 + 3050 9.6605264 9.4558374 5.1240166 + 3100 9.681451 9.7966554 5.3174458 + 3150 9.7887528 9.7371194 4.9349103 + 3200 9.9720054 9.5592538 5.2306417 + 3250 10.185023 9.9436037 5.4127312 + 3300 9.9670676 9.6069307 5.026261 + 3350 9.0090411 9.5975249 4.8881019 + 3400 9.6535707 9.748683 4.9933873 + 3450 9.7774977 9.7570511 4.8512619 + 3500 9.7250053 10.36386 5.4057249 + 3550 9.567788 9.773413 5.3936671 + 3600 9.2094148 9.0211247 5.2328675 + 3650 9.3512098 9.73407 4.576624 + 3700 9.159074 9.2611591 5.2996448 + 3750 9.4772798 8.9792211 5.1007079 + 3800 9.3898357 9.1150609 5.2126508 + 3850 9.2466312 9.1460651 4.867472 + 3900 9.9316993 9.3061137 5.1219265 + 3950 9.2550913 9.780254 5.371885 + 4000 10.005356 9.7328972 5.2535791 + 4050 9.5228242 9.5134113 5.4181393 + 4100 9.576808 10.082425 5.1272491 + 4150 10.20265 9.6667058 5.529118 + 4200 9.9443671 10.09427 5.6163734 + 4250 9.4956875 9.9462818 5.0820085 + 4300 10.350144 10.003702 5.1621505 + 4350 10.119486 9.8691507 5.4913457 + 4400 9.4991604 10.516185 5.2512264 + 4450 9.0812854 9.2835603 5.1695714 + 4500 9.7538478 8.5298834 4.5954607 + 4550 9.8920394 9.3581299 5.202587 + 4600 9.2694921 9.3338291 5.201958 + 4650 10.925818 9.5062049 4.8694531 + 4700 11.020014 10.130224 5.582409 + 4750 9.5005142 9.3571561 5.456739 + 4800 9.6670147 9.6628702 5.0451252 + 4850 9.134147 9.1308788 4.7950594 + 4900 9.7466206 8.6171443 4.8716275 + 4950 9.0397505 9.1996036 5.2010502 + 5000 9.6898652 9.8914655 5.3959279 + 5050 10.06771 9.7523891 5.3690408 + 5100 10.000963 9.6279379 5.4077384 + 5150 9.8686159 10.179702 5.0686824 + 5200 9.8866247 9.725152 5.4350049 + 5250 9.2068346 10.214424 5.3187713 + 5300 9.713992 9.8069045 5.496359 + 5350 9.423852 9.364085 5.2144606 + 5400 9.4350241 9.5584633 5.0339001 + 5450 10.555124 10.784922 5.1938072 + 5500 9.4147344 10.33187 5.4360602 + 5550 9.8514653 9.6575827 5.4959779 + 5600 9.3138107 9.6592624 4.941387 + 5650 9.1224809 8.7112257 5.0435936 + 5700 8.8289158 10.749686 4.8916132 + 5750 9.7200279 10.030606 5.2033161 + 5800 9.8439873 9.6289015 5.5131934 + 5850 9.6257294 9.4128988 4.9196038 + 5900 9.7490214 9.5776313 5.0301815 + 5950 9.1430855 10.108944 5.1406243 + 6000 9.3358644 9.5633737 4.9787073 + 6050 9.4432774 8.9464304 5.1466052 + 6100 8.8878373 9.5048946 4.9190238 + 6150 9.6451898 9.2419823 5.0159841 + 6200 9.5042173 8.9414307 5.2634247 + 6250 9.0896505 9.7230651 5.3340322 + 6300 8.8100599 8.8781352 5.4117914 + 6350 9.3104601 9.0233294 5.3136432 + 6400 9.368101 9.6387362 4.7833216 + 6450 10.334343 9.8384149 5.3606204 + 6500 9.8824036 10.022627 6.0857086 + 6550 9.7034443 10.026765 5.17604 + 6600 9.3757845 9.899268 5.2301359 + 6650 10.540821 10.4343 5.5287065 + 6700 9.6317649 9.8923579 5.6045768 + 6750 9.5982772 10.07897 5.1221451 + 6800 10.239883 10.189967 5.3167447 + 6850 10.017271 9.7680902 5.229621 + 6900 9.6200416 10.129301 5.1998759 + 6950 9.0361417 8.923798 5.1652612 + 7000 9.3153521 9.063054 4.6860773 + 7050 8.6434091 9.0363436 4.7811975 + 7100 9.4955395 9.3830541 5.022538 + 7150 9.3392402 9.1847119 5.1544622 + 7200 9.4676321 9.8370036 4.8854442 + 7250 9.5115882 10.350324 4.9780525 + 7300 9.6025583 9.6247917 5.473794 + 7350 9.8919524 10.049446 4.9816931 + 7400 9.6814319 9.9410894 5.265078 + 7450 9.4130955 10.191436 5.2531256 + 7500 9.8114668 8.8461635 5.0562894 + 7550 10.321567 9.4730124 5.2043655 + 7600 9.5059024 9.8330367 5.0749721 + 7650 10.067084 10.606423 5.5598818 + 7700 10.896159 10.084281 5.5159718 + 7750 9.754306 10.162301 5.2475876 + 7800 9.7278145 9.801009 5.0685504 + 7850 9.8639905 10.323104 5.2458864 + 7900 9.7246799 9.1377357 5.1841319 + 7950 10.381792 9.6977533 5.0977386 + 8000 9.7265224 9.2999829 4.7925571 + 8050 9.5203288 9.3144956 4.7539211 + 8100 9.6900973 9.6614063 5.304712 + 8150 9.713677 9.9154149 4.8178575 + 8200 9.4733597 9.8948632 5.036112 + 8250 9.7783036 9.9554334 5.3355682 + 8300 9.4034783 9.9156801 5.5539279 + 8350 9.2984025 9.2013949 5.0753991 + 8400 9.9299078 9.6166801 5.115776 + 8450 9.526737 9.3312125 4.7800587 + 8500 9.581956 10.065906 4.9756092 + 8550 9.2767953 9.326006 5.3024978 + 8600 9.799968 8.4660845 5.0199109 + 8650 9.8985354 10.127852 4.9098064 + 8700 8.7952691 10.521133 5.6840528 + 8750 9.8299997 9.5588553 5.3085734 + 8800 9.0811776 9.5704532 5.1684993 + 8850 9.8303571 9.7618932 5.1251259 + 8900 9.9238794 9.9654863 5.2999683 + 8950 10.851304 9.9682289 5.4133763 + 9000 9.5523794 9.1890766 5.1469144 + 9050 9.7461948 8.9611236 4.9490826 + 9100 10.138917 9.6757567 5.0473544 + 9150 9.4869835 9.4786575 5.0142464 + 9200 10.263518 10.079135 5.1493398 + 9250 9.8691684 9.0908275 5.3221203 + 9300 9.8586707 9.4177643 5.1525265 + 9350 9.3375816 9.9167208 5.4846207 + 9400 9.5603903 9.4813199 4.6237495 + 9450 10.30892 9.5217736 5.6163214 + 9500 9.327949 9.9831649 4.8923915 + 9550 9.8421656 9.3202702 5.3352046 + 9600 8.8543704 9.4556702 4.6430041 + 9650 10.103399 9.2161072 4.8658062 + 9700 9.507811 9.9647378 5.227369 + 9750 9.4988096 8.9942893 5.2491418 + 9800 9.8007958 9.234452 5.1740203 + 9850 9.6029685 10.076042 5.023107 + 9900 9.4035691 10.13782 5.2775777 + 9950 9.6517135 10.355994 5.3035779 + 10000 9.9157616 9.7741952 5.5269431 +Loop time of 3.47119 on 1 procs for 10000 steps with 500 atoms + +Performance: 1244529.812 tau/day, 2880.856 timesteps/s +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.53077 | 0.53077 | 0.53077 | 0.0 | 15.29 +Neigh | 2.219 | 2.219 | 2.219 | 0.0 | 63.93 +Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 6.30 +Output | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.08 +Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 12.09 +Other | | 0.08042 | | | 2.32 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 908 ave 908 max 908 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3489 ave 3489 max 3489 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3489 +Ave neighs/atom = 6.978 +Neighbor list builds = 4567 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 index fd366b7711..276eb2f443 100644 --- a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 +++ b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 @@ -67,215 +67,215 @@ Step c_1_press[1] c_1_press[2] c_1_press[3] 800 9.8366858 9.9873885 4.9456956 850 10.266351 9.9620134 5.0602713 900 9.6325811 9.3910947 5.1466627 - 950 9.1911905 9.1518996 4.8275336 - 1000 9.2871726 9.8508563 5.2674079 - 1050 9.7052021 10.291782 5.1603606 - 1100 9.9425831 10.361849 5.5520586 - 1150 10.37757 10.265897 5.5997238 - 1200 9.636703 10.354446 5.4138755 - 1250 9.2075215 9.1705175 4.9806575 - 1300 9.7125393 8.7247632 4.8527793 - 1350 10.146277 9.8323819 4.8958397 - 1400 9.1957181 9.7052513 5.2335098 - 1450 9.4667213 8.9007965 4.7073369 - 1500 9.0965389 9.8398957 4.8891559 - 1550 10.06178 9.8138538 5.1638382 - 1600 10.143509 9.7138732 5.0784492 - 1650 9.9512338 9.8872687 5.1954485 - 1700 9.3001767 8.4717446 4.9066425 - 1750 9.1538623 9.449051 4.9792008 - 1800 10.647126 9.9223864 4.9100709 - 1850 10.58929 9.5949045 5.4586105 - 1900 9.1522315 10.1302 5.1997482 - 1950 9.101169 9.4253005 5.1420221 - 2000 9.6193051 9.6907925 5.1624939 - 2050 9.6709026 9.9097494 5.0839389 - 2100 10.057719 9.4467483 4.8687849 - 2150 9.1739276 9.1641054 5.1634915 - 2200 9.5136146 9.2946745 4.9764961 - 2250 9.3797544 9.1230688 5.0899386 - 2300 10.298029 9.4044845 5.2381589 - 2350 9.9207185 9.7553339 5.1366828 - 2400 9.6642531 9.8963683 4.8646464 - 2450 8.7643842 9.3435464 4.9072249 - 2500 9.5049695 9.5989949 5.0092494 - 2550 9.6320496 9.4008794 4.8200251 - 2600 9.903178 9.4782306 5.0650137 - 2650 9.4189501 9.2165039 5.1789521 - 2700 9.0208832 9.348362 4.8609921 - 2750 9.6783103 9.8040877 5.0079603 - 2800 10.031195 10.619877 5.374209 - 2850 9.8303748 10.254827 5.3671813 - 2900 9.1249173 8.5172277 5.2143577 - 2950 9.0730525 9.2540699 4.8573951 - 3000 9.9958033 9.6279178 5.1505831 - 3050 9.3665306 9.5285363 5.1160245 - 3100 9.299668 9.0685264 5.0511145 - 3150 9.0579805 9.4816527 5.2936574 - 3200 9.5941 9.7325027 5.1824229 - 3250 10.194794 9.4171587 5.443428 - 3300 9.5927373 9.4430409 4.8998086 - 3350 9.9600944 9.4542266 5.5225391 - 3400 9.7209098 10.024835 5.535451 - 3450 8.6519155 8.9415312 4.8385083 - 3500 10.096352 8.8783306 4.9350231 - 3550 9.3491636 9.5548236 5.2751 - 3600 9.6919611 9.7076185 5.1635464 - 3650 10.481089 9.4863551 5.3286659 - 3700 9.5756116 9.2201941 5.226026 - 3750 9.6434932 9.5295221 5.0288715 - 3800 9.9269327 10.205704 4.7808382 - 3850 9.3189899 10.218335 4.83239 - 3900 9.609462 9.3080222 5.0195027 - 3950 9.5231033 8.869665 5.1015894 - 4000 9.6412436 9.3303396 4.8401661 - 4050 9.8174742 9.4591309 5.4392126 - 4100 9.7799256 9.6304628 4.672532 - 4150 9.8013021 10.139168 5.5527338 - 4200 9.2342593 9.2257279 5.2050637 - 4250 10.018762 10.415623 5.389449 - 4300 9.0369099 8.3453432 4.8345057 - 4350 9.6482435 9.2127862 4.7007287 - 4400 9.1131695 8.4018843 5.1782917 - 4450 9.1035579 9.6671216 4.8282646 - 4500 8.9284156 9.8070543 4.8713415 - 4550 10.131312 9.8932255 4.9533532 - 4600 10.077058 10.137857 5.0295905 - 4650 10.173958 9.1894558 5.6784615 - 4700 9.4202409 8.6802878 5.0213632 - 4750 9.9258459 9.3402009 5.3392346 - 4800 9.8529686 9.5514806 5.1122451 - 4850 10.161646 9.244328 5.1681917 - 4900 9.3419622 9.8193483 5.2391261 - 4950 9.4263728 10.150522 5.043291 - 5000 9.3869223 9.1981116 5.1708012 - 5050 8.9996015 9.4572528 5.1843173 - 5100 8.9894979 9.5093357 4.8005208 - 5150 9.7942953 9.7335166 5.198425 - 5200 9.8904105 9.8505698 5.3255803 - 5250 10.222488 9.0105229 5.0736676 - 5300 9.1670895 10.615218 5.323205 - 5350 9.7642772 9.6199466 5.5903157 - 5400 8.8178616 9.1035263 4.9848621 - 5450 9.6779115 9.5531466 5.0626435 - 5500 9.4723384 9.8744061 4.8594102 - 5550 9.2659141 9.3866112 5.1213249 - 5600 9.9307711 10.011157 4.7073137 - 5650 9.1360772 10.050505 5.3293825 - 5700 8.9098929 9.7579153 5.3489592 - 5750 8.7670629 9.3719349 5.4463723 - 5800 9.0459529 8.7757212 4.8544378 - 5850 9.434501 9.7207864 4.7607373 - 5900 9.1211752 9.7909617 5.4247162 - 5950 10.12889 10.010702 5.360621 - 6000 9.703862 9.3482478 5.0059776 - 6050 9.9038104 8.8812394 5.1991618 - 6100 9.5438555 9.4415027 4.9217198 - 6150 10.192211 9.2429673 5.1715813 - 6200 10.306686 9.1384768 4.7312526 - 6250 9.4873042 9.9164005 5.0562414 - 6300 9.8842909 9.730243 5.1300241 - 6350 9.9418731 9.9679301 5.0582982 - 6400 9.4128222 9.292455 5.4644225 - 6450 8.7305012 8.0605057 4.5415131 - 6500 8.8577233 8.5832574 4.40194 - 6550 9.6163915 9.2509075 5.1138801 - 6600 10.128781 10.078794 5.4904826 - 6650 9.6019333 9.5285605 5.58386 - 6700 10.021737 10.073117 5.1420822 - 6750 10.495681 10.002678 5.0176241 - 6800 9.9675843 10.053135 5.3183498 - 6850 9.2289727 9.2937883 5.2061573 - 6900 9.3004627 9.8324369 4.9496725 - 6950 9.02096 9.3364941 4.9229962 - 7000 9.5391177 9.1122871 5.1137302 - 7050 9.5599 9.5978836 5.1530405 - 7100 9.4939385 9.641504 5.3032985 - 7150 9.7088291 9.7821494 5.0252857 - 7200 9.6044672 8.9831056 4.7110805 - 7250 9.1933876 9.044105 5.1760484 - 7300 8.8666209 8.8262052 5.0675085 - 7350 8.9601722 8.8080504 4.6713412 - 7400 9.7343434 9.230838 5.0227894 - 7450 10.465298 10.086546 5.3538547 - 7500 9.8348497 9.6682345 5.6155581 - 7550 9.2055261 9.9530385 5.2999975 - 7600 10.058087 10.359037 5.5097355 - 7650 10.049127 9.1073265 5.677653 - 7700 9.8658364 9.3018637 5.1476764 - 7750 9.1199366 9.0783067 5.0848865 - 7800 8.8578293 8.7974398 5.2016434 - 7850 9.775635 9.463061 5.3655492 - 7900 9.295538 9.5095055 4.8011116 - 7950 9.6493214 9.8679316 5.5265297 - 8000 9.8347059 9.766271 5.0480481 - 8050 10.221272 9.8343303 5.1569604 - 8100 9.9470574 9.6982535 5.2138091 - 8150 9.7416712 9.9761168 5.3335775 - 8200 9.6885832 9.7871945 5.084485 - 8250 9.4437905 9.6080847 5.1152245 - 8300 9.8251187 9.381407 5.2040497 - 8350 9.997553 10.13024 5.4380783 - 8400 8.964249 9.7006666 5.3283399 - 8450 9.0154607 8.9476167 4.9831421 - 8500 9.7376641 8.943646 4.8864283 - 8550 9.0838444 9.2479888 4.9685049 - 8600 9.6403296 9.8366009 5.0968951 - 8650 9.6635046 10.308254 5.2703839 - 8700 10.365594 10.611924 5.1621352 - 8750 9.805264 10.361514 5.1519855 - 8800 9.5028336 10.227006 5.2248281 - 8850 10.183228 9.921676 5.3720572 - 8900 9.3635214 9.6744843 5.2400037 - 8950 10.670314 9.9503151 5.1614572 - 9000 9.7127361 9.6573131 5.3563693 - 9050 8.7056986 9.0613731 5.046923 - 9100 8.9478272 9.0640872 4.9287586 - 9150 8.8313013 8.5112475 5.2262306 - 9200 9.364301 8.959883 5.0174211 - 9250 10.288615 9.1790518 5.0426516 - 9300 9.617956 9.7241075 5.3777373 - 9350 10.0358 9.5309547 5.4949469 - 9400 9.8158206 10.060424 5.3424158 - 9450 10.005718 9.1139373 4.9685999 - 9500 9.806939 9.6244612 5.1818962 - 9550 10.28972 9.3960873 5.0642479 - 9600 10.312876 9.4252906 5.2704439 - 9650 9.6829433 9.9125054 4.9184741 - 9700 9.6234227 10.008167 5.1544723 - 9750 10.025877 9.4306579 5.3817937 - 9800 9.3702702 9.6149983 4.8804752 - 9850 9.4719715 9.1649874 5.1584215 - 9900 8.9906714 9.1807845 4.8599792 - 9950 9.1661525 9.1219335 4.8148579 - 10000 9.1946626 9.3436899 5.0765307 -Loop time of 2.3144 on 4 procs for 10000 steps with 500 atoms + 950 9.1911906 9.1518996 4.8275336 + 1000 9.2871726 9.8508561 5.2674079 + 1050 9.7052019 10.291782 5.1603609 + 1100 9.9425827 10.361848 5.5520588 + 1150 10.37757 10.265891 5.5997246 + 1200 9.6367069 10.354451 5.4138749 + 1250 9.2075006 9.1705136 4.9806417 + 1300 9.7126123 8.7247301 4.8528533 + 1350 10.146034 9.8319205 4.8958266 + 1400 9.19638 9.7052094 5.2332913 + 1450 9.4667073 8.9014702 4.7073387 + 1500 9.0949401 9.8381729 4.8904182 + 1550 10.068959 9.8096692 5.1613658 + 1600 10.131443 9.7086921 5.0913546 + 1650 9.9557572 9.9183989 5.2635245 + 1700 9.3820418 8.6135867 4.9395498 + 1750 8.9486365 9.3433293 5.2674469 + 1800 10.352322 10.354432 5.3335153 + 1850 8.9629784 9.6172224 5.0824828 + 1900 8.5429652 9.749815 5.1577895 + 1950 8.9828002 8.9631646 5.0948426 + 2000 9.4171989 9.7122117 5.1386251 + 2050 9.767299 9.6146113 4.8965319 + 2100 10.049399 10.02243 5.3856622 + 2150 9.2639644 10.09669 5.3020322 + 2200 9.1916162 10.841127 5.0271109 + 2250 9.9859708 8.519568 5.24568 + 2300 9.9462279 9.5850706 5.0632906 + 2350 9.8043011 9.7605126 5.3148323 + 2400 9.089818 9.6474522 5.0012486 + 2450 9.655874 9.3255636 4.8291262 + 2500 9.0259445 9.3074827 5.1593031 + 2550 9.1610478 9.7356492 5.0741161 + 2600 9.3153881 9.3936949 5.4830363 + 2650 9.6212696 9.598252 4.7172875 + 2700 9.318906 9.665656 5.1917527 + 2750 9.6613838 9.7106796 5.1843146 + 2800 10.231844 9.9407641 4.6940455 + 2850 10.008093 9.2781076 5.2624957 + 2900 10.464168 9.808666 5.1457978 + 2950 9.7080601 9.6972304 5.406456 + 3000 9.6851209 10.050737 5.1198394 + 3050 8.9093581 9.213428 5.233108 + 3100 8.8098921 9.6607476 4.9625331 + 3150 8.6608386 9.7503441 5.0737533 + 3200 9.7004403 9.6748778 5.0734462 + 3250 10.077054 10.318711 5.3233841 + 3300 10.63887 9.4901739 5.516542 + 3350 10.232909 9.3407073 5.4989967 + 3400 9.8854134 9.9542625 5.1982468 + 3450 9.9388203 9.3394716 4.8135833 + 3500 9.2514026 9.5857527 5.4605449 + 3550 8.3940282 9.0549836 4.6951548 + 3600 8.7696659 9.6262816 4.6302087 + 3650 9.0695173 8.8520895 5.0814723 + 3700 9.4700744 9.2777557 4.6825004 + 3750 9.0221844 9.3407486 5.3984156 + 3800 9.1478369 9.1420043 5.3024474 + 3850 9.2652818 9.700053 5.3355364 + 3900 10.248456 9.2480211 5.2375956 + 3950 9.8259922 9.6130415 5.5978761 + 4000 9.404877 9.7931698 5.3767927 + 4050 10.131713 9.7047295 5.2964594 + 4100 9.8128638 9.4253237 5.5308166 + 4150 10.25183 9.1333595 5.1957555 + 4200 10.449736 9.295762 4.7863033 + 4250 9.7304858 9.4482515 5.356439 + 4300 9.2773777 9.4110855 4.9879246 + 4350 8.9325082 9.3429549 5.0410132 + 4400 9.2603855 9.7905381 4.7436126 + 4450 8.7600443 9.9160722 5.196316 + 4500 9.0824514 10.036035 4.873051 + 4550 9.3884333 9.6644343 5.1154951 + 4600 9.8181676 9.6385118 5.3639835 + 4650 9.1574799 9.5386974 4.7487094 + 4700 10.275911 9.5383553 5.1084297 + 4750 9.2476854 9.3353591 5.4773008 + 4800 9.3422407 9.1931821 4.9210291 + 4850 9.9033126 9.6443642 5.1334553 + 4900 9.8469467 9.6836455 5.5101146 + 4950 10.211229 9.760253 5.0151668 + 5000 9.3256273 10.109873 5.4129479 + 5050 9.9704879 9.8504809 5.2191163 + 5100 9.4820718 9.711504 4.9633504 + 5150 9.2952171 9.6955742 5.3214246 + 5200 9.8400791 9.4763906 4.9149518 + 5250 10.080112 9.5634741 5.1701348 + 5300 9.4221014 9.8149742 5.3605931 + 5350 8.8228402 10.121343 5.3192212 + 5400 9.7318719 10.508763 5.0044083 + 5450 8.7429847 9.6583774 5.033313 + 5500 9.9243256 10.239521 5.2956506 + 5550 9.6088558 9.8555986 5.359257 + 5600 10.904352 10.72033 5.7874034 + 5650 9.4774477 9.7246962 5.596949 + 5700 9.8527139 9.2188245 4.6518586 + 5750 9.7932375 9.2763721 4.6663307 + 5800 9.5630073 9.1704583 5.4784197 + 5850 10.159996 9.5206168 5.0012706 + 5900 9.1667978 9.6891715 5.1959301 + 5950 9.2194131 9.2170699 5.1653264 + 6000 9.5917124 9.2038051 5.1004966 + 6050 9.4141124 9.9166471 5.0535712 + 6100 10.231166 9.7746591 5.2399634 + 6150 9.6054192 9.34446 5.0711646 + 6200 9.9279645 8.9546561 5.4698039 + 6250 9.1581437 8.95439 4.9336111 + 6300 8.9257232 9.0665473 5.188718 + 6350 9.7685695 9.0822789 4.8454457 + 6400 9.5140226 9.5073414 5.3420644 + 6450 9.5379198 9.3316002 5.1940338 + 6500 10.216584 9.8982859 5.2790157 + 6550 10.221286 10.913585 5.4521496 + 6600 10.925166 10.088055 5.2079758 + 6650 10.012501 9.3870455 5.1740433 + 6700 10.176139 9.4869588 5.3783369 + 6750 9.2819415 8.1431975 4.8256476 + 6800 9.790723 9.7932943 5.3602927 + 6850 9.1327199 9.8354267 5.1356642 + 6900 9.240909 9.3854618 5.1767268 + 6950 10.652806 9.4355671 5.1314851 + 7000 9.1676917 10.055501 5.2824651 + 7050 9.6486488 9.1063089 4.9596976 + 7100 9.3733678 9.5875095 5.0882285 + 7150 9.282243 9.354934 4.6752644 + 7200 8.7370777 10.1445 5.0217245 + 7250 9.563419 9.929442 5.1720916 + 7300 9.9128346 9.2426863 5.3595023 + 7350 9.9319949 9.9479477 5.4844629 + 7400 9.4671739 9.2380048 5.3274217 + 7450 9.7531193 9.4075641 4.9426738 + 7500 10.331422 9.4704554 5.3036636 + 7550 8.7724434 9.663179 4.9492563 + 7600 10.222748 9.1674852 4.8135992 + 7650 9.5288583 8.5866929 5.0342955 + 7700 8.8832847 8.8035037 4.6184473 + 7750 9.4847076 9.7969656 5.0035855 + 7800 9.2782486 9.1283641 5.3151299 + 7850 8.962989 8.7729872 5.0374817 + 7900 9.6336556 9.4975426 4.9832641 + 7950 10.125279 10.044247 5.2740873 + 8000 9.9705097 9.6925988 5.2344188 + 8050 9.7836318 9.5794261 4.9174534 + 8100 10.79561 10.04809 5.1604639 + 8150 9.7261726 10.372878 5.3083843 + 8200 10.338569 10.08189 5.6555172 + 8250 9.7833315 9.9834209 5.3790753 + 8300 9.5857944 9.6052323 5.0689289 + 8350 9.6706688 9.6189242 4.7725678 + 8400 10.570423 9.5786093 5.1894242 + 8450 9.6514599 10.168359 5.0733592 + 8500 10.273682 9.9179284 5.4014563 + 8550 9.3120287 10.146837 4.9895115 + 8600 9.511943 9.644112 5.462624 + 8650 10.380674 9.1117114 5.156727 + 8700 10.068596 8.7687113 5.1440814 + 8750 9.2484971 9.2477678 4.9318794 + 8800 9.7298469 8.9480303 5.1151321 + 8850 9.7299502 10.415138 4.7902908 + 8900 10.966912 10.732962 5.4793574 + 8950 10.328384 9.9501313 5.6238396 + 9000 9.7385041 9.8319224 5.1926497 + 9050 9.7971055 9.5740203 5.1111302 + 9100 9.7789727 9.9281901 5.1786549 + 9150 9.9306964 9.3360599 4.9524547 + 9200 9.8798841 10.240752 5.1691344 + 9250 10.185445 9.4934917 4.9188964 + 9300 8.9184663 8.9349408 4.8079511 + 9350 9.6552187 9.9846949 4.9619969 + 9400 10.304306 9.2298208 5.2822855 + 9450 9.8379613 10.041703 5.4186514 + 9500 10.221443 9.5342818 4.8929802 + 9550 9.9723047 10.072856 5.4169676 + 9600 9.3923879 9.2984387 5.4452785 + 9650 8.9072589 9.7482374 4.7835208 + 9700 9.8370121 10.205922 5.0385145 + 9750 9.4274542 9.4653248 5.6340681 + 9800 9.7668106 9.3265705 5.3154126 + 9850 10.422549 10.362922 5.361592 + 9900 9.6264407 9.9790162 5.6381052 + 9950 10.35018 9.8853593 5.2639184 + 10000 9.6190853 9.7903758 5.1583115 +Loop time of 1.32471 on 4 procs for 10000 steps with 500 atoms -Performance: 1866574.813 tau/day, 4320.775 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3261084.476 tau/day, 7548.807 timesteps/s +98.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.24989 | 0.25356 | 0.25618 | 0.5 | 10.96 -Neigh | 1.0785 | 1.0971 | 1.1047 | 1.0 | 47.40 -Comm | 0.56674 | 0.57565 | 0.59467 | 1.5 | 24.87 -Output | 0.0038562 | 0.0045416 | 0.006454 | 1.6 | 0.20 -Modify | 0.26644 | 0.2701 | 0.27307 | 0.5 | 11.67 -Other | | 0.1134 | | | 4.90 +Pair | 0.1301 | 0.13489 | 0.13886 | 0.9 | 10.18 +Neigh | 0.5654 | 0.575 | 0.5883 | 1.3 | 43.41 +Comm | 0.35135 | 0.37147 | 0.38856 | 2.4 | 28.04 +Output | 0.0028336 | 0.0032777 | 0.004292 | 1.0 | 0.25 +Modify | 0.16328 | 0.16711 | 0.17231 | 0.8 | 12.61 +Other | | 0.07297 | | | 5.51 -Nlocal: 125 ave 135 max 121 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 462.75 ave 468 max 457 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 861.75 ave 946 max 830 min -Histogram: 3 0 0 0 0 0 0 0 0 1 +Nlocal: 125 ave 128 max 122 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 477 ave 489 max 469 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 861 ave 877 max 848 min +Histogram: 1 0 1 0 0 1 0 0 0 1 -Total # of neighbors = 3447 -Ave neighs/atom = 6.894 -Neighbor list builds = 4556 +Total # of neighbors = 3444 +Ave neighs/atom = 6.888 +Neighbor list builds = 4560 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:02 +Total wall time: 0:00:01