diff --git a/examples/colloid/log.colloid.22Jan08.linux.1 b/examples/colloid/log.colloid.22Jan08.linux.1 new file mode 100644 index 0000000000..8e807276b9 --- /dev/null +++ b/examples/colloid/log.colloid.22Jan08.linux.1 @@ -0,0 +1,120 @@ +LAMMPS (22 Jan 2008) +# Big colloid particles and small LJ particles + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +mass 1 9 +mass 2 1 + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 +fix 2 all enforce2d + +dump 1 all atom 200 dump.colloid + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 1.84805 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4375978 0.014375923 90000 + 1000 1.7223464 0.00099729506 1.7204731 0.015431199 101039.13 + 2000 1.9986619 0.00075906115 1.9960899 0.018607661 99018.745 + 3000 2.1174664 0.0023215952 2.1162589 0.029169081 68947.872 + 4000 2.0922515 0.0027117962 2.0914762 0.048247413 41709.954 + 5000 2.0457094 -0.0017934808 2.0405064 0.069440615 27252.713 + 6000 2.0094249 -0.0030357548 2.0030401 0.095318346 20437.896 + 7000 1.9791016 0.015378539 1.9911816 0.12201039 16963.981 + 8000 2.0037567 0.00087754405 2.0012947 0.13624715 14904.297 + 9000 1.9954986 0.0074776387 1.9996504 0.15437139 13466.422 + 10000 2.0017119 0.0090860936 2.0074618 0.15967653 12285.361 + 11000 1.9965885 0.020076864 2.0133378 0.20431975 11226.299 + 12000 1.9893265 0.029138936 2.0151499 0.22508119 10359.215 + 13000 2.0096277 0.0055549561 2.0118333 0.23118708 9650.1073 + 14000 1.9874756 0.025360954 2.009524 0.25223651 9022.125 + 15000 1.9818513 0.036888053 2.0154362 0.3116855 8475.2794 + 16000 1.9928816 0.018897335 2.0084574 0.30081232 8067.2389 + 17000 1.9990591 0.025240285 2.0209676 0.30592349 7632.1957 + 18000 2.0101337 0.01582473 2.0226082 0.35986446 7250.9935 + 19000 2.0091976 0.019233907 2.0250828 0.33919836 6974.9737 + 20000 2.0064131 0.017623877 2.020693 0.35420372 6745.1629 + 21000 1.9971779 0.023499432 2.0173487 0.40913112 6504.8686 + 22000 1.9899433 0.036716791 2.0233435 0.46792355 6249.486 + 23000 2.0165042 0.030701843 2.0438452 0.43797608 6047.9924 + 24000 2.0162136 0.034428645 2.0472819 0.45591758 5884.7421 + 25000 2.0127204 0.035477231 2.0448431 0.5131322 5698.5164 + 26000 2.0187252 0.017160139 2.0325208 0.43758584 5558.1903 + 27000 1.9830248 0.049563853 2.0292837 0.56069898 5409.6546 + 28000 2.0189391 0.019264404 2.0348386 0.48027834 5284.0336 + 29000 1.9713776 0.050692614 2.0187846 0.61025529 5173.3555 + 30000 1.9819168 0.039816462 2.0184301 0.63355537 5059.7477 + 31000 1.9957876 0.045223147 2.0376844 0.60945681 4940.036 + 32000 2.0208255 0.028176971 2.0456344 0.62584685 4820.4303 + 33000 2.0103751 0.039181534 2.046206 0.69487302 4753.2781 + 34000 1.9959594 0.061461733 2.0540945 0.611319 4671.1011 + 35000 1.9843152 0.063438307 2.0444463 0.67227839 4580.8853 + 36000 2.0187362 0.029117024 2.0444886 0.67437268 4451.5952 + 37000 1.9767721 0.064543976 2.0380214 0.75641695 4386.7451 + 38000 2.0054158 0.038665525 2.040739 0.75284861 4340.2087 + 39000 2.0190605 0.028863116 2.0445585 0.72515667 4322.6267 + 40000 1.99241 0.056203851 2.0452932 0.77541878 4240.6248 + 41000 1.9794314 0.06647082 2.0426031 0.91929985 4161.9926 + 42000 2.0137404 0.050868342 2.0612525 0.76319297 4112.588 + 43000 2.0251176 0.041454389 2.0631968 0.8153631 4098.5268 + 44000 1.9931653 0.058795109 2.0486384 0.83341834 4025.7567 + 45000 1.992498 0.059944502 2.0491217 0.9195581 3949.158 + 46000 1.950407 0.087564106 2.0347204 1.0730912 3904.5945 + 47000 1.9829495 0.079781556 2.0594262 0.99133843 3840.5951 + 48000 2.0085408 0.051200913 2.0563942 0.91558928 3817.7264 + 49000 1.9929984 0.063176682 2.0528534 0.97184545 3811.188 + 50000 1.9924895 0.066841874 2.0560106 1.0256436 3768.1172 +Loop time of 14.0171 on 1 procs for 50000 steps with 900 atoms + +Pair time (%) = 8.39109 (59.8632) +Neigh time (%) = 1.62785 (11.6133) +Comm time (%) = 0.380158 (2.7121) +Outpt time (%) = 0.311819 (2.22456) +Other time (%) = 3.3062 (23.5868) + +Nlocal: 900 ave 900 max 900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 506 ave 506 max 506 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 6031 ave 6031 max 6031 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 6031 +Ave neighs/atom = 6.70111 +Neighbor list builds = 2778 +Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.22Jan08.linux.4 b/examples/colloid/log.colloid.22Jan08.linux.4 new file mode 100644 index 0000000000..65aa34a374 --- /dev/null +++ b/examples/colloid/log.colloid.22Jan08.linux.4 @@ -0,0 +1,120 @@ +LAMMPS (22 Jan 2008) +# Big colloid particles and small LJ particles + +units lj +atom_style atomic +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +mass 1 9 +mass 2 1 + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 +fix 2 all enforce2d + +dump 1 all atom 200 dump.colloid + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 1.72729 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4375978 0.014375923 90000 + 1000 1.7223464 0.00099729506 1.7204731 0.015431199 101039.13 + 2000 1.9986619 0.00075906115 1.9960899 0.018607661 99018.745 + 3000 2.1174664 0.0023215952 2.1162589 0.029169081 68947.872 + 4000 2.0922515 0.0027117962 2.0914762 0.048247413 41709.954 + 5000 2.0457094 -0.0017934811 2.0405064 0.069440615 27252.713 + 6000 2.0094247 -0.0030357089 2.00304 0.095318361 20437.896 + 7000 1.9787517 0.015727213 1.991181 0.12210082 16963.98 + 8000 1.9983 0.0017433401 1.9967129 0.14165341 14903.677 + 9000 1.9927888 0.013406349 2.0028739 0.17008104 13468.549 + 10000 1.99929 0.011927067 2.0078849 0.18343491 12299.949 + 11000 2.0150846 0.00018121827 2.0119074 0.18478179 11314.797 + 12000 2.0039613 0.0083020972 2.0089234 0.22215222 10404.632 + 13000 2.0089431 0.00048942212 2.0060843 0.2159184 9598.2333 + 14000 1.9642202 0.03348398 1.9944305 0.29178119 8913.182 + 15000 1.9865717 0.028923917 2.0121846 0.29202685 8385.9226 + 16000 1.9824603 0.021603392 2.0007596 0.35043111 7979.2443 + 17000 2.0212495 0.0013151574 2.0191959 0.29445176 7613.1843 + 18000 2.00735 0.016693347 2.0206977 0.35537739 7292.1647 + 19000 1.9996379 0.025020058 2.0213252 0.35594894 6980.3692 + 20000 1.99304 0.035528694 2.025247 0.39068018 6690.3555 + 21000 1.9996323 0.017458241 2.0137578 0.39735127 6497.3837 + 22000 1.9949617 0.028866687 2.0205034 0.40527844 6223.7318 + 23000 2.0109325 0.017646321 2.0252272 0.4171507 5971.5878 + 24000 2.0065992 0.020958573 2.0242135 0.44285242 5811.3038 + 25000 2.0162034 0.013608049 2.0264511 0.44820753 5670.6039 + 26000 2.0155947 0.021613098 2.0338484 0.50646486 5560.9474 + 27000 1.9867282 0.061035788 2.0444527 0.52834033 5416.229 + 28000 2.0182277 0.027696843 2.0425608 0.50068529 5248.3423 + 29000 1.9969804 0.025362049 2.0190142 0.62372967 5114.3052 + 30000 1.9919721 0.031513314 2.0201654 0.58566807 5040.2167 + 31000 1.9717581 0.065297706 2.0337695 0.58587707 4925.982 + 32000 2.0031236 0.027941441 2.0277265 0.63718249 4800.1641 + 33000 2.009939 0.035745131 2.0423342 0.5565546 4716.8179 + 34000 2.0133737 0.032514079 2.0425322 0.59840543 4661.2112 + 35000 1.9946613 0.050844465 2.0421813 0.75006325 4544.451 + 36000 2.013397 0.0397056 2.0497469 0.65849841 4483.7497 + 37000 2.0006181 0.037963997 2.0352477 0.77598608 4414.6609 + 38000 1.9575408 0.06996425 2.0242425 0.86318741 4362.8063 + 39000 1.9858721 0.064218347 2.0467806 0.72824697 4313.8724 + 40000 2.0033244 0.046949963 2.0469355 0.71735138 4210.7464 + 41000 1.9841673 0.05811834 2.0389787 0.77792196 4140.5996 + 42000 2.0176912 0.035140169 2.0494686 0.72179939 4106.7454 + 43000 1.9910197 0.055696348 2.0433977 0.78813392 4042.2245 + 44000 1.9684218 0.090017002 2.0551581 0.89775094 3964.1659 + 45000 1.9934298 0.063845821 2.0539532 0.87564355 3943.1864 + 46000 2.0098408 0.043671419 2.0501625 0.9380022 3914.699 + 47000 2.0085323 0.055757448 2.0609422 0.83280289 3838.9374 + 48000 1.9935643 0.064908847 2.0551505 0.9287581 3822.0687 + 49000 2.0102242 0.045686005 2.0525598 0.92639038 3796.1209 + 50000 1.9866234 0.069280947 2.0525933 0.98907678 3713.7478 +Loop time of 36.2457 on 4 procs for 50000 steps with 900 atoms + +Pair time (%) = 2.46031 (6.78788) +Neigh time (%) = 0.449679 (1.24064) +Comm time (%) = 19.0279 (52.4971) +Outpt time (%) = 0.376391 (1.03844) +Other time (%) = 13.9313 (38.4359) + +Nlocal: 225 ave 253 max 182 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Nghost: 297.5 ave 310 max 275 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 1518.5 ave 1657 max 1246 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 6074 +Ave neighs/atom = 6.74889 +Neighbor list builds = 2768 +Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.5Oct07.linux.1 b/examples/colloid/log.colloid.5Oct07.linux.1 deleted file mode 100644 index 3decca502f..0000000000 --- a/examples/colloid/log.colloid.5Oct07.linux.1 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (5 Oct 2007) -# Big colloid particles and small LJ particles - -units lj -atom_style atomic -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 868 settings made for type/fraction - -mass 1 9 -mass 2 1 - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -communicate multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 -fix 2 all enforce2d - -dump 1 all atom 200 dump.colloid - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 50000 -Memory usage per processor = 1.50473 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 0 1.4376 0.014376 90000 - 1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47 - 2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175 - 3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26 - 4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626 - 5000 2.0412605 -0.00055303189 2.0373053 0.074449455 27116.088 - 6000 1.9976914 0.0074115979 2.0017735 0.096914589 20386.028 - 7000 1.9983723 0.0036979337 1.9987396 0.11352975 16956.776 - 8000 1.9915215 0.015325051 2.0035274 0.13427318 14870.472 - 9000 2.0013903 0.010272573 2.0083272 0.15672322 13407.529 - 10000 2.0146415 -0.0021407461 2.009143 0.16517555 12233.484 - 11000 1.9916467 0.0061066643 1.994434 0.18129828 11189.037 - 12000 1.98785 0.019810319 2.0043473 0.21980579 10263.222 - 13000 2.0127132 0.0088877002 2.0182464 0.21501025 9491.7009 - 14000 1.9913332 0.027995115 2.0160095 0.29260961 8836.5762 - 15000 2.011823 0.014284134 2.0227541 0.2875531 8274.3305 - 16000 2.0107622 0.011449596 2.0188606 0.30513433 7838.3386 - 17000 1.9980983 0.018919479 2.0136877 0.30831644 7458.3796 - 18000 2.0006615 0.02010257 2.0174296 0.33711019 7101.9718 - 19000 2.0146677 0.018388754 2.0296986 0.38350473 6824.606 - 20000 1.991312 0.042232971 2.0302261 0.40707294 6563.9843 - 21000 2.0208539 0.0094531214 2.0269389 0.39661249 6295.8677 - 22000 1.9909141 0.038902855 2.0264988 0.43460586 6066.4294 - 23000 2.005339 0.024497042 2.0264938 0.42002103 5898.8857 - 24000 1.9812291 0.04602497 2.023952 0.46678213 5730.1522 - 25000 2.0064116 0.030650951 2.0337185 0.478538 5527.8418 - 26000 1.9865132 0.061319527 2.0445218 0.52290425 5355.6377 - 27000 2.0013895 0.038637962 2.0366918 0.52759689 5227.2617 - 28000 1.9940928 0.037916944 2.0286863 0.52180257 5100.6314 - 29000 1.9946357 0.036831074 2.0281424 0.56925044 4943.6745 - 30000 1.9919808 0.033232657 2.0218935 0.6555772 4803.268 - 31000 1.9532441 0.074836486 2.0248252 0.61929321 4736.9445 - 32000 2.0194145 0.02267509 2.0387239 0.59196318 4676.905 - 33000 1.9982419 0.037190451 2.0321019 0.61844932 4593.3009 - 34000 2.0105117 0.033623411 2.0407843 0.63550924 4489.0435 - 35000 2.0088788 0.044076555 2.0496073 0.68122455 4369.1336 - 36000 1.9986335 0.05798169 2.0532841 0.72126511 4278.5347 - 37000 1.9817447 0.076628479 2.0550703 0.82568475 4228.7256 - 38000 2.0355107 0.03663577 2.068754 0.69994646 4168.2216 - 39000 1.9813989 0.077642991 2.0557395 0.74712271 4108.7097 - 40000 2.02985 0.018054949 2.0445219 0.73244199 4053.749 - 41000 1.9980839 0.041648523 2.0364022 0.8918399 4003.826 - 42000 1.9957137 0.061952166 2.0543397 0.82718027 3922.9382 - 43000 2.0095254 0.043542722 2.0497189 0.86824556 3858.6497 - 44000 1.9897663 0.061999495 2.0484495 0.78993338 3806.2668 - 45000 1.9877427 0.072335929 2.0567657 0.85855742 3762.6739 - 46000 2.013597 0.05214842 2.0623894 0.87845503 3735.9028 - 47000 1.9939167 0.0648104 2.0554039 0.82658529 3706.4343 - 48000 2.0205894 0.045267254 2.062489 0.87730466 3658.3005 - 49000 1.9641292 0.088922667 2.0497783 0.98253029 3582.148 - 50000 2.0000443 0.059295597 2.0560065 0.96488274 3540.7444 -Loop time of 13.4223 on 1 procs for 50000 steps with 900 atoms - -Pair time (%) = 7.80901 (58.1795) -Neigh time (%) = 1.61124 (12.0042) -Comm time (%) = 0.398404 (2.96823) -Outpt time (%) = 0.316924 (2.36118) -Other time (%) = 3.28671 (24.4869) - -Nlocal: 900 ave 900 max 900 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 559 ave 559 max 559 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 6061 ave 6061 max 6061 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 6061 -Ave neighs/atom = 6.73444 -Neighbor list builds = 2793 -Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.5Oct07.linux.4 b/examples/colloid/log.colloid.5Oct07.linux.4 deleted file mode 100644 index 351a92a8aa..0000000000 --- a/examples/colloid/log.colloid.5Oct07.linux.4 +++ /dev/null @@ -1,120 +0,0 @@ -LAMMPS (5 Oct 2007) -# Big colloid particles and small LJ particles - -units lj -atom_style atomic -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 868 settings made for type/fraction - -mass 1 9 -mass 2 1 - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -communicate multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt 2.0 2.0 1.0 xyz 0.0 1.0 10.0 drag 1.0 -fix 2 all enforce2d - -dump 1 all atom 200 dump.colloid - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 50000 -Memory usage per processor = 1.38397 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 0 1.4376 0.014376 90000 - 1000 1.7229304 -0.00015669053 1.7199022 0.015318085 100904.47 - 2000 1.9967588 0.0020777128 1.9955085 0.018297171 98746.175 - 3000 2.1202073 0.00084628342 2.1175199 0.028086414 68843.26 - 4000 2.1015115 0.0038976621 2.1019067 0.049667096 41498.626 - 5000 2.0412605 -0.00055303273 2.0373053 0.074449455 27116.088 - 6000 1.9976923 0.0074104772 2.0017732 0.096914266 20386.029 - 7000 1.9985387 0.0036033736 1.9988111 0.1134532 16956.875 - 8000 1.9968131 0.0066191941 2.0001043 0.13936849 14856.781 - 9000 2.0116478 0.0091279265 2.017423 0.14943756 13350.258 - 10000 1.995529 0.021846474 2.0140496 0.1797053 12161.967 - 11000 2.0007913 0.0083610476 2.0058177 0.19355061 11180.478 - 12000 1.9990215 0.012442077 2.0081319 0.21432955 10258.03 - 13000 2.0119162 0.0097697341 2.0183328 0.24344379 9488.4097 - 14000 2.0071517 0.01123161 2.015038 0.26617291 8851.9854 - 15000 2.0164599 0.0043535711 2.0174527 0.26327727 8337.1228 - 16000 1.9939211 0.018284721 2.0088826 0.28639791 7868.2338 - 17000 1.9994696 0.0139029 2.01004 0.31146407 7435.9099 - 18000 2.0105768 0.022014389 2.0292402 0.37565593 7107.63 - 19000 2.0241137 0.017983125 2.0387233 0.35000991 6845.2682 - 20000 2.0027231 0.025233952 2.0246191 0.41714655 6588.2364 - 21000 2.0139047 0.015929062 2.0264773 0.39101346 6322.3272 - 22000 2.0188343 0.019474932 2.0349445 0.40689058 6067.8792 - 23000 1.9968998 0.017049306 2.0106209 0.42441698 5885.9917 - 24000 1.9913995 0.022023169 2.0101037 0.49276546 5713.8287 - 25000 2.0282271 0.0010811866 2.0259279 0.43846627 5535.1617 - 26000 1.99007 0.037451308 2.0242046 0.51153606 5374.4974 - 27000 2.0032103 0.02793327 2.0278049 0.53287006 5246.9824 - 28000 2.0012016 0.031183734 2.02905 0.49026667 5103.936 - 29000 1.9921192 0.033101665 2.0219007 0.56679853 4945.3262 - 30000 2.0112942 0.028974887 2.0369169 0.59607886 4811.7925 - 31000 2.0068077 0.033866848 2.0373299 0.57936336 4720.1126 - 32000 1.9796234 0.062198621 2.0385226 0.66287681 4636.0262 - 33000 2.0008592 0.037115927 2.0346403 0.64171308 4542.6751 - 34000 2.0312988 0.019280094 2.0471934 0.60599935 4444.4538 - 35000 1.998235 0.048493255 2.0433979 0.69883437 4366.7212 - 36000 2.0108358 0.036898896 2.0443833 0.8189753 4304.603 - 37000 2.0193723 0.035454333 2.051461 0.71428244 4229.3292 - 38000 1.9977656 0.053908975 2.048345 0.74599208 4168.8054 - 39000 1.9910258 0.053411944 2.0411194 1.0020227 4135.5413 - 40000 2.0068958 0.062820555 2.0663716 0.7380476 4077.369 - 41000 2.0151378 0.044268277 2.0560475 0.7815389 3971.5744 - 42000 1.9899084 0.06823508 2.054827 0.88353238 3899.603 - 43000 1.995483 0.054557002 2.0467142 0.87798264 3861.8059 - 44000 1.9672099 0.065595401 2.0295266 1.0402091 3811.7046 - 45000 1.991365 0.046768622 2.0348147 0.86054084 3788.9404 - 46000 1.9565876 0.079004276 2.0323309 1.0350984 3725.8947 - 47000 2.0092594 0.057752764 2.0636634 0.83469987 3652.7366 - 48000 2.014792 0.046218596 2.0576526 0.9098087 3628.3485 - 49000 2.0035173 0.065852566 2.0660307 0.94870248 3574.256 - 50000 2.0196028 0.065457163 2.0816939 0.92720759 3546.5336 -Loop time of 31.5797 on 4 procs for 50000 steps with 900 atoms - -Pair time (%) = 2.09001 (6.61822) -Neigh time (%) = 0.416893 (1.32013) -Comm time (%) = 16.7082 (52.9078) -Outpt time (%) = 0.340365 (1.0778) -Other time (%) = 12.0243 (38.076) - -Nlocal: 225 ave 241 max 214 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Nghost: 320 ave 340 max 303 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Neighs: 1494 ave 1550 max 1375 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 5976 -Ave neighs/atom = 6.64 -Neighbor list builds = 2762 -Dangerous builds = 0 diff --git a/examples/crack/log.crack.5Oct07.linux.1 b/examples/crack/log.crack.22Jan08.linux.1 similarity index 93% rename from examples/crack/log.crack.5Oct07.linux.1 rename to examples/crack/log.crack.22Jan08.linux.1 index 1d2e1dfaa2..0721890db2 100644 --- a/examples/crack/log.crack.5Oct07.linux.1 +++ b/examples/crack/log.crack.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d LJ crack simulation dimension 2 @@ -80,7 +80,7 @@ thermo_modify temp new neigh_modify exclude type 2 3 dump 1 all atom 500 dump.crack run 5000 -Memory usage per processor = 1.94786 Mbytes +Memory usage per processor = 1.98601 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.065655433 -3.2595015 0 -3.1987293 -0.036254085 8602.1883 200 0.060090071 -3.2531939 0 -3.1975731 -0.23134429 8635.3999 @@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume 4600 0.086772028 -3.0437629 0 -2.9634447 -1.0212674 9358.4354 4800 0.088200815 -3.0328504 0 -2.9512097 -1.027596 9392.0468 5000 0.08942145 -3.0228831 0 -2.9401125 -1.0219214 9432.5895 -Loop time of 12.9899 on 1 procs for 5000 steps with 8141 atoms +Loop time of 12.9137 on 1 procs for 5000 steps with 8141 atoms -Pair time (%) = 11.1566 (85.8867) -Neigh time (%) = 0.3929 (3.02466) -Comm time (%) = 0.00858808 (0.0661137) -Outpt time (%) = 0.113567 (0.874275) -Other time (%) = 1.31825 (10.1483) +Pair time (%) = 11.1063 (86.0039) +Neigh time (%) = 0.387242 (2.99868) +Comm time (%) = 0.0083847 (0.0649286) +Outpt time (%) = 0.112896 (0.874232) +Other time (%) = 1.2989 (10.0583) Nlocal: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/crack/log.crack.5Oct07.linux.4 b/examples/crack/log.crack.22Jan08.linux.4 similarity index 93% rename from examples/crack/log.crack.5Oct07.linux.4 rename to examples/crack/log.crack.22Jan08.linux.4 index c67a16ceb6..97b79a11c7 100644 --- a/examples/crack/log.crack.5Oct07.linux.4 +++ b/examples/crack/log.crack.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d LJ crack simulation dimension 2 @@ -80,7 +80,7 @@ thermo_modify temp new neigh_modify exclude type 2 3 dump 1 all atom 500 dump.crack run 5000 -Memory usage per processor = 1.48887 Mbytes +Memory usage per processor = 1.7559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.065997177 -3.2595015 0 -3.1984129 -0.035954718 8602.1883 200 0.060038948 -3.253189 0 -3.1976155 -0.22766954 8635.1229 @@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume 4600 0.088770595 -3.0446045 0 -2.9624363 -1.0281074 9387.8048 4800 0.089473674 -3.0337454 0 -2.9509265 -1.023674 9423.1942 5000 0.089916902 -3.023759 0 -2.9405298 -1.0178836 9448.3239 -Loop time of 5.34534 on 4 procs for 5000 steps with 8141 atoms +Loop time of 5.86098 on 4 procs for 5000 steps with 8141 atoms -Pair time (%) = 2.82892 (52.923) -Neigh time (%) = 0.103983 (1.9453) -Comm time (%) = 1.56182 (29.2182) -Outpt time (%) = 0.110218 (2.06195) -Other time (%) = 0.740409 (13.8515) +Pair time (%) = 2.87086 (48.9826) +Neigh time (%) = 0.104604 (1.78475) +Comm time (%) = 1.96126 (33.4629) +Outpt time (%) = 0.111139 (1.89626) +Other time (%) = 0.813119 (13.8734) Nlocal: 2035.25 ave 2064 max 2015 min Histogram: 1 1 0 0 0 1 0 0 0 1 diff --git a/examples/dipole/log.dipole.22Jan08.linux.1 b/examples/dipole/log.dipole.22Jan08.linux.1 new file mode 100644 index 0000000000..721c34def3 --- /dev/null +++ b/examples/dipole/log.dipole.22Jan08.linux.1 @@ -0,0 +1,83 @@ +LAMMPS (22 Jan 2008) +# Point dipoles in a 2d box + +units lj +atom_style dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 200 atoms + +mass 1 1.0 +shape 1 1 1 1 +dipole 1 0.75 +set group all dipole/random 98934 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/dipole +fix 2 all enforce2d + +timestep 0.005 + +thermo_style dipole +thermo 500 + +dump 1 all custom 200 dump.dipole tag type x y z mux muy muz + +run 10000 +Memory usage per processor = 2.56176 Mbytes +Step Temp E_pair RotKEdip TotEng Press + 0 0 -2.1909822 0 -2.1909822 -2.5750971 + 500 0.34233475 -2.7418258 0.24173184 -2.4020585 -0.8249727 + 1000 0.40850608 -2.8229537 0.27293115 -2.4175114 -0.38840717 + 1500 0.46270975 -2.8375913 0.22769216 -2.3783518 -0.53206048 + 2000 0.4270947 -2.8138111 0.24389202 -2.3899196 0.25105158 + 2500 0.46550519 -2.8605248 0.25562605 -2.3985109 -0.10749413 + 3000 0.37129975 -2.7740526 0.28447642 -2.4055376 0.14916017 + 3500 0.40305766 -2.7807076 0.26919316 -2.3806729 0.11443486 + 4000 0.48536295 -2.8671661 0.28437141 -2.3854433 0.018686085 + 4500 0.47219333 -2.824163 0.25996916 -2.3555111 -0.28502945 + 5000 0.44632334 -2.8032518 0.27255518 -2.3602759 0.45640206 + 5500 0.43932904 -2.8303277 0.33650528 -2.3942937 -0.38492346 + 6000 0.42729639 -2.7949298 0.29849372 -2.3708381 -0.10124264 + 6500 0.48190742 -2.8484234 0.30983979 -2.3701303 -0.12613324 + 7000 0.45500162 -2.7937993 0.27895684 -2.3422102 -0.30300725 + 7500 0.42030636 -2.76312 0.2825497 -2.3459659 -0.36661933 + 8000 0.44568772 -2.8027613 0.3069003 -2.3604162 0.045204393 + 8500 0.41480874 -2.7621404 0.29893023 -2.3504427 0.1157167 + 9000 0.44065911 -2.7181551 0.24985047 -2.280801 -0.40091142 + 9500 0.48467975 -2.7777386 0.27895614 -2.296694 -0.097144544 + 10000 0.49906178 -2.7547088 0.25284525 -2.25939 0.077725534 +Loop time of 1.88938 on 1 procs for 10000 steps with 200 atoms + +Pair time (%) = 1.46976 (77.7907) +Neigh time (%) = 0.0489957 (2.59322) +Comm time (%) = 0.0787163 (4.16625) +Outpt time (%) = 0.0311885 (1.65073) +Other time (%) = 0.260716 (13.7991) + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 147 ave 147 max 147 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1657 ave 1657 max 1657 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1657 +Ave neighs/atom = 8.285 +Neighbor list builds = 693 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.22Jan08.linux.4 b/examples/dipole/log.dipole.22Jan08.linux.4 new file mode 100644 index 0000000000..5239cc80ba --- /dev/null +++ b/examples/dipole/log.dipole.22Jan08.linux.4 @@ -0,0 +1,83 @@ +LAMMPS (22 Jan 2008) +# Point dipoles in a 2d box + +units lj +atom_style dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 200 atoms + +mass 1 1.0 +shape 1 1 1 1 +dipole 1 0.75 +set group all dipole/random 98934 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/dipole +fix 2 all enforce2d + +timestep 0.005 + +thermo_style dipole +thermo 500 + +dump 1 all custom 200 dump.dipole tag type x y z mux muy muz + +run 10000 +Memory usage per processor = 2.55191 Mbytes +Step Temp E_pair RotKEdip TotEng Press + 0 0 -2.1909822 0 -2.1909822 -2.5750971 + 500 0.34233475 -2.7418258 0.24173184 -2.4020585 -0.8249727 + 1000 0.40850608 -2.8229537 0.27293115 -2.4175114 -0.38840717 + 1500 0.46270972 -2.8375913 0.2276923 -2.3783519 -0.53206031 + 2000 0.42704811 -2.8139804 0.24400489 -2.3901351 0.25133976 + 2500 0.40325733 -2.8042036 0.25911523 -2.4039707 -0.13768351 + 3000 0.45063306 -2.8607567 0.27045037 -2.4135034 -0.37718214 + 3500 0.42668399 -2.8200273 0.25159644 -2.3965435 -0.2446625 + 4000 0.38793379 -2.7984855 0.29313805 -2.4134612 -0.085904856 + 4500 0.39414808 -2.7972983 0.3023501 -2.4061063 -0.1483928 + 5000 0.43541363 -2.7938176 0.24062138 -2.3616696 0.16044322 + 5500 0.53988257 -2.8823448 0.24421771 -2.3465113 0.14220621 + 6000 0.50251988 -2.8270371 0.23327585 -2.3282861 -0.12637044 + 6500 0.42508207 -2.7997548 0.30176493 -2.3778609 -0.016170475 + 7000 0.40603126 -2.7515392 0.28132311 -2.3485531 -0.2059805 + 7500 0.48430095 -2.8009045 0.2458131 -2.3202358 0.10495345 + 8000 0.48530036 -2.8505581 0.30952827 -2.3688975 -0.092482458 + 8500 0.40693493 -2.7151281 0.25468919 -2.3112452 -0.43234161 + 9000 0.44411326 -2.7437233 0.25238223 -2.3029409 0.17321304 + 9500 0.44360073 -2.7891931 0.33550072 -2.3489194 -0.34093083 + 10000 0.46949085 -2.7619603 0.27094222 -2.2959906 0.06991871 +Loop time of 4.8123 on 4 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.457601 (9.50898) +Neigh time (%) = 0.0173309 (0.360137) +Comm time (%) = 3.3977 (70.6044) +Outpt time (%) = 0.0532327 (1.10618) +Other time (%) = 0.886439 (18.4203) + +Nlocal: 50 ave 53 max 45 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 88.75 ave 92 max 84 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 411.5 ave 439 max 344 min +Histogram: 1 0 0 0 0 0 0 0 1 2 + +Total # of neighbors = 1646 +Ave neighs/atom = 8.23 +Neighbor list builds = 690 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.5Oct07.linux.1 b/examples/dipole/log.dipole.5Oct07.linux.1 deleted file mode 100644 index 71ed2fb0de..0000000000 --- a/examples/dipole/log.dipole.5Oct07.linux.1 +++ /dev/null @@ -1,83 +0,0 @@ -LAMMPS (5 Oct 2007) -# Point dipoles in a 2d box - -units lj -atom_style dipole -dimension 2 - -lattice sq2 0.7 -Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 200 atoms - -mass 1 1.0 -shape 1 1 1 1 -dipole 1 0.75 -set group all dipole/random 98934 - 200 settings made for dipole/random - -velocity all create 0.0 87287 mom no - -pair_style dipole/cut 2.5 -pair_coeff * * 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 - -fix 1 all nve/dipole -fix 2 all enforce2d - -timestep 0.005 - -thermo_style dipole -thermo 500 - -dump 1 all custom 200 dump.dipole tag type x y z mux muy muz - -run 10000 -Memory usage per processor = 2.21843 Mbytes -Step Temp E_pair RotKEdip TotEng Press - 0 0 -2.0679113 0 -2.0679113 -2.4458727 - 500 0.42039344 -2.7551929 0.33950039 -2.3379524 -0.48061665 - 1000 0.50878493 -2.8017526 0.2992614 -2.2967836 -0.25867639 - 1500 0.45960022 -2.731054 0.29336803 -2.2749008 -0.3217902 - 2000 0.47360371 -2.7448661 0.30109673 -2.2748144 -0.17210696 - 2500 0.43952731 -2.7384146 0.34668044 -2.3021838 -0.14535227 - 3000 0.44681328 -2.6900838 0.28230561 -2.2466216 0.028960568 - 3500 0.44164432 -2.682762 0.29393492 -2.24443 -0.086391667 - 4000 0.43473683 -2.6527122 0.28661015 -2.2212359 -0.1442652 - 4500 0.49830922 -2.7130246 0.30417375 -2.2184527 -0.33252984 - 5000 0.4291924 -2.6327366 0.30445704 -2.2067631 0.0094153336 - 5500 0.47253861 -2.6407347 0.28070667 -2.1717401 -0.11294241 - 6000 0.49891161 -2.6703629 0.2910773 -2.1751932 -0.19821171 - 6500 0.44239448 -2.6245046 0.31253707 -2.1854281 -0.16695927 - 7000 0.46006065 -2.6151747 0.29179326 -2.1585645 -0.20586591 - 7500 0.47412963 -2.6442765 0.32577795 -2.1737028 -0.13433091 - 8000 0.50423853 -2.6610862 0.32029422 -2.1606294 0.0065949141 - 8500 0.46857735 -2.6307076 0.34607831 -2.1656446 0.23211978 - 9000 0.52144103 -2.6737851 0.3505511 -2.1562548 0.031940389 - 9500 0.47950461 -2.5753139 0.28829996 -2.0994056 0.26534927 - 10000 0.50036467 -2.6110384 0.3142901 -2.1144264 0.37467431 -Loop time of 1.88366 on 1 procs for 10000 steps with 200 atoms - -Pair time (%) = 1.46669 (77.8639) -Neigh time (%) = 0.0512874 (2.72276) -Comm time (%) = 0.076247 (4.04781) -Outpt time (%) = 0.0315452 (1.67468) -Other time (%) = 0.257888 (13.6908) - -Nlocal: 200 ave 200 max 200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 145 ave 145 max 145 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1622 ave 1622 max 1622 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1622 -Ave neighs/atom = 8.11 -Neighbor list builds = 715 -Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.5Oct07.linux.4 b/examples/dipole/log.dipole.5Oct07.linux.4 deleted file mode 100644 index 62aca25d61..0000000000 --- a/examples/dipole/log.dipole.5Oct07.linux.4 +++ /dev/null @@ -1,83 +0,0 @@ -LAMMPS (5 Oct 2007) -# Point dipoles in a 2d box - -units lj -atom_style dipole -dimension 2 - -lattice sq2 0.7 -Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 -region box block 0 10 0 10 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 200 atoms - -mass 1 1.0 -shape 1 1 1 1 -dipole 1 0.75 -set group all dipole/random 98934 - 200 settings made for dipole/random - -velocity all create 0.0 87287 mom no - -pair_style dipole/cut 2.5 -pair_coeff * * 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 - -fix 1 all nve/dipole -fix 2 all enforce2d - -timestep 0.005 - -thermo_style dipole -thermo 500 - -dump 1 all custom 200 dump.dipole tag type x y z mux muy muz - -run 10000 -Memory usage per processor = 2.20859 Mbytes -Step Temp E_pair RotKEdip TotEng Press - 0 0 -2.0679113 0 -2.0679113 -2.4458727 - 500 0.42039344 -2.7551929 0.33950039 -2.3379524 -0.48061665 - 1000 0.50878493 -2.8017526 0.2992614 -2.2967836 -0.25867639 - 1500 0.45960021 -2.7310538 0.29336781 -2.2749006 -0.32178992 - 2000 0.4735965 -2.7447711 0.30086891 -2.2747266 -0.17123827 - 2500 0.42826776 -2.6852885 0.2911867 -2.2602327 -0.30919753 - 3000 0.50793244 -2.732024 0.26186311 -2.227901 -0.43700008 - 3500 0.44936306 -2.7048124 0.31873031 -2.2588195 -0.39259989 - 4000 0.47511487 -2.679565 0.26814249 -2.2080134 -0.31609374 - 4500 0.46967633 -2.7065631 0.32776671 -2.2404094 -0.25362701 - 5000 0.49764216 -2.6821313 0.28037266 -2.1882215 0.072700928 - 5500 0.47400335 -2.6210554 0.25305638 -2.1506071 0.082276355 - 6000 0.53273657 -2.6862006 0.28126425 -2.1574595 -0.2898968 - 6500 0.55067016 -2.7128141 0.30635684 -2.166274 -0.27917255 - 7000 0.50656861 -2.6772754 0.32697465 -2.1745061 0.045617257 - 7500 0.48505179 -2.6707057 0.3522519 -2.1892918 0.20518305 - 8000 0.48530142 -2.6555882 0.35880558 -2.1739265 -0.009735365 - 8500 0.49628102 -2.6415772 0.34052186 -2.1490183 -0.20832079 - 9000 0.53812714 -2.6452393 0.29587662 -2.1111481 0.17270699 - 9500 0.51178398 -2.6384404 0.33284132 -2.1304948 0.13586996 - 10000 0.47827283 -2.5522408 0.28267922 -2.077555 0.015905654 -Loop time of 4.85885 on 4 procs for 10000 steps with 200 atoms - -Pair time (%) = 0.452714 (9.31732) -Neigh time (%) = 0.0164055 (0.337641) -Comm time (%) = 3.28756 (67.6613) -Outpt time (%) = 0.177048 (3.64382) -Other time (%) = 0.925118 (19.0399) - -Nlocal: 50 ave 53 max 43 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 89.75 ave 94 max 87 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Neighs: 404.75 ave 457 max 332 min -Histogram: 1 0 0 0 0 0 2 0 0 1 - -Total # of neighbors = 1619 -Ave neighs/atom = 8.095 -Neighbor list builds = 717 -Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.22Jan08.linux.1 b/examples/ellipse/log.ellipse.22Jan08.linux.1 new file mode 100644 index 0000000000..fc18371ef7 --- /dev/null +++ b/examples/ellipse/log.ellipse.22Jan08.linux.1 @@ -0,0 +1,141 @@ +LAMMPS (22 Jan 2008) +# Ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set group all quat/random 18238 + 400 settings made for quat/random + +mass 1 1.0 +mass 2 1.5 +shape 1 1 1 1 +shape 2 3 1 1 + +compute rot all temp/asphere +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk + +fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 +fix 2 all enforce2d + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 2.5914 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.1564825 0 2.391 0.04782 20000 + 100 1.838411 0 2.0383382 0.039613219 20582.404 + 200 2.1840926 0 2.4216127 0.046586295 20792.49 + 300 1.9277991 0 2.1374472 0.045558261 18766.715 + 400 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57 + 500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467 + 600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617 + 700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736 + 800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256 + 900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457 + 1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096 + 1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814 + 1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534 + 1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376 + 1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519 + 1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045 + 1600 2.0224945 -3.2441781 -1.0982354 0.54437381 1120.6403 + 1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462 + 1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081 + 1900 2.0206629 -3.159343 -1.0374344 0.72829367 1196.1151 + 2000 1.9665091 -3.2421939 -1.2158182 0.66817261 1162.3788 +Loop time of 1.24727 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.9127 (73.1756) +Neigh time (%) = 0.0137322 (1.10098) +Comm time (%) = 0.0217996 (1.74778) +Outpt time (%) = 0.0341289 (2.73628) +Other time (%) = 0.264913 (21.2394) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 241 ave 241 max 241 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2899 ave 2899 max 2899 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2899 +Ave neighs/atom = 7.2475 +Neighbor list builds = 116 +Dangerous builds = 66 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 2.5924 Mbytes +Step rot E_pair TotEng Press Volume + 2000 1.9665091 -3.2421939 -1.2158182 0.66817261 1162.3788 + 2100 1.8708937 -3.1339765 -1.2087845 0.65485928 1162.3788 + 2200 1.9126691 -3.1751558 -1.1398886 0.64965308 1162.3788 + 2300 1.8486671 -3.106799 -1.1627689 0.7992831 1162.3788 + 2400 1.9064396 -3.1727593 -1.1529333 0.65253656 1162.3788 + 2500 1.9271407 -3.196764 -1.170919 0.69672634 1162.3788 + 2600 1.9128576 -3.1780462 -1.1737268 0.49259816 1162.3788 + 2700 1.8577605 -3.1183107 -1.1469431 0.69798298 1162.3788 + 2800 1.8968015 -3.1635109 -1.1706025 0.72238772 1162.3788 + 2900 1.9243377 -3.1936655 -1.2164049 0.71602441 1162.3788 + 3000 1.9744936 -3.2522509 -1.1675852 0.973599 1162.3788 + 3100 1.9958325 -3.2744643 -1.1947121 0.74284674 1162.3788 + 3200 1.970421 -3.2446567 -1.1999887 0.82553849 1162.3788 + 3300 2.0258625 -3.3090808 -1.1388773 0.92883543 1162.3788 + 3400 1.8890826 -3.1558929 -1.1949006 0.79651332 1162.3788 + 3500 1.995457 -3.2762027 -1.1679919 0.56633624 1162.3788 + 3600 1.931652 -3.2051941 -1.1993639 0.64332962 1162.3788 + 3700 1.9274391 -3.1996536 -1.1892997 0.30677766 1162.3788 + 3800 1.9107307 -3.1825901 -1.2150398 0.76019944 1162.3788 + 3900 2.0003232 -3.2826031 -1.2144381 0.69551187 1162.3788 + 4000 1.9971268 -3.2783688 -1.2104061 0.67606395 1162.3788 +Loop time of 1.42325 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 1.13466 (79.7228) +Neigh time (%) = 0.0079174 (0.55629) +Comm time (%) = 0.0247726 (1.74057) +Outpt time (%) = 0.0347703 (2.44301) +Other time (%) = 0.221135 (15.5373) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 240 ave 240 max 240 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2941 ave 2941 max 2941 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2941 +Ave neighs/atom = 7.3525 +Neighbor list builds = 46 +Dangerous builds = 0 + diff --git a/examples/ellipse/log.ellipse.22Jan08.linux.4 b/examples/ellipse/log.ellipse.22Jan08.linux.4 new file mode 100644 index 0000000000..23d3378b88 --- /dev/null +++ b/examples/ellipse/log.ellipse.22Jan08.linux.4 @@ -0,0 +1,141 @@ +LAMMPS (22 Jan 2008) +# Ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set group all quat/random 18238 + 400 settings made for quat/random + +mass 1 1.0 +mass 2 1.5 +shape 1 1 1 1 +shape 2 3 1 1 + +compute rot all temp/asphere +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk + +fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 +fix 2 all enforce2d + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 2.55985 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.1564825 0 2.391 0.04782 20000 + 100 1.838411 0 2.0383382 0.039613219 20582.404 + 200 2.1840926 0 2.4216127 0.046586295 20792.49 + 300 1.9277991 0 2.1374472 0.045558261 18766.715 + 400 2.1320898 -0.00053003398 2.3634243 0.067260787 14046.57 + 500 2.0125529 -0.044948035 2.1687617 0.10245426 8750.3467 + 600 2.0786425 -0.23406014 1.9442479 0.22613511 4851.3617 + 700 2.2133435 -0.69014988 1.5954372 0.54309778 2612.3736 + 800 1.9098353 -1.4850103 0.51347537 1.3704181 1483.4256 + 900 2.1260352 -2.8142501 -0.59067406 3.1656374 962.6457 + 1000 1.6045695 -4.3144152 -2.6174061 2.546312 768.15096 + 1100 1.8583682 -4.7215526 -2.7550345 2.2351608 721.1814 + 1200 2.0033979 -4.4224318 -2.3394492 1.497766 762.68534 + 1300 1.9444498 -3.9403965 -1.8821931 0.71183994 853.44376 + 1400 2.0389741 -3.5330024 -1.3903083 0.56027235 953.42519 + 1500 1.9557022 -3.3648518 -1.315844 0.5652338 1045.7045 + 1600 2.0224945 -3.2441781 -1.0982355 0.54437381 1120.6403 + 1700 2.0299156 -3.0845458 -0.92406001 0.48408419 1184.9462 + 1800 2.0251982 -2.9795387 -0.83247158 0.52149705 1215.081 + 1900 2.0206629 -3.159343 -1.0374344 0.72829366 1196.1151 + 2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788 +Loop time of 1.48207 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.262188 (17.6907) +Neigh time (%) = 0.00443518 (0.299256) +Comm time (%) = 0.704064 (47.5055) +Outpt time (%) = 0.0561122 (3.78607) +Other time (%) = 0.45527 (30.7185) + +Nlocal: 100 ave 114 max 89 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 143.75 ave 150 max 134 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 724.75 ave 888 max 603 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 2899 +Ave neighs/atom = 7.2475 +Neighbor list builds = 116 +Dangerous builds = 66 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 2.56108 Mbytes +Step rot E_pair TotEng Press Volume + 2000 1.9665091 -3.2421939 -1.2158181 0.66817261 1162.3788 + 2100 1.8708938 -3.1339766 -1.2087845 0.65485904 1162.3788 + 2200 1.9126692 -3.1751559 -1.1398886 0.64965265 1162.3788 + 2300 1.8486668 -3.1067986 -1.1627689 0.79928388 1162.3788 + 2400 1.9064384 -3.172758 -1.1529331 0.65253881 1162.3788 + 2500 1.9271407 -3.1967644 -1.170919 0.69672795 1162.3788 + 2600 1.9128672 -3.1780573 -1.173728 0.49255026 1162.3788 + 2700 1.8577651 -3.118316 -1.1469407 0.69794398 1162.3788 + 2800 1.896808 -3.1635198 -1.1706185 0.72233802 1162.3788 + 2900 1.9244369 -3.1937775 -1.2164447 0.71557304 1162.3788 + 3000 1.9743523 -3.2520956 -1.1675977 0.97482809 1162.3788 + 3100 1.996246 -3.2749273 -1.194868 0.74170535 1162.3788 + 3200 1.9705094 -3.2447603 -1.1997475 0.8278483 1162.3788 + 3300 2.0273054 -3.3108123 -1.1389432 0.92136684 1162.3788 + 3400 1.8906596 -3.1579072 -1.1949426 0.76619179 1162.3788 + 3500 1.9983053 -3.2795554 -1.1695681 0.60352395 1162.3788 + 3600 1.9635271 -3.2409899 -1.2167445 0.4863415 1162.3788 + 3700 1.9144359 -3.1843815 -1.2155475 0.42825617 1162.3788 + 3800 1.9125088 -3.1825738 -1.2078829 0.58850208 1162.3788 + 3900 1.9607643 -3.2375105 -1.2043099 0.50399343 1162.3788 + 4000 1.9199974 -3.1924774 -1.1937016 1.0992901 1162.3788 +Loop time of 1.30075 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.334192 (25.6922) +Neigh time (%) = 0.00251496 (0.193347) +Comm time (%) = 0.706741 (54.3333) +Outpt time (%) = 0.0571193 (4.39126) +Other time (%) = 0.200183 (15.3898) + +Nlocal: 100 ave 112 max 86 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 152.5 ave 161 max 131 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 740.5 ave 888 max 623 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 2962 +Ave neighs/atom = 7.405 +Neighbor list builds = 46 +Dangerous builds = 0 + diff --git a/examples/ellipse/log.gayberne.5Oct07.linux.1 b/examples/ellipse/log.gayberne.5Oct07.linux.1 deleted file mode 100644 index c1fa0136b6..0000000000 --- a/examples/ellipse/log.gayberne.5Oct07.linux.1 +++ /dev/null @@ -1,141 +0,0 @@ -LAMMPS (5 Oct 2007) -# Ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 38 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -velocity all create 2.4 87287 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk - -fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 -fix 2 all enforce2d - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 2.24808 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.1910653 0 2.391 0.04782 20000 - 100 1.8095627 0 1.9746853 0.038390446 20574.757 - 200 2.2122326 0 2.4140988 0.046564771 20737.556 - 300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848 - 400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123 - 500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439 - 600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119 - 700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519 - 800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721 - 900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876 - 1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341 - 1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198 - 1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266 - 1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299 - 1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676 - 1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927 - 1600 1.8804439 -3.403727 -1.4501073 0.71137234 1048.0854 - 1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363 - 1800 1.9209703 -3.4235716 -1.425094 0.66306974 1116.0986 - 1900 2.0782358 -3.4434636 -1.2999904 0.85753296 1123.1083 - 2000 1.913813 -3.4337877 -1.4476809 0.76521957 1122.0104 -Loop time of 1.34096 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.998966 (74.4963) -Neigh time (%) = 0.0142684 (1.06404) -Comm time (%) = 0.0232384 (1.73297) -Outpt time (%) = 0.0350761 (2.61574) -Other time (%) = 0.269413 (20.091) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 289 ave 289 max 289 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2982 ave 2982 max 2982 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2982 -Ave neighs/atom = 7.455 -Neighbor list builds = 117 -Dangerous builds = 68 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 2.24907 Mbytes -Step rot E_pair TotEng Press Volume - 2000 1.913813 -3.4337877 -1.4476809 0.76521957 1122.0104 - 2100 1.9392734 -3.4624792 -1.4465536 0.55728534 1122.0104 - 2200 1.9484372 -3.4756538 -1.4300779 0.85520705 1122.0104 - 2300 1.9932144 -3.5292307 -1.4614194 1.0101492 1122.0104 - 2400 1.9870773 -3.5233349 -1.4623489 0.84050703 1122.0104 - 2500 2.008909 -3.5472136 -1.4365552 0.62243452 1122.0104 - 2600 1.9248384 -3.4544998 -1.4277814 0.62904921 1122.0104 - 2700 1.9676982 -3.5014783 -1.4163428 0.93455061 1122.0104 - 2800 1.9634201 -3.4965253 -1.4437866 0.60426251 1122.0104 - 2900 1.8942982 -3.4183082 -1.4610915 0.96307431 1122.0104 - 3000 1.9507023 -3.4763696 -1.4868716 0.66418626 1122.0104 - 3100 1.9692369 -3.4976199 -1.4313664 0.52025108 1122.0104 - 3200 1.9061527 -3.4236291 -1.4320272 0.21933983 1122.0104 - 3300 1.8522206 -3.3654471 -1.4250894 0.68162268 1122.0104 - 3400 1.8435473 -3.3579876 -1.4294877 0.53218256 1122.0104 - 3500 1.8652812 -3.3822322 -1.4306304 0.64363163 1122.0104 - 3600 1.906713 -3.4263208 -1.4368148 0.34955899 1122.0104 - 3700 1.8921623 -3.4096991 -1.4272177 0.49670614 1122.0104 - 3800 1.8440869 -3.358654 -1.4404377 0.66324137 1122.0104 - 3900 1.8658234 -3.3813354 -1.4486617 0.65460693 1122.0104 - 4000 1.7952836 -3.3059557 -1.4696545 0.61997638 1122.0104 -Loop time of 1.50554 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 1.22338 (81.2585) -Neigh time (%) = 0.0090003 (0.597811) -Comm time (%) = 0.0273209 (1.81468) -Outpt time (%) = 0.0354002 (2.35132) -Other time (%) = 0.210441 (13.9777) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 252 ave 252 max 252 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2979 ave 2979 max 2979 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2979 -Ave neighs/atom = 7.4475 -Neighbor list builds = 47 -Dangerous builds = 0 - diff --git a/examples/ellipse/log.gayberne.5Oct07.linux.4 b/examples/ellipse/log.gayberne.5Oct07.linux.4 deleted file mode 100644 index 2e2215dbbb..0000000000 --- a/examples/ellipse/log.gayberne.5Oct07.linux.4 +++ /dev/null @@ -1,141 +0,0 @@ -LAMMPS (5 Oct 2007) -# Ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 38 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -velocity all create 2.4 87287 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -dump 1 all custom 100 dump.ellipse tag type x y z quatw quati quatj quatk - -fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 -fix 2 all enforce2d - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 2.21653 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.1910653 0 2.391 0.04782 20000 - 100 1.8095627 0 1.9746853 0.038390446 20574.757 - 200 2.2122326 0 2.4140988 0.046564771 20737.556 - 300 1.9063379 -1.214926e-05 2.0802791 0.044571535 18668.848 - 400 2.14459 -0.00065227227 2.3396287 0.067112127 13932.123 - 500 1.9839619 -0.027216549 2.1106955 0.097030863 8670.8439 - 600 2.1813245 -0.22525728 1.9958423 0.22257746 4767.8119 - 700 2.1573483 -0.58326488 1.5801843 0.84713222 2584.519 - 800 1.597355 -1.396491 0.18782136 0.97433767 1507.2721 - 900 2.437693 -2.7450948 -0.224847 2.3554255 974.53876 - 1000 1.4397708 -4.3642585 -2.8750355 2.3391635 758.96341 - 1100 2.0019719 -5.0196156 -2.9228438 3.4499334 690.43198 - 1200 1.8533049 -4.6254312 -2.676135 0.32615846 747.72266 - 1300 2.1345511 -4.0901956 -1.8707205 1.2073927 822.89299 - 1400 1.8835579 -3.7674375 -1.7862324 0.15959829 916.22676 - 1500 2.1664981 -3.601865 -1.3511416 0.43163361 988.61927 - 1600 1.8804439 -3.403727 -1.4501073 0.71137235 1048.0854 - 1700 2.1047833 -3.4408214 -1.2233404 0.68547035 1090.6363 - 1800 1.9209703 -3.4235716 -1.425094 0.66306973 1116.0986 - 1900 2.0782358 -3.4434636 -1.2999903 0.85753294 1123.1083 - 2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104 -Loop time of 1.47109 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.268236 (18.2338) -Neigh time (%) = 0.00441265 (0.299958) -Comm time (%) = 0.695434 (47.2734) -Outpt time (%) = 0.0549261 (3.7337) -Other time (%) = 0.448082 (30.4592) - -Nlocal: 100 ave 108 max 82 min -Histogram: 1 0 0 0 0 0 0 0 1 2 -Nghost: 146.25 ave 154 max 139 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 745.5 ave 843 max 560 min -Histogram: 1 0 0 0 0 0 0 0 2 1 - -Total # of neighbors = 2982 -Ave neighs/atom = 7.455 -Neighbor list builds = 117 -Dangerous builds = 68 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 2.21749 Mbytes -Step rot E_pair TotEng Press Volume - 2000 1.913813 -3.4337877 -1.4476809 0.7652196 1122.0104 - 2100 1.9392734 -3.4624792 -1.4465536 0.55728527 1122.0104 - 2200 1.9484372 -3.4756538 -1.430078 0.85520698 1122.0104 - 2300 1.9932147 -3.5292311 -1.4614196 1.0101481 1122.0104 - 2400 1.9870766 -3.5233342 -1.4623482 0.84050897 1122.0104 - 2500 2.0089076 -3.5472127 -1.4365562 0.62243991 1122.0104 - 2600 1.9248404 -3.4545027 -1.4277817 0.62903775 1122.0104 - 2700 1.9676964 -3.5014778 -1.4163444 0.93454271 1122.0104 - 2800 1.9634123 -3.4965184 -1.4437805 0.6042572 1122.0104 - 2900 1.8942778 -3.4182826 -1.4610692 0.96320768 1122.0104 - 3000 1.9508272 -3.4765008 -1.4870311 0.66384122 1122.0104 - 3100 1.9693971 -3.4977959 -1.4314692 0.51799815 1122.0104 - 3200 1.9061859 -3.4235391 -1.4320175 0.21930105 1122.0104 - 3300 1.8507455 -3.3642208 -1.4253415 0.68947825 1122.0104 - 3400 1.8475658 -3.3622885 -1.4300297 0.51439111 1122.0104 - 3500 1.8686479 -3.3851861 -1.4239649 0.65619019 1122.0104 - 3600 1.9045242 -3.4225094 -1.4283796 0.3990323 1122.0104 - 3700 1.8508053 -3.3647144 -1.4275746 0.63320963 1122.0104 - 3800 1.8686968 -3.3861007 -1.450784 0.53652248 1122.0104 - 3900 1.9279105 -3.4508746 -1.4489514 0.41331452 1122.0104 - 4000 1.8881881 -3.4077594 -1.4471586 0.48356986 1122.0104 -Loop time of 1.25137 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.335973 (26.8483) -Neigh time (%) = 0.00260264 (0.207982) -Comm time (%) = 0.674996 (53.9404) -Outpt time (%) = 0.055564 (4.44024) -Other time (%) = 0.182239 (14.5631) - -Nlocal: 100 ave 115 max 76 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 142.5 ave 157 max 133 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 736.75 ave 891 max 512 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 2947 -Ave neighs/atom = 7.3675 -Neighbor list builds = 47 -Dangerous builds = 0 - diff --git a/examples/ellipse/log.resquared.5Oct07.linux.1 b/examples/ellipse/log.resquared.5Oct07.linux.1 deleted file mode 100644 index 00cb11f93a..0000000000 --- a/examples/ellipse/log.resquared.5Oct07.linux.1 +++ /dev/null @@ -1,147 +0,0 @@ -LAMMPS (5 Oct 2007) -# RESquared ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 38 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -velocity all create 2.4 87287 loop geom - -#pair_style gayberne 1.0 3.0 1.0 4.0 -#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -pair_style resquared 4.0 -pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -#dump 1 all custom 100 dump.gayberne # tag type x y z quatw quati quatj quatk - -dump 1 all custom 100 dump.resquared tag type x y z quatw quati quatj quatk - -fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 -fix 2 all enforce2d - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 2.24808 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.1910653 0 2.391 0.04782 20000 - 100 1.8095627 0 1.9746853 0.038390446 20574.757 - 200 2.2122326 0 2.4140988 0.046564771 20737.556 - 300 1.9063376 -5.7129771e-07 2.0802903 0.044572407 18668.848 - 400 2.1443027 -4.1525764e-05 2.3399288 0.067177103 13932.17 - 500 1.9935737 0.020739237 2.1709918 0.11614411 8676.7091 - 600 2.0758546 0.14241195 2.2377541 0.42402912 4825.6843 - 700 2.0126007 0.13606636 2.1889045 0.70828423 2838.8217 - 800 1.6462918 0.2046157 1.8512218 1.2376454 1892.2685 - 900 2.190847 0.30083633 2.5138928 2.2184314 1514.3405 - 1000 1.3598624 0.091198957 1.4911943 0.88175797 1539.8707 - 1100 2.8445227 0.11328079 3.0592352 1.2795802 1730.3911 - 1200 1.3382362 0.040390813 1.4257646 0.42380767 2154.7415 - 1300 2.7512047 0.077319995 2.9113574 0.65020381 2663.8909 - 1400 1.5020205 0.036823371 1.5702929 0.29246763 3222.4577 - 1500 2.3675283 0.038543836 2.4356404 0.40520771 3466.977 - 1600 1.7835072 0.093405966 1.9051993 0.45990301 3303.3659 - 1700 1.9533673 0.12927983 2.1439979 0.65856182 2800.1559 - 1800 2.1374757 0.13952435 2.3364613 0.88232342 2276.3173 - 1900 1.5819658 0.19418472 1.784052 1.1003878 1899.366 - 2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093 -Loop time of 2.19601 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 1.87699 (85.4727) -Neigh time (%) = 0.0140491 (0.639752) -Comm time (%) = 0.015686 (0.714296) -Outpt time (%) = 0.0341499 (1.55508) -Other time (%) = 0.255136 (11.6181) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 197 ave 197 max 197 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1817 ave 1817 max 1817 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1817 -Ave neighs/atom = 4.5425 -Neighbor list builds = 152 -Dangerous builds = 83 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 2.24907 Mbytes -Step rot E_pair TotEng Press Volume - 2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093 - 2100 2.4704706 0.20979826 2.8181123 1.5528216 1686.1093 - 2200 2.4870518 0.19166309 2.8234014 1.5033296 1686.1093 - 2300 2.4979294 0.17991997 2.8150474 1.4820467 1686.1093 - 2400 2.4528898 0.22907402 2.8177607 1.6359713 1686.1093 - 2500 2.4736478 0.20644427 2.8205459 1.5542491 1686.1093 - 2600 2.4459311 0.23690159 2.7285446 1.7818242 1686.1093 - 2700 2.5049454 0.17219678 2.7322165 1.4206231 1686.1093 - 2800 2.4375688 0.2457243 2.7808663 1.7703798 1686.1093 - 2900 2.4809391 0.19837454 2.7666384 1.5039555 1686.1093 - 3000 2.4057445 0.28017977 2.8000918 2.0077193 1686.1093 - 3100 2.501681 0.175622 2.7685873 1.5086241 1686.1093 - 3200 2.5137428 0.16265329 2.7993588 1.4172503 1686.1093 - 3300 2.4554425 0.22611273 2.8045787 1.701504 1686.1093 - 3400 2.4748543 0.20510794 2.8207304 1.6366181 1686.1093 - 3500 2.4759985 0.20389249 2.8002404 1.6521669 1686.1093 - 3600 2.4758346 0.20403353 2.7711828 1.5710022 1686.1093 - 3700 2.4787227 0.20086917 2.770613 1.5403745 1686.1093 - 3800 2.446548 0.23584146 2.7262009 1.6718807 1686.1093 - 3900 2.4748471 0.20500365 2.7587198 1.5545469 1686.1093 - 4000 2.4462716 0.23631996 2.8256605 1.7138586 1686.1093 -Loop time of 3.82609 on 1 procs for 2000 steps with 400 atoms - -Pair time (%) = 3.55299 (92.8621) -Neigh time (%) = 0.00729918 (0.190774) -Comm time (%) = 0.0212815 (0.556221) -Outpt time (%) = 0.0343854 (0.89871) -Other time (%) = 0.210135 (5.49216) - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 200 ave 200 max 200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1802 ave 1802 max 1802 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1802 -Ave neighs/atom = 4.505 -Neighbor list builds = 55 -Dangerous builds = 0 diff --git a/examples/ellipse/log.resquared.5Oct07.linux.4 b/examples/ellipse/log.resquared.5Oct07.linux.4 deleted file mode 100644 index 68fbfb7d93..0000000000 --- a/examples/ellipse/log.resquared.5Oct07.linux.4 +++ /dev/null @@ -1,147 +0,0 @@ -LAMMPS (5 Oct 2007) -# RESquared ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 38 settings made for type/fraction -set group all quat/random 18238 - 400 settings made for quat/random - -mass 1 1.0 -mass 2 1.5 -shape 1 1 1 1 -shape 2 3 1 1 - -compute rot all temp/asphere -velocity all create 2.4 87287 loop geom - -#pair_style gayberne 1.0 3.0 1.0 4.0 -#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -pair_style resquared 4.0 -pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -#dump 1 all custom 100 dump.gayberne # tag type x y z quatw quati quatj quatk - -dump 1 all custom 100 dump.resquared tag type x y z quatw quati quatj quatk - -fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0 -fix 2 all enforce2d - -# equilibrate to shrink box around dilute system - -run 2000 -Memory usage per processor = 2.21653 Mbytes -Step rot E_pair TotEng Press Volume - 0 2.1910653 0 2.391 0.04782 20000 - 100 1.8095627 0 1.9746853 0.038390446 20574.757 - 200 2.2122326 0 2.4140988 0.046564771 20737.556 - 300 1.9063376 -5.7129771e-07 2.0802903 0.044572407 18668.848 - 400 2.1443027 -4.1525764e-05 2.3399288 0.067177103 13932.17 - 500 1.9935737 0.020739237 2.1709918 0.11614411 8676.7091 - 600 2.0758546 0.14241195 2.2377541 0.42402912 4825.6843 - 700 2.0126007 0.13606636 2.1889045 0.70828423 2838.8217 - 800 1.6462918 0.2046157 1.8512218 1.2376454 1892.2685 - 900 2.190847 0.30083633 2.5138928 2.2184314 1514.3405 - 1000 1.3598624 0.091198957 1.4911943 0.88175797 1539.8707 - 1100 2.8445227 0.11328079 3.0592352 1.2795802 1730.3911 - 1200 1.3382362 0.040390813 1.4257646 0.42380767 2154.7415 - 1300 2.7512047 0.077319995 2.9113574 0.65020381 2663.8909 - 1400 1.5020205 0.036823371 1.5702929 0.29246763 3222.4577 - 1500 2.3675283 0.038543836 2.4356404 0.40520771 3466.977 - 1600 1.7835072 0.093405966 1.9051993 0.45990301 3303.3659 - 1700 1.9533673 0.12927983 2.1439979 0.65856182 2800.1559 - 1800 2.1374757 0.13952435 2.3364613 0.88232342 2276.3173 - 1900 1.5819658 0.19418472 1.784052 1.1003878 1899.366 - 2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093 -Loop time of 1.82386 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.505425 (27.7118) -Neigh time (%) = 0.00490487 (0.268927) -Comm time (%) = 0.801568 (43.9489) -Outpt time (%) = 0.0571777 (3.13498) -Other time (%) = 0.454788 (24.9354) - -Nlocal: 100 ave 110 max 93 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Nghost: 109.25 ave 112 max 102 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 454.25 ave 500 max 436 min -Histogram: 2 1 0 0 0 0 0 0 0 1 - -Total # of neighbors = 1817 -Ave neighs/atom = 4.5425 -Neighbor list builds = 152 -Dangerous builds = 83 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 2.21749 Mbytes -Step rot E_pair TotEng Press Volume - 2000 2.3775502 0.31125894 2.8031834 1.9866756 1686.1093 - 2100 2.4704706 0.20979826 2.8181123 1.5528216 1686.1093 - 2200 2.4870518 0.19166309 2.8234014 1.5033296 1686.1093 - 2300 2.4979294 0.17991997 2.8150474 1.4820467 1686.1093 - 2400 2.4528898 0.22907402 2.8177607 1.6359713 1686.1093 - 2500 2.4736478 0.20644425 2.8205459 1.554249 1686.1093 - 2600 2.4459311 0.23690157 2.7285446 1.7818242 1686.1093 - 2700 2.5049455 0.17219675 2.7322165 1.420623 1686.1093 - 2800 2.4375688 0.24572427 2.7808663 1.7703797 1686.1093 - 2900 2.4809392 0.19837443 2.7666384 1.503955 1686.1093 - 3000 2.4057443 0.28017993 2.8000919 2.0077203 1686.1093 - 3100 2.5016814 0.17562158 2.7685872 1.5086217 1686.1093 - 3200 2.5137429 0.16265319 2.7993589 1.41725 1686.1093 - 3300 2.4554427 0.22611244 2.8045792 1.7015029 1686.1093 - 3400 2.4748517 0.20511081 2.8207301 1.6366328 1686.1093 - 3500 2.4760054 0.20388481 2.8002348 1.6521255 1686.1093 - 3600 2.475846 0.20402109 2.7711827 1.5709354 1686.1093 - 3700 2.4787517 0.20083747 2.7705896 1.5401804 1686.1093 - 3800 2.4465961 0.23578893 2.7261788 1.6715972 1686.1093 - 3900 2.474922 0.20492158 2.758706 1.5538029 1686.1093 - 4000 2.4461703 0.23642775 2.8255095 1.7141916 1686.1093 -Loop time of 2.04081 on 4 procs for 2000 steps with 400 atoms - -Pair time (%) = 0.93536 (45.8329) -Neigh time (%) = 0.00250566 (0.122778) -Comm time (%) = 0.843584 (41.3358) -Outpt time (%) = 0.0581496 (2.84934) -Other time (%) = 0.201209 (9.85927) - -Nlocal: 100 ave 106 max 91 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 112.5 ave 115 max 109 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 450.5 ave 512 max 374 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 1802 -Ave neighs/atom = 4.505 -Neighbor list builds = 55 -Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.5Oct07.linux.1 b/examples/flow/log.flow.couette.22Jan08.linux.1 similarity index 92% rename from examples/flow/log.flow.couette.5Oct07.linux.1 rename to examples/flow/log.flow.couette.22Jan08.linux.1 index cd3da3d1b6..f46d0107e3 100644 --- a/examples/flow/log.flow.couette.5Oct07.linux.1 +++ b/examples/flow/log.flow.couette.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2-d LJ flow simulation dimension 2 @@ -78,7 +78,7 @@ thermo_modify temp mobile dump 1 all atom 50 dump.flow run 10000 -Memory usage per processor = 1.34193 Mbytes +Memory usage per processor = 1.68525 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71071429 0.5223703 571.43371 500 1.0604224 -0.31549525 0 0.4381621 3.006258 571.43371 @@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume 9000 1 -0.42662876 0 0.28408553 2.5753183 571.43371 9500 1.0439722 -0.43196226 0 0.3100037 2.4421759 571.43371 10000 1 -0.42551472 0 0.28519957 2.4293664 571.43371 -Loop time of 0.579347 on 1 procs for 10000 steps with 420 atoms +Loop time of 0.571892 on 1 procs for 10000 steps with 420 atoms -Pair time (%) = 0.214588 (37.0396) -Neigh time (%) = 0.066819 (11.5335) -Comm time (%) = 0.0185862 (3.20812) -Outpt time (%) = 0.117843 (20.3407) -Other time (%) = 0.161511 (27.8781) +Pair time (%) = 0.211723 (37.0215) +Neigh time (%) = 0.0664635 (11.6217) +Comm time (%) = 0.0170681 (2.98451) +Outpt time (%) = 0.118025 (20.6376) +Other time (%) = 0.158613 (27.7347) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/flow/log.flow.couette.5Oct07.linux.4 b/examples/flow/log.flow.couette.22Jan08.linux.4 similarity index 92% rename from examples/flow/log.flow.couette.5Oct07.linux.4 rename to examples/flow/log.flow.couette.22Jan08.linux.4 index c720d214d7..f273d93ccf 100644 --- a/examples/flow/log.flow.couette.5Oct07.linux.4 +++ b/examples/flow/log.flow.couette.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2-d LJ flow simulation dimension 2 @@ -78,7 +78,7 @@ thermo_modify temp mobile dump 1 all atom 50 dump.flow run 10000 -Memory usage per processor = 1.33382 Mbytes +Memory usage per processor = 1.67714 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71071429 0.5223703 571.43371 500 1.0967867 -0.3465085 0 0.43299345 3.2514265 571.43371 @@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume 9000 1 -0.44198063 0 0.26873366 2.5250617 571.43371 9500 1.0263815 -0.43395816 0 0.29550586 2.5922753 571.43371 10000 1 -0.47197889 0 0.23873539 2.4144186 571.43371 -Loop time of 3.80719 on 4 procs for 10000 steps with 420 atoms +Loop time of 4.11115 on 4 procs for 10000 steps with 420 atoms -Pair time (%) = 0.0669479 (1.75846) -Neigh time (%) = 0.0220439 (0.579009) -Comm time (%) = 2.96294 (77.825) -Outpt time (%) = 0.160523 (4.21632) -Other time (%) = 0.594731 (15.6213) +Pair time (%) = 0.0713452 (1.73541) +Neigh time (%) = 0.0230771 (0.561329) +Comm time (%) = 3.20043 (77.8475) +Outpt time (%) = 0.163546 (3.9781) +Other time (%) = 0.652753 (15.8776) Nlocal: 105 ave 116 max 95 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/examples/flow/log.flow.poiss.5Oct07.linux.1 b/examples/flow/log.flow.poiss.22Jan08.linux.1 similarity index 92% rename from examples/flow/log.flow.poiss.5Oct07.linux.1 rename to examples/flow/log.flow.poiss.22Jan08.linux.1 index a65da8dcb8..6d3486249e 100644 --- a/examples/flow/log.flow.poiss.5Oct07.linux.1 +++ b/examples/flow/log.flow.poiss.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2-d LJ flow simulation dimension 2 @@ -78,7 +78,7 @@ thermo_modify temp mobile dump 1 all atom 25 dump.flow run 10000 -Memory usage per processor = 1.34193 Mbytes +Memory usage per processor = 1.68525 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71071429 0.5223703 571.43371 500 1.1036177 -0.37435595 0 0.4100009 2.5048411 575.42182 @@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume 9000 1 -0.72064639 0 -0.0099321068 2.2778589 504.4823 9500 1.2309735 -0.77916374 0 0.095706684 2.3907829 498.66444 10000 1 -0.7626132 0 -0.051898912 2.4826365 501.23793 -Loop time of 0.723683 on 1 procs for 10000 steps with 420 atoms +Loop time of 0.716502 on 1 procs for 10000 steps with 420 atoms -Pair time (%) = 0.235178 (32.4974) -Neigh time (%) = 0.0384169 (5.30852) -Comm time (%) = 0.0161228 (2.22788) -Outpt time (%) = 0.238223 (32.9181) -Other time (%) = 0.195742 (27.0481) +Pair time (%) = 0.234028 (32.6626) +Neigh time (%) = 0.0383184 (5.34798) +Comm time (%) = 0.0147507 (2.05871) +Outpt time (%) = 0.235236 (32.8312) +Other time (%) = 0.194169 (27.0996) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/flow/log.flow.poiss.5Oct07.linux.4 b/examples/flow/log.flow.poiss.22Jan08.linux.4 similarity index 92% rename from examples/flow/log.flow.poiss.5Oct07.linux.4 rename to examples/flow/log.flow.poiss.22Jan08.linux.4 index 150f12f226..fd7512a02f 100644 --- a/examples/flow/log.flow.poiss.5Oct07.linux.4 +++ b/examples/flow/log.flow.poiss.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2-d LJ flow simulation dimension 2 @@ -78,7 +78,7 @@ thermo_modify temp mobile dump 1 all atom 25 dump.flow run 10000 -Memory usage per processor = 1.33382 Mbytes +Memory usage per processor = 1.67714 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71071429 0.5223703 571.43371 500 1.0778761 -0.35048279 0 0.41557918 2.7734524 574.92238 @@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume 9000 1 -0.72281872 0 -0.012104437 2.4807895 504.20901 9500 1.2301783 -0.74960296 0 0.1247023 2.4156775 505.4057 10000 1 -0.76295913 0 -0.05224484 2.3054863 506.85774 -Loop time of 4.92595 on 4 procs for 10000 steps with 420 atoms +Loop time of 5.06933 on 4 procs for 10000 steps with 420 atoms -Pair time (%) = 0.0711665 (1.44473) -Neigh time (%) = 0.0116335 (0.236168) -Comm time (%) = 3.0335 (61.582) -Outpt time (%) = 0.295245 (5.99366) -Other time (%) = 1.51441 (30.7435) +Pair time (%) = 0.078612 (1.55074) +Neigh time (%) = 0.0138444 (0.2731) +Comm time (%) = 3.1048 (61.2466) +Outpt time (%) = 0.311994 (6.15453) +Other time (%) = 1.56009 (30.775) Nlocal: 105 ave 106 max 104 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/friction/log.friction.5Oct07.linux.1 b/examples/friction/log.friction.22Jan08.linux.1 similarity index 93% rename from examples/friction/log.friction.5Oct07.linux.1 rename to examples/friction/log.friction.22Jan08.linux.1 index 25bf97cd62..b6cd125b1c 100644 --- a/examples/friction/log.friction.5Oct07.linux.1 +++ b/examples/friction/log.friction.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d friction simulation dimension 2 @@ -96,7 +96,7 @@ thermo_modify temp new dump 1 all atom 500 dump.friction run 20000 -Memory usage per processor = 1.43021 Mbytes +Memory usage per processor = 1.73539 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0921549 -1.1440307 2444.4558 1000 0.085622556 -3.0583969 0 -3.0231098 0.033995503 2444.4558 @@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume 18000 0.11274493 -3.0471847 0 -3.0007199 -0.31516775 2444.4558 19000 0.1058703 -3.0463493 0 -3.0027177 -0.28413841 2444.4558 20000 0.11224126 -3.0475136 0 -3.0012564 -0.24520009 2444.4558 -Loop time of 10.9435 on 1 procs for 20000 steps with 1724 atoms +Loop time of 10.8085 on 1 procs for 20000 steps with 1724 atoms -Pair time (%) = 9.13253 (83.4518) -Neigh time (%) = 0.468465 (4.28076) -Comm time (%) = 0.069983 (0.639495) -Outpt time (%) = 0.096806 (0.8846) -Other time (%) = 1.1757 (10.7433) +Pair time (%) = 9.04044 (83.642) +Neigh time (%) = 0.445875 (4.12523) +Comm time (%) = 0.0687661 (0.636223) +Outpt time (%) = 0.096189 (0.889939) +Other time (%) = 1.15723 (10.7067) Nlocal: 1724 ave 1724 max 1724 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/friction/log.friction.5Oct07.linux.4 b/examples/friction/log.friction.22Jan08.linux.4 similarity index 93% rename from examples/friction/log.friction.5Oct07.linux.4 rename to examples/friction/log.friction.22Jan08.linux.4 index 23d42bdcd1..49b29c4995 100644 --- a/examples/friction/log.friction.5Oct07.linux.4 +++ b/examples/friction/log.friction.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d friction simulation dimension 2 @@ -96,7 +96,7 @@ thermo_modify temp new dump 1 all atom 500 dump.friction run 20000 -Memory usage per processor = 1.34804 Mbytes +Memory usage per processor = 1.69136 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0921549 -1.1440307 2444.4558 1000 0.08936608 -3.060858 0 -3.0240282 0.015747058 2444.4558 @@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume 18000 0.11157946 -3.0516854 0 -3.005701 -0.3165345 2444.4558 19000 0.11408792 -3.0522616 0 -3.0052433 -0.39019198 2444.4558 20000 0.10714842 -3.0629068 0 -3.0187485 -0.2392859 2444.4558 -Loop time of 10.3142 on 4 procs for 20000 steps with 1724 atoms +Loop time of 11.275 on 4 procs for 20000 steps with 1724 atoms -Pair time (%) = 2.46177 (23.8678) -Neigh time (%) = 0.124136 (1.20355) -Comm time (%) = 6.03646 (58.5258) -Outpt time (%) = 0.108821 (1.05506) -Other time (%) = 1.58299 (15.3477) +Pair time (%) = 2.6525 (23.5254) +Neigh time (%) = 0.125193 (1.11036) +Comm time (%) = 6.57651 (58.328) +Outpt time (%) = 0.108834 (0.965266) +Other time (%) = 1.81201 (16.071) Nlocal: 431 ave 483 max 383 min Histogram: 1 1 0 0 0 0 0 1 0 1 diff --git a/examples/indent/log.indent.5Oct07.linux.1 b/examples/indent/log.indent.22Jan08.linux.1 similarity index 92% rename from examples/indent/log.indent.5Oct07.linux.1 rename to examples/indent/log.indent.22Jan08.linux.1 index a39f5a497f..b20395bf2e 100644 --- a/examples/indent/log.indent.5Oct07.linux.1 +++ b/examples/indent/log.indent.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d indenter simulation dimension 2 @@ -58,7 +58,7 @@ thermo_modify temp new dump 1 all atom 250 dump.indent run 30000 -Memory usage per processor = 1.33768 Mbytes +Memory usage per processor = 1.681 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898 1000 0.11979027 -3.0878285 0 -2.9855789 -0.037115753 440.68307 @@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume 28000 0.12607822 -3.018653 0 -2.9110362 0.80288611 478.81533 29000 0.11485475 -3.0026613 0 -2.9046245 1.0162131 478.56821 30000 0.11957018 -3.007796 0 -2.9057344 1.1519595 473.32666 -Loop time of 4.40172 on 1 procs for 30000 steps with 420 atoms +Loop time of 4.36496 on 1 procs for 30000 steps with 420 atoms -Pair time (%) = 3.40278 (77.3056) -Neigh time (%) = 0.0965893 (2.19435) -Comm time (%) = 0.0583093 (1.32469) -Outpt time (%) = 0.0718784 (1.63296) -Other time (%) = 0.772166 (17.5424) +Pair time (%) = 3.38296 (77.5027) +Neigh time (%) = 0.0948896 (2.17389) +Comm time (%) = 0.055548 (1.27259) +Outpt time (%) = 0.071348 (1.63456) +Other time (%) = 0.760214 (17.4163) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -115,7 +115,7 @@ Dangerous builds = 0 unfix 4 run 30000 -Memory usage per processor = 1.33785 Mbytes +Memory usage per processor = 1.68117 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.11957018 -3.007796 0 -2.9057344 1.1538424 472.55425 31000 0.10960776 -3.0320499 0 -2.9384919 -0.1111492 475.04939 @@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume 58000 0.12467619 -3.0788817 0 -2.9724617 -0.25977738 463.35348 59000 0.1143898 -3.0802997 0 -2.9826599 -0.36709007 463.95776 60000 0.11996036 -3.0850555 0 -2.9826607 -0.43924518 465.21821 -Loop time of 4.07843 on 1 procs for 30000 steps with 420 atoms +Loop time of 4.03837 on 1 procs for 30000 steps with 420 atoms -Pair time (%) = 3.36245 (82.4448) -Neigh time (%) = 0.0977137 (2.39587) -Comm time (%) = 0.0594909 (1.45867) -Outpt time (%) = 0.0712936 (1.74807) -Other time (%) = 0.487476 (11.9525) +Pair time (%) = 3.33861 (82.6721) +Neigh time (%) = 0.0961225 (2.38023) +Comm time (%) = 0.0559936 (1.38654) +Outpt time (%) = 0.071291 (1.76534) +Other time (%) = 0.476356 (11.7957) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/indent/log.indent.5Oct07.linux.4 b/examples/indent/log.indent.22Jan08.linux.4 similarity index 92% rename from examples/indent/log.indent.5Oct07.linux.4 rename to examples/indent/log.indent.22Jan08.linux.4 index 919f71ec2c..a99d82a104 100644 --- a/examples/indent/log.indent.5Oct07.linux.4 +++ b/examples/indent/log.indent.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d indenter simulation dimension 2 @@ -58,7 +58,7 @@ thermo_modify temp new dump 1 all atom 250 dump.indent run 30000 -Memory usage per processor = 1.3325 Mbytes +Memory usage per processor = 1.67582 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898 1000 0.11576832 -3.0966334 0 -2.9978168 -0.2046953 441.73683 @@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume 28000 0.1167364 -2.9910191 0 -2.8913762 1.2902722 496.61985 29000 0.1167364 -3.0029616 0 -2.9033188 0.89371934 502.82784 30000 0.1212253 -3.0101062 0 -2.9066317 0.66514457 508.68846 -Loop time of 11.5024 on 4 procs for 30000 steps with 420 atoms +Loop time of 14.6334 on 4 procs for 30000 steps with 420 atoms -Pair time (%) = 1.02594 (8.91932) -Neigh time (%) = 0.028943 (0.251626) -Comm time (%) = 8.13088 (70.6885) -Outpt time (%) = 0.108844 (0.94627) -Other time (%) = 2.2078 (19.1943) +Pair time (%) = 1.07639 (7.3557) +Neigh time (%) = 0.0313419 (0.214181) +Comm time (%) = 10.5831 (72.3219) +Outpt time (%) = 0.117674 (0.804145) +Other time (%) = 2.82484 (19.3041) Nlocal: 105 ave 123 max 86 min Histogram: 1 1 0 0 0 0 0 0 0 2 @@ -115,7 +115,7 @@ Dangerous builds = 0 unfix 4 run 30000 -Memory usage per processor = 1.33309 Mbytes +Memory usage per processor = 1.67641 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.1212253 -3.0101062 0 -2.9066317 0.66472805 509.0072 31000 0.10753955 -3.0244479 0 -2.9326552 0.014150137 507.50974 @@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume 58000 0.12508397 -3.0730087 0 -2.9662406 -0.24866953 505.02704 59000 0.12079689 -3.0693502 0 -2.9662414 -0.23782258 505.35377 60000 0.1183543 -3.0672642 0 -2.9662403 -0.39709624 507.80337 -Loop time of 11.2911 on 4 procs for 30000 steps with 420 atoms +Loop time of 14.8577 on 4 procs for 30000 steps with 420 atoms -Pair time (%) = 1.01793 (9.0153) -Neigh time (%) = 0.0287947 (0.255022) -Comm time (%) = 8.15907 (72.2612) -Outpt time (%) = 0.108452 (0.960512) -Other time (%) = 1.97684 (17.508) +Pair time (%) = 1.05365 (7.09162) +Neigh time (%) = 0.0316316 (0.212898) +Comm time (%) = 10.8588 (73.0857) +Outpt time (%) = 0.117559 (0.791232) +Other time (%) = 2.796 (18.8186) Nlocal: 105 ave 121 max 84 min Histogram: 1 0 0 1 0 0 0 0 0 2 diff --git a/examples/indent/log.indent.min.5Oct07.linux.1 b/examples/indent/log.indent.min.22Jan08.linux.1 similarity index 87% rename from examples/indent/log.indent.min.5Oct07.linux.1 rename to examples/indent/log.indent.min.22Jan08.linux.1 index 3d4d14ba3c..72088b8ab0 100644 --- a/examples/indent/log.indent.min.5Oct07.linux.1 +++ b/examples/indent/log.indent.min.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d indenter simulation with minimization instead of dynamics dimension 2 @@ -52,14 +52,14 @@ dump 1 all atom 10 dump.indent dump_modify 1 scale no minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79544 Mbytes +Memory usage per processor = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368 20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427 30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427 38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427 -Loop time of 0.02826 on 1 procs for 38 steps with 420 atoms +Loop time of 0.0332251 on 1 procs for 38 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -3.17276 -3.19093 -3.19093 @@ -68,11 +68,11 @@ Minimization stats: Iterations = 38 Force evaluations = 148 -Pair time (%) = 0.022397 (79.2535) -Neigh time (%) = 0.000317097 (1.12207) -Comm time (%) = 0.000261545 (0.925496) -Outpt time (%) = 0.00220203 (7.79205) -Other time (%) = 0.00308228 (10.9069) +Pair time (%) = 0.0271435 (81.6958) +Neigh time (%) = 0.00029707 (0.894113) +Comm time (%) = 0.000262022 (0.788628) +Outpt time (%) = 0.00231719 (6.97422) +Other time (%) = 0.0032053 (9.64723) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -89,7 +89,7 @@ Dangerous builds = 0 fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79544 Mbytes +Memory usage per processor = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976 40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973 @@ -100,7 +100,7 @@ Step Temp E_pair E_mol TotEng Press Volume 90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835 100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835 103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835 -Loop time of 0.044503 on 1 procs for 65 steps with 420 atoms +Loop time of 0.0514102 on 1 procs for 65 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.17186 -3.18059 -3.18059 @@ -109,11 +109,11 @@ Minimization stats: Iterations = 65 Force evaluations = 211 -Pair time (%) = 0.0318415 (71.5492) -Neigh time (%) = 0.000791788 (1.77918) -Comm time (%) = 0.000384092 (0.863071) -Outpt time (%) = 0.00519609 (11.6758) -Other time (%) = 0.00628948 (14.1327) +Pair time (%) = 0.0386546 (75.1885) +Neigh time (%) = 0.000748396 (1.45573) +Comm time (%) = 0.000388145 (0.754997) +Outpt time (%) = 0.0052855 (10.281) +Other time (%) = 0.00633359 (12.3197) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -130,7 +130,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79544 Mbytes +Memory usage per processor = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055 110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793 @@ -142,7 +142,7 @@ Step Temp E_pair E_mol TotEng Press Volume 170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915 180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915 186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915 -Loop time of 0.058598 on 1 procs for 83 steps with 420 atoms +Loop time of 0.0678358 on 1 procs for 83 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -0.21951 -3.09712 -3.09713 @@ -151,11 +151,11 @@ Minimization stats: Iterations = 83 Force evaluations = 279 -Pair time (%) = 0.0423591 (72.2876) -Neigh time (%) = 0.00171804 (2.93191) -Comm time (%) = 0.000575542 (0.982187) -Outpt time (%) = 0.0058341 (9.95614) -Other time (%) = 0.00811124 (13.8422) +Pair time (%) = 0.0514042 (75.7774) +Neigh time (%) = 0.00167418 (2.46798) +Comm time (%) = 0.000550032 (0.810828) +Outpt time (%) = 0.00602508 (8.88185) +Other time (%) = 0.00818229 (12.0619) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -172,7 +172,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79544 Mbytes +Memory usage per processor = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186 0 -3.1042077 0 1.9876467 1.4209266 430.95816 190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479 @@ -192,7 +192,7 @@ Step Temp E_pair E_mol TotEng Press Volume 330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027 340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027 350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027 -Loop time of 0.122363 on 1 procs for 164 steps with 420 atoms +Loop time of 0.141067 on 1 procs for 164 steps with 420 atoms Minimization stats: E initial, next-to-last, final = 1.98765 -3.02822 -3.02823 @@ -201,11 +201,11 @@ Minimization stats: Iterations = 164 Force evaluations = 579 -Pair time (%) = 0.0892596 (72.9467) -Neigh time (%) = 0.00406837 (3.32484) -Comm time (%) = 0.00120473 (0.984555) -Outpt time (%) = 0.0118067 (9.64895) -Other time (%) = 0.0160234 (13.095) +Pair time (%) = 0.107919 (76.5017) +Neigh time (%) = 0.00395179 (2.80135) +Comm time (%) = 0.00117111 (0.830181) +Outpt time (%) = 0.0119934 (8.50192) +Other time (%) = 0.016032 (11.3648) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -222,7 +222,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79544 Mbytes +Memory usage per processor = 2.13877 Mbytes Step Temp E_pair E_mol TotEng Press Volume 350 0 -3.0359324 0 6.9766773 1.9786928 457.43272 360 0 -2.335093 0 -1.5707757 7.5510257 457.43998 @@ -253,7 +253,7 @@ Step Temp E_pair E_mol TotEng Press Volume 610 0 -3.047406 0 -3.0381862 1.4944371 489.9176 620 0 -3.0502537 0 -3.0405998 1.4555164 491.15806 625 0 -3.0521001 0 -3.0423852 1.4492467 491.59747 -Loop time of 0.210036 on 1 procs for 275 steps with 420 atoms +Loop time of 0.242592 on 1 procs for 275 steps with 420 atoms Minimization stats: E initial, next-to-last, final = 6.97668 -3.04203 -3.04239 @@ -262,11 +262,11 @@ Minimization stats: Iterations = 275 Force evaluations = 1002 -Pair time (%) = 0.153758 (73.2053) -Neigh time (%) = 0.00713706 (3.39802) -Comm time (%) = 0.00219703 (1.04602) -Outpt time (%) = 0.019803 (9.4284) -Other time (%) = 0.0271413 (12.9222) +Pair time (%) = 0.185928 (76.6423) +Neigh time (%) = 0.0070498 (2.90603) +Comm time (%) = 0.00214314 (0.883435) +Outpt time (%) = 0.0202661 (8.35396) +Other time (%) = 0.027205 (11.2143) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -283,7 +283,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79553 Mbytes +Memory usage per processor = 2.13885 Mbytes Step Temp E_pair E_mol TotEng Press Volume 625 0 -3.0521001 0 -2.6498801 1.4488549 491.7304 630 0 -2.9718737 0 -2.9110758 2.2436261 491.72959 @@ -299,7 +299,7 @@ Step Temp E_pair E_mol TotEng Press Volume 730 0 -3.0036556 0 -2.9876211 2.3088756 489.42967 740 0 -3.0038433 0 -2.9876825 2.3055494 489.42967 743 0 -3.0038605 0 -2.9876906 2.3053223 489.42967 -Loop time of 0.082577 on 1 procs for 118 steps with 420 atoms +Loop time of 0.0952809 on 1 procs for 118 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.64988 -2.98769 -2.98769 @@ -308,11 +308,11 @@ Minimization stats: Iterations = 118 Force evaluations = 392 -Pair time (%) = 0.0599332 (72.5786) -Neigh time (%) = 0.00177789 (2.15301) -Comm time (%) = 0.00079608 (0.964045) -Outpt time (%) = 0.00881863 (10.6793) -Other time (%) = 0.0112512 (13.6251) +Pair time (%) = 0.072511 (76.1023) +Neigh time (%) = 0.0017426 (1.82891) +Comm time (%) = 0.000789404 (0.828502) +Outpt time (%) = 0.00900126 (9.44707) +Other time (%) = 0.0112367 (11.7932) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -329,7 +329,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79553 Mbytes +Memory usage per processor = 2.13885 Mbytes Step Temp E_pair E_mol TotEng Press Volume 743 0 -3.0038605 0 -2.4096618 2.3078479 488.89405 750 0 -2.8899993 0 -2.8291939 3.4288679 488.89459 @@ -354,7 +354,7 @@ Step Temp E_pair E_mol TotEng Press Volume 940 0 -3.0750618 0 -3.066135 1.3077775 516.24534 950 0 -3.075108 0 -3.066207 1.3119176 516.24534 953 0 -3.0751175 0 -3.0662144 1.3125012 516.24534 -Loop time of 0.157222 on 1 procs for 210 steps with 420 atoms +Loop time of 0.181291 on 1 procs for 210 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.40966 -3.06621 -3.06621 @@ -363,11 +363,11 @@ Minimization stats: Iterations = 210 Force evaluations = 750 -Pair time (%) = 0.113847 (72.4119) -Neigh time (%) = 0.00553775 (3.52225) -Comm time (%) = 0.00167227 (1.06363) -Outpt time (%) = 0.0154352 (9.81747) -Other time (%) = 0.0207293 (13.1847) +Pair time (%) = 0.13778 (75.9992) +Neigh time (%) = 0.00535512 (2.95388) +Comm time (%) = 0.00162768 (0.897829) +Outpt time (%) = 0.0157762 (8.70211) +Other time (%) = 0.0207524 (11.447) Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/indent/log.indent.min.5Oct07.linux.4 b/examples/indent/log.indent.min.22Jan08.linux.4 similarity index 88% rename from examples/indent/log.indent.min.5Oct07.linux.4 rename to examples/indent/log.indent.min.22Jan08.linux.4 index d4ec2e5d02..39afca64f9 100644 --- a/examples/indent/log.indent.min.5Oct07.linux.4 +++ b/examples/indent/log.indent.min.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d indenter simulation with minimization instead of dynamics dimension 2 @@ -52,14 +52,14 @@ dump 1 all atom 10 dump.indent dump_modify 1 scale no minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79026 Mbytes +Memory usage per processor = 2.13359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898 10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368 20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427 30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427 38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427 -Loop time of 0.094756 on 4 procs for 38 steps with 420 atoms +Loop time of 0.116816 on 4 procs for 38 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -3.17276 -3.19093 -3.19093 @@ -68,11 +68,11 @@ Minimization stats: Iterations = 38 Force evaluations = 148 -Pair time (%) = 0.00653839 (6.90024) -Neigh time (%) = 0.000114501 (0.120837) -Comm time (%) = 0.0441855 (46.6308) -Outpt time (%) = 0.00459665 (4.85104) -Other time (%) = 0.0393209 (41.497) +Pair time (%) = 0.00820065 (7.02014) +Neigh time (%) = 9.92417e-05 (0.0849556) +Comm time (%) = 0.052792 (45.1924) +Outpt time (%) = 0.00496787 (4.25273) +Other time (%) = 0.0507563 (43.4498) Nlocal: 105 ave 110 max 100 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -89,7 +89,7 @@ Dangerous builds = 0 fix 4 all indent 5000.0 sphere 10 13.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79026 Mbytes +Memory usage per processor = 2.13359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976 40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973 @@ -100,7 +100,7 @@ Step Temp E_pair E_mol TotEng Press Volume 90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835 100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835 103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835 -Loop time of 0.153263 on 4 procs for 65 steps with 420 atoms +Loop time of 0.196576 on 4 procs for 65 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.17186 -3.18059 -3.18059 @@ -109,11 +109,11 @@ Minimization stats: Iterations = 65 Force evaluations = 211 -Pair time (%) = 0.00942087 (6.14687) -Neigh time (%) = 0.000219643 (0.143311) -Comm time (%) = 0.0622451 (40.6132) -Outpt time (%) = 0.0109102 (7.11862) -Other time (%) = 0.0704672 (45.978) +Pair time (%) = 0.0115743 (5.88792) +Neigh time (%) = 0.000268996 (0.13684) +Comm time (%) = 0.0783743 (39.8696) +Outpt time (%) = 0.0115461 (5.87361) +Other time (%) = 0.0948128 (48.232) Nlocal: 105 ave 112 max 100 min Histogram: 2 0 0 0 0 0 1 0 0 1 @@ -130,7 +130,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 12.5 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79034 Mbytes +Memory usage per processor = 2.13366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055 110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793 @@ -142,7 +142,7 @@ Step Temp E_pair E_mol TotEng Press Volume 170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915 180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915 186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915 -Loop time of 0.202414 on 4 procs for 83 steps with 420 atoms +Loop time of 0.257513 on 4 procs for 83 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -0.21951 -3.09712 -3.09713 @@ -151,11 +151,11 @@ Minimization stats: Iterations = 83 Force evaluations = 279 -Pair time (%) = 0.0123953 (6.12371) -Neigh time (%) = 0.00048691 (0.240551) -Comm time (%) = 0.0834513 (41.2279) -Outpt time (%) = 0.0124102 (6.13107) -Other time (%) = 0.0936707 (46.2767) +Pair time (%) = 0.0152845 (5.93545) +Neigh time (%) = 0.0005458 (0.211951) +Comm time (%) = 0.105214 (40.8577) +Outpt time (%) = 0.0132536 (5.14678) +Other time (%) = 0.123215 (47.8481) Nlocal: 105 ave 110 max 99 min Histogram: 1 1 0 0 0 0 0 0 0 2 @@ -172,7 +172,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 12.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79034 Mbytes +Memory usage per processor = 2.13366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186 0 -3.1042077 0 1.9876467 1.4209266 430.95816 190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479 @@ -192,7 +192,7 @@ Step Temp E_pair E_mol TotEng Press Volume 330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027 340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027 350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027 -Loop time of 0.391929 on 4 procs for 164 steps with 420 atoms +Loop time of 0.532273 on 4 procs for 164 steps with 420 atoms Minimization stats: E initial, next-to-last, final = 1.98765 -3.02822 -3.02823 @@ -201,11 +201,11 @@ Minimization stats: Iterations = 164 Force evaluations = 579 -Pair time (%) = 0.0248877 (6.35006) -Neigh time (%) = 0.00115705 (0.295218) -Comm time (%) = 0.164186 (41.8918) -Outpt time (%) = 0.0245425 (6.26196) -Other time (%) = 0.177156 (45.201) +Pair time (%) = 0.0322834 (6.06519) +Neigh time (%) = 0.00126213 (0.23712) +Comm time (%) = 0.218928 (41.1307) +Outpt time (%) = 0.0269612 (5.0653) +Other time (%) = 0.252839 (47.5017) Nlocal: 105 ave 110 max 100 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -222,7 +222,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.4 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79038 Mbytes +Memory usage per processor = 2.1337 Mbytes Step Temp E_pair E_mol TotEng Press Volume 350 0 -3.0359324 0 6.9766773 1.9786928 457.43272 360 0 -2.335093 0 -1.5707757 7.5510255 457.43998 @@ -253,7 +253,7 @@ Step Temp E_pair E_mol TotEng Press Volume 610 0 -3.0467598 0 -3.0376733 1.5248062 489.47103 620 0 -3.0478594 0 -3.0383087 1.4861327 491.72302 630 0 -3.049164 0 -3.0394832 1.4414188 492.07812 -Loop time of 0.674521 on 4 procs for 280 steps with 420 atoms +Loop time of 0.908247 on 4 procs for 280 steps with 420 atoms Minimization stats: E initial, next-to-last, final = 6.97668 -3.03933 -3.03948 @@ -262,11 +262,11 @@ Minimization stats: Iterations = 280 Force evaluations = 1001 -Pair time (%) = 0.0431358 (6.39503) -Neigh time (%) = 0.00209999 (0.311331) -Comm time (%) = 0.280983 (41.6567) -Outpt time (%) = 0.0425317 (6.30547) -Other time (%) = 0.30577 (45.3314) +Pair time (%) = 0.0553258 (6.0915) +Neigh time (%) = 0.00230616 (0.253914) +Comm time (%) = 0.37568 (41.3632) +Outpt time (%) = 0.0444704 (4.89629) +Other time (%) = 0.430465 (47.3951) Nlocal: 105 ave 121 max 91 min Histogram: 2 0 0 0 0 0 0 0 1 1 @@ -283,7 +283,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.2 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79085 Mbytes +Memory usage per processor = 2.13417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 630 0 -3.049164 0 -2.6055395 1.4407137 492.31894 640 0 -2.9649975 0 -2.9343234 2.3582078 492.33219 @@ -301,7 +301,7 @@ Step Temp E_pair E_mol TotEng Press Volume 760 0 -3.0045102 0 -2.9884423 2.311861 488.51868 770 0 -3.0045801 0 -2.9885408 2.3084529 488.51868 777 0 -3.0047746 0 -2.9886028 2.3027508 488.51868 -Loop time of 0.344638 on 4 procs for 147 steps with 420 atoms +Loop time of 0.455153 on 4 procs for 147 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.60554 -2.9886 -2.9886 @@ -310,11 +310,11 @@ Minimization stats: Iterations = 147 Force evaluations = 497 -Pair time (%) = 0.0215644 (6.25711) -Neigh time (%) = 0.000649095 (0.188341) -Comm time (%) = 0.137008 (39.7542) -Outpt time (%) = 0.0195079 (5.66042) -Other time (%) = 0.165909 (48.1399) +Pair time (%) = 0.0273476 (6.00845) +Neigh time (%) = 0.00065726 (0.144404) +Comm time (%) = 0.185723 (40.8046) +Outpt time (%) = 0.0233747 (5.13558) +Other time (%) = 0.21805 (47.907) Nlocal: 105 ave 121 max 88 min Histogram: 1 1 0 0 0 0 0 0 1 1 @@ -331,7 +331,7 @@ Dangerous builds = 0 fix 4 all indent 1000.0 sphere 10 11.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1000 1000 -Memory usage per processor = 1.79085 Mbytes +Memory usage per processor = 2.13417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 777 0 -3.0047746 0 -2.4275389 2.30245 488.58251 780 0 -2.8947662 0 -2.7648906 3.2760992 488.58313 @@ -356,7 +356,7 @@ Step Temp E_pair E_mol TotEng Press Volume 970 0 -3.0750994 0 -3.0660707 1.3073068 516.11446 980 0 -3.0751645 0 -3.0661973 1.3050625 516.11446 985 0 -3.0751453 0 -3.0662144 1.3067705 516.11446 -Loop time of 0.52644 on 4 procs for 208 steps with 420 atoms +Loop time of 0.708511 on 4 procs for 208 steps with 420 atoms Minimization stats: E initial, next-to-last, final = -2.42754 -3.06621 -3.06621 @@ -365,11 +365,11 @@ Minimization stats: Iterations = 208 Force evaluations = 766 -Pair time (%) = 0.032939 (6.25692) -Neigh time (%) = 0.00182986 (0.347592) -Comm time (%) = 0.208423 (39.5911) -Outpt time (%) = 0.0287147 (5.45451) -Other time (%) = 0.254533 (48.3499) +Pair time (%) = 0.0414512 (5.85046) +Neigh time (%) = 0.00191033 (0.269626) +Comm time (%) = 0.294369 (41.5476) +Outpt time (%) = 0.0348218 (4.91479) +Other time (%) = 0.335958 (47.4175) Nlocal: 105 ave 128 max 80 min Histogram: 1 1 0 0 0 0 0 0 0 2 diff --git a/examples/meam/log.meam.5Oct07.linux.1 b/examples/meam/log.meam.22Jan08.linux.1 similarity index 83% rename from examples/meam/log.meam.5Oct07.linux.1 rename to examples/meam/log.meam.22Jan08.linux.1 index 975da723c3..7e8b26db03 100644 --- a/examples/meam/log.meam.5Oct07.linux.1 +++ b/examples/meam/log.meam.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Test of MEAM potential for SiC system units metal @@ -24,7 +24,7 @@ timestep 0.001 dump 1 all atom 10 dump.meam run 100 -Memory usage per processor = 4.62271 Mbytes +Memory usage per processor = 4.62954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -636.93784 0 -636.93784 -76401.859 10 1777.5718 -666.27518 0 -637.0945 -150596.32 @@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press 80 2111.2748 -671.75001 0 -637.09124 -100964.78 90 2087.3167 -671.34241 0 -637.07694 -95316.087 100 1990.2171 -669.74712 0 -637.07564 -97755.737 -Loop time of 0.137057 on 1 procs for 100 steps with 128 atoms +Loop time of 0.127874 on 1 procs for 100 steps with 128 atoms -Pair time (%) = 0.129837 (94.7323) -Neigh time (%) = 0.00328374 (2.39589) -Comm time (%) = 0.000852585 (0.622066) -Outpt time (%) = 0.00237823 (1.73521) -Other time (%) = 0.000705242 (0.514561) +Pair time (%) = 0.120988 (94.6152) +Neigh time (%) = 0.00319433 (2.49803) +Comm time (%) = 0.000864983 (0.676433) +Outpt time (%) = 0.00216031 (1.6894) +Other time (%) = 0.000666142 (0.520935) Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/meam/log.meam.5Oct07.linux.4 b/examples/meam/log.meam.22Jan08.linux.4 similarity index 83% rename from examples/meam/log.meam.5Oct07.linux.4 rename to examples/meam/log.meam.22Jan08.linux.4 index fbd797c096..36b974b909 100644 --- a/examples/meam/log.meam.5Oct07.linux.4 +++ b/examples/meam/log.meam.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Test of MEAM potential for SiC system units metal @@ -24,7 +24,7 @@ timestep 0.001 dump 1 all atom 10 dump.meam run 100 -Memory usage per processor = 4.51831 Mbytes +Memory usage per processor = 4.51984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -636.93784 0 -636.93784 -76401.859 10 1777.5718 -666.27518 0 -637.0945 -150596.32 @@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press 80 2111.2748 -671.75001 0 -637.09124 -100964.78 90 2087.3167 -671.34241 0 -637.07694 -95316.087 100 1990.2171 -669.74712 0 -637.07564 -97755.737 -Loop time of 0.154163 on 4 procs for 100 steps with 128 atoms +Loop time of 0.164812 on 4 procs for 100 steps with 128 atoms -Pair time (%) = 0.112037 (72.674) -Neigh time (%) = 0.000945747 (0.613472) -Comm time (%) = 0.0318182 (20.6393) -Outpt time (%) = 0.00813848 (5.27914) -Other time (%) = 0.00122416 (0.794068) +Pair time (%) = 0.107879 (65.4556) +Neigh time (%) = 0.00101417 (0.61535) +Comm time (%) = 0.0441561 (26.7918) +Outpt time (%) = 0.0102268 (6.20515) +Other time (%) = 0.00153625 (0.932121) Nlocal: 32 ave 35 max 29 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/meam/log.meam.shear.5Oct07.linux.1 b/examples/meam/log.meam.shear.22Jan08.linux.1 similarity index 90% rename from examples/meam/log.meam.shear.5Oct07.linux.1 rename to examples/meam/log.meam.shear.22Jan08.linux.1 index 74ac53f22a..ee0e13a2a9 100644 --- a/examples/meam/log.meam.shear.5Oct07.linux.1 +++ b/examples/meam/log.meam.shear.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 5.8929 Mbytes +Memory usage per processor = 6.09291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346 50 300 -8149.7654 0 -8096.1353 10637.302 19676.681 75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029 100 300 -8173.6884 0 -8120.0584 5954.839 19878.848 -Loop time of 2.42507 on 1 procs for 100 steps with 1912 atoms +Loop time of 2.46093 on 1 procs for 100 steps with 1912 atoms -Pair time (%) = 2.39171 (98.6244) -Neigh time (%) = 0.0217502 (0.89689) -Comm time (%) = 0.00252652 (0.104184) -Outpt time (%) = 0.00018549 (0.00764884) -Other time (%) = 0.00889802 (0.366918) +Pair time (%) = 2.42762 (98.6468) +Neigh time (%) = 0.0215614 (0.87615) +Comm time (%) = 0.00257206 (0.104516) +Outpt time (%) = 0.000188828 (0.00767303) +Other time (%) = 0.00897908 (0.364866) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -107,7 +107,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 6.12171 Mbytes +Memory usage per processor = 6.34243 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554 100 292.43462 -8178.5214 0 -8143.6823 2595.8245 19846.142 @@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 306.97204 -8005.1205 0 -7968.5494 12418.816 22950.171 2900 300 -8004.8006 0 -7969.0601 10851.969 23074.734 3000 300 -8004.2168 0 -7968.4764 10301.261 23202.96 -Loop time of 76.6165 on 1 procs for 3000 steps with 1912 atoms +Loop time of 78.1421 on 1 procs for 3000 steps with 1912 atoms -Pair time (%) = 75.2712 (98.2442) -Neigh time (%) = 0.915588 (1.19503) -Comm time (%) = 0.0804696 (0.105029) -Outpt time (%) = 0.081965 (0.106981) -Other time (%) = 0.267222 (0.348779) +Pair time (%) = 76.7955 (98.2767) +Neigh time (%) = 0.911251 (1.16615) +Comm time (%) = 0.0806024 (0.103148) +Outpt time (%) = 0.0821629 (0.105145) +Other time (%) = 0.272587 (0.348835) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/meam/log.meam.shear.5Oct07.linux.4 b/examples/meam/log.meam.shear.22Jan08.linux.4 similarity index 90% rename from examples/meam/log.meam.shear.5Oct07.linux.4 rename to examples/meam/log.meam.shear.22Jan08.linux.4 index bba2ac0fe5..2a1681d197 100644 --- a/examples/meam/log.meam.shear.5Oct07.linux.4 +++ b/examples/meam/log.meam.shear.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 5.02779 Mbytes +Memory usage per processor = 5.32801 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346 50 300 -8152.0635 0 -8098.4335 10060.658 19678.279 75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8 100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128 -Loop time of 0.755337 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.743105 on 4 procs for 100 steps with 1912 atoms -Pair time (%) = 0.703025 (93.0744) -Neigh time (%) = 0.00559384 (0.740575) -Comm time (%) = 0.0348308 (4.6113) -Outpt time (%) = 0.00178802 (0.236718) -Other time (%) = 0.0100993 (1.33706) +Pair time (%) = 0.686752 (92.4165) +Neigh time (%) = 0.0055545 (0.747471) +Comm time (%) = 0.0390352 (5.25299) +Outpt time (%) = 0.00166398 (0.223923) +Other time (%) = 0.0100994 (1.35907) Nlocal: 478 ave 486 max 469 min Histogram: 1 0 1 0 0 0 0 0 1 1 @@ -107,7 +107,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 5.07348 Mbytes +Memory usage per processor = 5.38726 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244 100 304.48468 -8173.0606 0 -8136.7859 425.54216 19949.638 @@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 300 -8008.3745 0 -7972.6341 8658.7198 22953.834 2900 300 -8007.6958 0 -7971.9554 7167.5651 23068.628 3000 300 -8007.8744 0 -7972.134 6613.2779 23202.96 -Loop time of 23.9117 on 4 procs for 3000 steps with 1912 atoms +Loop time of 23.8465 on 4 procs for 3000 steps with 1912 atoms -Pair time (%) = 22.2418 (93.0166) -Neigh time (%) = 0.245386 (1.02622) -Comm time (%) = 1.04191 (4.35734) -Outpt time (%) = 0.107482 (0.449495) -Other time (%) = 0.275065 (1.15034) +Pair time (%) = 21.9333 (91.9771) +Neigh time (%) = 0.240415 (1.00818) +Comm time (%) = 1.26714 (5.31376) +Outpt time (%) = 0.113929 (0.477759) +Other time (%) = 0.291683 (1.22317) Nlocal: 478 ave 517 max 446 min Histogram: 2 0 0 0 0 0 0 1 0 1 diff --git a/examples/melt/log.melt.5Oct07.linux.1 b/examples/melt/log.melt.22Jan08.linux.1 similarity index 83% rename from examples/melt/log.melt.5Oct07.linux.1 rename to examples/melt/log.melt.22Jan08.linux.1 index bf3336b812..f9a5ba5b48 100644 --- a/examples/melt/log.melt.5Oct07.linux.1 +++ b/examples/melt/log.melt.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 3d Lennard-Jones melt units lj @@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 -Loop time of 1.26858 on 1 procs for 250 steps with 4000 atoms +Loop time of 1.26243 on 1 procs for 250 steps with 4000 atoms -Pair time (%) = 1.07206 (84.5081) -Neigh time (%) = 0.116591 (9.19066) -Comm time (%) = 0.0210657 (1.66057) -Outpt time (%) = 0.027663 (2.18062) -Other time (%) = 0.0312083 (2.46009) +Pair time (%) = 1.06787 (84.5881) +Neigh time (%) = 0.11483 (9.0959) +Comm time (%) = 0.020905 (1.65593) +Outpt time (%) = 0.028095 (2.22547) +Other time (%) = 0.0307348 (2.43457) Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/melt/log.melt.5Oct07.linux.4 b/examples/melt/log.melt.22Jan08.linux.4 similarity index 80% rename from examples/melt/log.melt.5Oct07.linux.4 rename to examples/melt/log.melt.22Jan08.linux.4 index 6b78d978de..84726e3bd5 100644 --- a/examples/melt/log.melt.5Oct07.linux.4 +++ b/examples/melt/log.melt.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 3d Lennard-Jones melt units lj @@ -28,7 +28,7 @@ dump id all atom 50 dump.melt thermo 50 run 250 -Memory usage per processor = 1.41762 Mbytes +Memory usage per processor = 1.60836 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 @@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 -Loop time of 0.498672 on 4 procs for 250 steps with 4000 atoms +Loop time of 0.504289 on 4 procs for 250 steps with 4000 atoms -Pair time (%) = 0.273062 (54.7578) -Neigh time (%) = 0.0299135 (5.99863) -Comm time (%) = 0.153675 (30.8169) -Outpt time (%) = 0.0322009 (6.45733) -Other time (%) = 0.00982052 (1.96934) +Pair time (%) = 0.275774 (54.6857) +Neigh time (%) = 0.029693 (5.88809) +Comm time (%) = 0.153954 (30.5289) +Outpt time (%) = 0.0334665 (6.63636) +Other time (%) = 0.0114021 (2.26103) Nlocal: 1000 ave 1010 max 982 min Histogram: 1 0 0 0 0 0 1 0 0 2 diff --git a/examples/micelle/log.micelle.5Oct07.linux.1 b/examples/micelle/log.micelle.22Jan08.linux.1 similarity index 92% rename from examples/micelle/log.micelle.5Oct07.linux.1 rename to examples/micelle/log.micelle.22Jan08.linux.1 index 888071b6df..594787a912 100644 --- a/examples/micelle/log.micelle.5Oct07.linux.1 +++ b/examples/micelle/log.micelle.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d micelle simulation dimension 2 @@ -38,7 +38,7 @@ fix 3 all enforce2d thermo 50 run 1000 -Memory usage per processor = 1.65429 Mbytes +Memory usage per processor = 1.84502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018 50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428 @@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press 900 0.45 0.48352312 0.097223467 1.0301841 5.7149691 950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965 1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912 -Loop time of 0.299572 on 1 procs for 1000 steps with 1200 atoms +Loop time of 0.307229 on 1 procs for 1000 steps with 1200 atoms -Pair time (%) = 0.20294 (67.7435) -Bond time (%) = 0.020797 (6.94224) -Neigh time (%) = 0.0272005 (9.07977) -Comm time (%) = 0.00607586 (2.02818) -Outpt time (%) = 0.000560284 (0.187028) -Other time (%) = 0.0419979 (14.0193) +Pair time (%) = 0.209812 (68.2917) +Bond time (%) = 0.0206535 (6.72251) +Neigh time (%) = 0.0273674 (8.90781) +Comm time (%) = 0.00643349 (2.09404) +Outpt time (%) = 0.000555038 (0.18066) +Other time (%) = 0.0424075 (13.8032) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -114,7 +114,7 @@ dump 1 all atom 500 dump.micelle reset_timestep 0 run 60000 -Memory usage per processor = 1.73821 Mbytes +Memory usage per processor = 1.8908 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551 1000 0.44913703 -1.9350593 0.071369049 -1.4151147 2.1470317 @@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press 58000 0.45 -2.1366398 0.055525068 -1.6316773 0.46829877 59000 0.45897732 -2.1226343 0.055496441 -1.6087343 0.62440113 60000 0.46465277 -2.1313407 0.05734796 -1.6099208 0.4918466 -Loop time of 25.4601 on 1 procs for 60000 steps with 1200 atoms +Loop time of 25.4217 on 1 procs for 60000 steps with 1200 atoms -Pair time (%) = 17.8533 (70.1228) -Bond time (%) = 1.24497 (4.88989) -Neigh time (%) = 3.0618 (12.0259) -Comm time (%) = 0.531314 (2.08685) -Outpt time (%) = 0.200944 (0.789252) -Other time (%) = 2.56771 (10.0852) +Pair time (%) = 17.848 (70.2078) +Bond time (%) = 1.20659 (4.74631) +Neigh time (%) = 3.04688 (11.9853) +Comm time (%) = 0.550053 (2.16371) +Outpt time (%) = 0.200696 (0.789469) +Other time (%) = 2.56947 (10.1074) Nlocal: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/micelle/log.micelle.5Oct07.linux.4 b/examples/micelle/log.micelle.22Jan08.linux.4 similarity index 92% rename from examples/micelle/log.micelle.5Oct07.linux.4 rename to examples/micelle/log.micelle.22Jan08.linux.4 index 9f0428a1cc..79e0799c96 100644 --- a/examples/micelle/log.micelle.5Oct07.linux.4 +++ b/examples/micelle/log.micelle.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d micelle simulation dimension 2 @@ -38,7 +38,7 @@ fix 3 all enforce2d thermo 50 run 1000 -Memory usage per processor = 1.73333 Mbytes +Memory usage per processor = 2.07665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 0.40003481 2.2200223e-06 0.84947453 0.78935018 50 0.47417944 0.67716204 0.057387153 1.2081359 1.3374428 @@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press 900 0.45 0.48352312 0.097223467 1.0301841 5.7149691 950 0.49451225 0.46619517 0.094098428 1.0541877 5.8766965 1000 0.45 0.46260893 0.10106179 1.0131082 5.8616912 -Loop time of 0.460497 on 4 procs for 1000 steps with 1200 atoms +Loop time of 0.490955 on 4 procs for 1000 steps with 1200 atoms -Pair time (%) = 0.0569301 (12.3627) -Bond time (%) = 0.00555593 (1.20651) -Neigh time (%) = 0.00780004 (1.69383) -Comm time (%) = 0.317558 (68.9598) -Outpt time (%) = 0.0093832 (2.03762) -Other time (%) = 0.0632702 (13.7395) +Pair time (%) = 0.0608874 (12.4018) +Bond time (%) = 0.00615633 (1.25395) +Neigh time (%) = 0.00803632 (1.63687) +Comm time (%) = 0.342579 (69.7779) +Outpt time (%) = 0.00870401 (1.77287) +Other time (%) = 0.0645928 (13.1565) Nlocal: 300 ave 302 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -114,7 +114,7 @@ dump 1 all atom 500 dump.micelle reset_timestep 0 run 60000 -Memory usage per processor = 1.74489 Mbytes +Memory usage per processor = 2.08821 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.45 -1.6864322 0.10106179 -1.1359329 3.7913551 1000 0.44913925 -1.9350607 0.071368027 -1.4151148 2.1469799 @@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press 58000 0.44315581 -2.1143795 0.062404579 -1.609373 0.69155981 59000 0.44795459 -2.120618 0.061673573 -1.6115498 0.70340021 60000 0.44468469 -2.1226864 0.068304275 -1.6102533 0.67010695 -Loop time of 29.1069 on 4 procs for 60000 steps with 1200 atoms +Loop time of 31.6764 on 4 procs for 60000 steps with 1200 atoms -Pair time (%) = 4.885 (16.783) -Bond time (%) = 0.333251 (1.14492) -Neigh time (%) = 0.788879 (2.71028) -Comm time (%) = 18.8174 (64.6494) -Outpt time (%) = 0.228079 (0.783592) -Other time (%) = 4.05426 (13.9288) +Pair time (%) = 5.20959 (16.4463) +Bond time (%) = 0.359324 (1.13436) +Neigh time (%) = 0.83879 (2.648) +Comm time (%) = 20.8686 (65.8808) +Outpt time (%) = 0.261901 (0.826802) +Other time (%) = 4.13813 (13.0638) Nlocal: 300 ave 308 max 294 min Histogram: 2 0 0 0 0 0 0 1 0 1 diff --git a/examples/min/log.min.22Jan08.linux.1 b/examples/min/log.min.22Jan08.linux.1 new file mode 100644 index 0000000000..81f6eab72f --- /dev/null +++ b/examples/min/log.min.22Jan08.linux.1 @@ -0,0 +1,108 @@ +LAMMPS (22 Jan 2008) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +dump 1 all atom 100 dump.min + +thermo 100 + +run 1000 +Memory usage per processor = 1.70423 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.6248859 0 2.3657391 5.0164128 + 100 3.2795145 -0.87336396 0 2.4000015 15.900553 + 200 3.3074198 -0.9044265 0 2.3967919 15.576341 + 300 3.3534392 -0.94957004 0 2.3975815 15.391302 + 400 3.3549454 -0.95021671 0 2.3984381 15.467991 + 500 3.3505722 -0.9450797 0 2.3992102 15.303768 + 600 3.3563052 -0.95112664 0 2.3988855 15.316923 + 700 3.3113296 -0.90709884 0 2.3980221 15.652857 + 800 3.3089219 -0.90328598 0 2.3994317 15.697982 + 900 3.3896055 -0.98663361 0 2.3966164 15.174382 + 1000 3.2558363 -0.85179366 0 2.3979379 15.969928 +Loop time of 0.34733 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.233341 (67.1814) +Neigh time (%) = 0.0635982 (18.3106) +Comm time (%) = 0.00819516 (2.35948) +Outpt time (%) = 0.0112507 (3.23921) +Other time (%) = 0.0309446 (8.90928) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 306 ave 306 max 306 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7777 ave 7777 max 7777 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7777 +Ave neighs/atom = 9.72125 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +dump_modify 1 every 5 +thermo 5 +minimize 0.001 100 1000 +Memory usage per processor = 2.16199 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.2558363 -0.85179366 0 2.3979379 15.969928 + 1005 3.2558363 -2.4413786 0 0.80835297 5.4982994 + 1010 3.2558363 -2.6930024 0 0.55672923 3.4763561 + 1015 3.2558363 -2.7915434 0 0.45818818 2.7004125 + 1020 3.2558363 -2.8473652 0 0.40236645 2.2710995 + 1025 3.2558363 -2.8801981 0 0.36953347 2.0454244 + 1030 3.2558363 -2.9057319 0 0.34399973 1.8826037 + 1035 3.2558363 -2.9290193 0 0.32071229 1.7428917 + 1039 3.2558363 -2.9396453 0 0.31008627 1.6662179 +Loop time of 0.0738001 on 1 procs for 39 steps with 800 atoms + +Minimization stats: + E initial, next-to-last, final = -0.851794 -2.93825 -2.93965 + Gradient 2-norm init/final= 1901.5 21.4893 + Gradient inf-norm init/final= 405.821 7.08876 + Iterations = 39 + Force evaluations = 158 + +Pair time (%) = 0.056319 (76.3129) +Neigh time (%) = 0.00313663 (4.25018) +Comm time (%) = 0.000870228 (1.17917) +Outpt time (%) = 0.0078578 (10.6474) +Other time (%) = 0.00561643 (7.61032) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 316 ave 316 max 316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7292 ave 7292 max 7292 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7292 +Ave neighs/atom = 9.115 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/min/log.min.22Jan08.linux.4 b/examples/min/log.min.22Jan08.linux.4 new file mode 100644 index 0000000000..74bcc1c953 --- /dev/null +++ b/examples/min/log.min.22Jan08.linux.4 @@ -0,0 +1,109 @@ +LAMMPS (22 Jan 2008) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +dump 1 all atom 100 dump.min + +thermo 100 + +run 1000 +Memory usage per processor = 1.67966 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.6248859 0 2.3657391 5.0164128 + 100 3.2795145 -0.87336396 0 2.4000015 15.900553 + 200 3.3074198 -0.9044265 0 2.3967919 15.576341 + 300 3.3534392 -0.94957004 0 2.3975815 15.391302 + 400 3.3549454 -0.95021671 0 2.3984381 15.467991 + 500 3.3505722 -0.9450797 0 2.3992102 15.303768 + 600 3.3563053 -0.95112673 0 2.3988855 15.316922 + 700 3.3113274 -0.90709652 0 2.3980221 15.652869 + 800 3.3089154 -0.90327917 0 2.399432 15.697984 + 900 3.3900708 -0.98710468 0 2.3966097 15.171255 + 1000 3.2386649 -0.83429705 0 2.3982954 16.064297 +Loop time of 0.568339 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0688104 (12.1073) +Neigh time (%) = 0.0190786 (3.35691) +Comm time (%) = 0.370314 (65.1573) +Outpt time (%) = 0.0209163 (3.68025) +Other time (%) = 0.0892194 (15.6983) + +Nlocal: 200 ave 204 max 195 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 171.25 ave 178 max 164 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 1945.5 ave 2001 max 1885 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 7782 +Ave neighs/atom = 9.7275 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +dump_modify 1 every 5 +thermo 5 +minimize 0.001 100 1000 +Memory usage per processor = 2.13766 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.2386649 -0.83429705 0 2.3982954 16.064297 + 1005 3.2386649 -2.4412202 0 0.79137221 5.4750899 + 1010 3.2386649 -2.6704653 0 0.56212715 3.6753608 + 1015 3.2386649 -2.7751731 0 0.45741931 2.8423162 + 1020 3.2386649 -2.8360277 0 0.39656469 2.3520814 + 1025 3.2386649 -2.8726943 0 0.35989815 2.0852571 + 1030 3.2386649 -2.9014961 0 0.33109631 1.9053653 + 1035 3.2386649 -2.9253961 0 0.30719629 1.7699854 + 1040 3.2386649 -2.9415382 0 0.2910542 1.6681889 + 1041 3.2386649 -2.9431408 0 0.28945158 1.6545916 +Loop time of 0.137133 on 4 procs for 41 steps with 800 atoms + +Minimization stats: + E initial, next-to-last, final = -0.834297 -2.94154 -2.94314 + Gradient 2-norm init/final= 1924.77 21.9747 + Gradient inf-norm init/final= 400.514 7.66095 + Iterations = 41 + Force evaluations = 167 + +Pair time (%) = 0.0175278 (12.7816) +Neigh time (%) = 0.000900388 (0.656581) +Comm time (%) = 0.0535257 (39.0321) +Outpt time (%) = 0.0161285 (11.7612) +Other time (%) = 0.0490503 (35.7685) + +Nlocal: 200 ave 201 max 198 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 171.25 ave 175 max 170 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Neighs: 1821.5 ave 1854 max 1769 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 7286 +Ave neighs/atom = 9.1075 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/min/log.min.5Oct07.linux.1 b/examples/min/log.min.5Oct07.linux.1 deleted file mode 100644 index ed9db198a7..0000000000 --- a/examples/min/log.min.5Oct07.linux.1 +++ /dev/null @@ -1,108 +0,0 @@ -LAMMPS (5 Oct 2007) -# 2d Lennard-Jones melt and subsequent energy minimization - -units lj -dimension 2 -atom_style atomic - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box block 0 20 0 20 -0.1 0.1 -create_box 1 box -Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 800 atoms -mass 1 1.0 - -velocity all create 5.0 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -fix 2 all enforce2d - -dump 1 all atom 100 dump.min - -thermo 100 - -run 1000 -Memory usage per processor = 1.36091 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 5 -2.6248859 0 2.3657391 5.0164128 - 100 3.3187244 -0.91317552 0 2.3993263 15.67743 - 200 3.3622965 -0.95733145 0 2.3986608 15.394538 - 300 3.3080536 -0.90276902 0 2.3990819 15.630094 - 400 3.3372243 -0.93276044 0 2.3982066 15.528389 - 500 3.3865341 -0.98224076 0 2.3979436 15.359952 - 600 3.2764258 -0.87262152 0 2.397661 15.878461 - 700 3.3464637 -0.94053621 0 2.3996529 15.464538 - 800 3.2357882 -0.82873122 0 2.4009899 16.062658 - 900 3.3313778 -0.92553383 0 2.3995976 15.642449 - 1000 3.2991999 -0.8948518 0 2.3981621 15.795094 -Loop time of 0.351552 on 1 procs for 1000 steps with 800 atoms - -Pair time (%) = 0.235668 (67.0364) -Neigh time (%) = 0.0651896 (18.5434) -Comm time (%) = 0.00832987 (2.36946) -Outpt time (%) = 0.0113287 (3.22248) -Other time (%) = 0.0310361 (8.82832) - -Nlocal: 800 ave 800 max 800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 321 ave 321 max 321 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7785 ave 7785 max 7785 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7785 -Ave neighs/atom = 9.73125 -Neighbor list builds = 203 -Dangerous builds = 0 - -neigh_modify delay 0 every 1 check yes - -dump_modify 1 every 5 -thermo 5 -minimize 0.001 100 1000 -Memory usage per processor = 1.85682 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 3.2991999 -0.8948518 0 2.3981621 15.795094 - 1005 3.2991999 -2.4576006 0 0.83541324 5.3984209 - 1010 3.2991999 -2.7044779 0 0.58853603 3.4329233 - 1015 3.2991999 -2.7930937 0 0.4999202 2.73175 - 1020 3.2991999 -2.8492488 0 0.44376514 2.2912403 - 1025 3.2991999 -2.8866493 0 0.40636464 2.0389785 - 1030 3.2991999 -2.9151524 0 0.37786146 1.85126 - 1035 3.2991999 -2.9342692 0 0.35874468 1.7465621 - 1039 3.2991999 -2.9455865 0 0.34742741 1.6759239 -Loop time of 0.065309 on 1 procs for 39 steps with 800 atoms - -Minimization stats: - E initial, next-to-last, final = -0.894852 -2.94392 -2.94559 - Gradient 2-norm init/final= 1841.9 22.7232 - Gradient inf-norm init/final= 264.563 6.74037 - Iterations = 39 - Force evaluations = 159 - -Pair time (%) = 0.0471394 (72.179) -Neigh time (%) = 0.00358057 (5.4825) -Comm time (%) = 0.000929832 (1.42374) -Outpt time (%) = 0.00789285 (12.0854) -Other time (%) = 0.00576639 (8.82939) - -Nlocal: 800 ave 800 max 800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 324 ave 324 max 324 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7281 ave 7281 max 7281 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 7281 -Ave neighs/atom = 9.10125 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/examples/min/log.min.5Oct07.linux.4 b/examples/min/log.min.5Oct07.linux.4 deleted file mode 100644 index 6f7fa8fa43..0000000000 --- a/examples/min/log.min.5Oct07.linux.4 +++ /dev/null @@ -1,108 +0,0 @@ -LAMMPS (5 Oct 2007) -# 2d Lennard-Jones melt and subsequent energy minimization - -units lj -dimension 2 -atom_style atomic - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box block 0 20 0 20 -0.1 0.1 -create_box 1 box -Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 800 atoms -mass 1 1.0 - -velocity all create 5.0 87287 loop geom - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -fix 2 all enforce2d - -dump 1 all atom 100 dump.min - -thermo 100 - -run 1000 -Memory usage per processor = 1.33634 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 5 -2.6248859 0 2.3657391 5.0164128 - 100 3.3187244 -0.91317552 0 2.3993263 15.67743 - 200 3.3622965 -0.95733145 0 2.3986608 15.394538 - 300 3.3080536 -0.90276902 0 2.3990819 15.630094 - 400 3.3372243 -0.93276044 0 2.3982066 15.528389 - 500 3.3865341 -0.98224076 0 2.3979436 15.359952 - 600 3.2764258 -0.87262149 0 2.397661 15.878461 - 700 3.3464635 -0.94053604 0 2.3996529 15.464539 - 800 3.2357418 -0.82868569 0 2.4009891 16.062937 - 900 3.3306205 -0.92469348 0 2.3996821 15.647515 - 1000 3.3072883 -0.90277016 0 2.398317 15.73487 -Loop time of 0.528082 on 4 procs for 1000 steps with 800 atoms - -Pair time (%) = 0.0636179 (12.047) -Neigh time (%) = 0.0185205 (3.50712) -Comm time (%) = 0.346179 (65.554) -Outpt time (%) = 0.0200128 (3.78971) -Other time (%) = 0.079752 (15.1022) - -Nlocal: 200 ave 203 max 195 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 171.75 ave 183 max 163 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Neighs: 1947.5 ave 2035 max 1881 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 7790 -Ave neighs/atom = 9.7375 -Neighbor list builds = 203 -Dangerous builds = 0 - -neigh_modify delay 0 every 1 check yes - -dump_modify 1 every 5 -thermo 5 -minimize 0.001 100 1000 -Memory usage per processor = 1.79433 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 3.3072883 -0.90277016 0 2.398317 15.73487 - 1005 3.3072883 -2.4584757 0 0.84261145 5.3963204 - 1010 3.3072883 -2.7137644 0 0.58732273 3.3754134 - 1015 3.3072883 -2.7970495 0 0.50403764 2.7104125 - 1020 3.3072883 -2.8520047 0 0.4490825 2.2911702 - 1025 3.3072883 -2.8872265 0 0.41386062 2.0471665 - 1030 3.3072883 -2.9164826 0 0.38460452 1.8554645 - 1035 3.3072883 -2.9365465 0 0.36454064 1.7578606 - 1038 3.3072883 -2.9438826 0 0.35720459 1.711493 -Loop time of 0.1108 on 4 procs for 38 steps with 800 atoms - -Minimization stats: - E initial, next-to-last, final = -0.90277 -2.94232 -2.94388 - Gradient 2-norm init/final= 1856.29 22.1115 - Gradient inf-norm init/final= 282.389 7.156 - Iterations = 38 - Force evaluations = 148 - -Pair time (%) = 0.0117812 (10.6328) -Neigh time (%) = 0.000997961 (0.900684) -Comm time (%) = 0.0447497 (40.3877) -Outpt time (%) = 0.0136306 (12.3019) -Other time (%) = 0.0396408 (35.7768) - -Nlocal: 200 ave 203 max 197 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 172 ave 174 max 170 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 1819.75 ave 1838 max 1810 min -Histogram: 1 1 1 0 0 0 0 0 0 1 - -Total # of neighbors = 7279 -Ave neighs/atom = 9.09875 -Neighbor list builds = 11 -Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.22Jan08.linux.1 b/examples/nemd/log.nemd.22Jan08.linux.1 new file mode 100644 index 0000000000..c658133122 --- /dev/null +++ b/examples/nemd/log.nemd.22Jan08.linux.1 @@ -0,0 +1,109 @@ +LAMMPS (22 Jan 2008) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2d + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 1 by 1 by 1 processor grid +create_atoms 1 box +Created 160 atoms +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod 1.0 1.0 1.0 +fix 2 all deform 1 xy erate 0.01 remap v + +dump 1 all custom 500 dump.nemd tag type x y z + +thermo 1000 + +run 50000 +Memory usage per processor = 1.79413 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.4265 1.2042513 189.52855 + 1000 1.1957714 0.24426867 0 1.4288297 5.6293729 189.52855 + 2000 1.0512544 0.36384346 0 1.4052424 7.4695343 189.52855 + 3000 1.1469734 0.23896893 0 1.3751894 5.6807214 189.52855 + 4000 1.0241419 0.33724993 0 1.3517905 7.6685283 189.52855 + 5000 1.0450738 0.3070054 0 1.3422817 6.5793804 189.52855 + 6000 1.0685486 0.28335604 0 1.341887 6.6844393 189.52855 + 7000 1.0897239 0.27389674 0 1.3534045 6.6481088 189.52855 + 8000 1.110529 0.22408733 0 1.3242051 5.6773903 189.52855 + 9000 1.0678619 0.29632567 0 1.3541763 6.3949916 189.52855 + 10000 1.1660924 0.22834951 0 1.3835098 5.5541843 189.52855 + 11000 1.0722384 0.27294548 0 1.3351317 6.4708617 189.52855 + 12000 1.0044103 0.32564577 0 1.3206397 7.2612801 189.52855 + 13000 0.99372325 0.28302395 0 1.2674311 6.7664165 189.52855 + 14000 0.92084625 0.35175684 0 1.2639702 6.8344289 189.52855 + 15000 1.0230407 0.23460993 0 1.2480596 5.8082977 189.52855 + 16000 1.0425501 0.2176758 0 1.250452 4.8674643 189.52855 + 17000 0.97012929 0.27885836 0 1.2398927 6.9865482 189.52855 + 18000 0.9831045 0.26127207 0 1.23516 6.3350937 189.52855 + 19000 0.98620312 0.21991389 0 1.1968714 5.5543736 189.52855 + 20000 1.01412 0.20446778 0 1.2090804 5.0827574 189.52855 + 21000 1.0010437 0.21376483 0 1.2054238 6.1091116 189.52855 + 22000 1.0127807 0.28721144 0 1.2904973 7.0634198 189.52855 + 23000 1.0813249 0.25976823 0 1.3309557 6.0306099 189.52855 + 24000 1.0802637 0.28544909 0 1.3555853 6.3827986 189.52855 + 25000 1.1518499 0.23206633 0 1.3731176 5.8921729 189.52855 + 26000 1.1108836 0.24930877 0 1.3497778 6.1708853 189.52855 + 27000 1.0607825 0.2234288 0 1.2742664 5.7632024 189.52855 + 28000 1.0391552 0.25691356 0 1.2863267 6.0416087 189.52855 + 29000 0.99095631 0.25778565 0 1.2394517 5.4705218 189.52855 + 30000 0.98637444 0.26105776 0 1.2381849 6.0167833 189.52855 + 31000 0.95692196 0.26393713 0 1.2118879 5.8106414 189.52855 + 32000 0.97151292 0.2510554 0 1.2134604 6.663016 189.52855 + 33000 1.0158087 0.26768531 0 1.2739708 6.5506448 189.52855 + 34000 0.95974388 0.31697173 0 1.267718 6.4849664 189.52855 + 35000 1.0527141 0.25903984 0 1.3018848 5.8715406 189.52855 + 36000 0.98256431 0.25872637 0 1.2320791 6.97778 189.52855 + 37000 1.0711558 0.2118975 0 1.2730112 5.5570897 189.52855 + 38000 1.0719782 0.21273864 0 1.274667 5.5745073 189.52855 + 39000 1.081957 0.20776531 0 1.279579 6.1207526 189.52855 + 40000 0.97959574 0.29250154 0 1.2629136 7.0039551 189.52855 + 41000 0.98177341 0.24070052 0 1.2132698 6.2770289 189.52855 + 42000 0.93713907 0.29565793 0 1.2240113 6.8009101 189.52855 + 43000 0.85994766 0.33876002 0 1.1906457 6.3808484 189.52855 + 44000 1.010351 0.24602983 0 1.2469088 6.0770182 189.52855 + 45000 0.98461752 0.25682126 0 1.232208 6.5865262 189.52855 + 46000 0.99366855 0.27489751 0 1.2592504 6.1331616 189.52855 + 47000 0.9723363 0.33478499 0 1.2980056 7.2892199 189.52855 + 48000 0.94450954 0.40945183 0 1.3451066 7.7632521 189.52855 + 49000 1.0821859 0.27329139 0 1.3453318 6.5206906 189.52855 + 50000 1.0229752 0.30045077 0 1.3138355 6.4390946 189.52855 +Loop time of 1.4216 on 1 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.320149 (22.5203) +Neigh time (%) = 0.19033 (13.3884) +Comm time (%) = 0.0955777 (6.72324) +Outpt time (%) = 0.0293758 (2.06639) +Other time (%) = 0.78617 (55.3017) + +Nlocal: 160 ave 160 max 160 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 71 ave 71 max 71 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 357 ave 357 max 357 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 357 +Ave neighs/atom = 2.23125 +Neighbor list builds = 5054 +Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.22Jan08.linux.4 b/examples/nemd/log.nemd.22Jan08.linux.4 new file mode 100644 index 0000000000..5bc4a1473a --- /dev/null +++ b/examples/nemd/log.nemd.22Jan08.linux.4 @@ -0,0 +1,109 @@ +LAMMPS (22 Jan 2008) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2d + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 2 by 2 by 1 processor grid +create_atoms 1 box +Created 160 atoms +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod 1.0 1.0 1.0 +fix 2 all deform 1 xy erate 0.01 remap v + +dump 1 all custom 500 dump.nemd tag type x y z + +thermo 1000 + +run 50000 +Memory usage per processor = 1.78793 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.4265 1.2042513 189.52855 + 1000 1.1376326 0.2723749 0 1.3993422 6.0281618 189.52855 + 2000 1.1092867 0.30697161 0 1.4058587 6.5032573 189.52855 + 3000 1.1766842 0.22235709 0 1.3880098 5.8644335 189.52855 + 4000 1.0434686 0.34041502 0 1.3741011 7.0700722 189.52855 + 5000 1.1074638 0.22563765 0 1.322719 5.8819014 189.52855 + 6000 1.100945 0.2181433 0 1.3087669 6.0202699 189.52855 + 7000 0.97801661 0.33802096 0 1.3068687 7.5777517 189.52855 + 8000 1.0689837 0.23524351 0 1.2942054 5.85439 189.52855 + 9000 0.98697269 0.26366959 0 1.2413894 6.4300856 189.52855 + 10000 1.0108076 0.21921678 0 1.2205481 6.3955919 189.52855 + 11000 0.89800714 0.21444583 0 1.1040342 5.7539663 189.52855 + 12000 0.95992701 0.17693662 0 1.1278643 5.3022292 189.52855 + 13000 0.98389546 0.16326907 0 1.1379405 5.2203307 189.52855 + 14000 0.90861181 0.21504543 0 1.115139 4.9988336 189.52855 + 15000 0.85713034 0.19327642 0 1.0423712 5.3278582 189.52855 + 16000 0.8825445 0.23009835 0 1.104369 5.5304884 189.52855 + 17000 0.87611509 0.24874153 0 1.116643 6.43497 189.52855 + 18000 0.95591731 0.21548224 0 1.1624378 5.8740926 189.52855 + 19000 0.96623931 0.28660713 0 1.2437879 5.9965065 189.52855 + 20000 1.0307188 0.27291119 0 1.293967 6.2130706 189.52855 + 21000 1.058557 0.33094775 0 1.3795808 7.0034843 189.52855 + 22000 1.1038028 0.31323484 0 1.4066895 6.5357948 189.52855 + 23000 1.0332701 0.37233908 0 1.3959223 7.19646 189.52855 + 24000 1.1373415 0.2868604 0 1.4135393 6.512421 189.52855 + 25000 1.1251188 0.26998165 0 1.3845525 5.9383566 189.52855 + 26000 1.1495445 0.26242517 0 1.4011927 6.2097913 189.52855 + 27000 1.0710201 0.24813894 0 1.3091182 5.9469594 189.52855 + 28000 0.94089325 0.37721847 0 1.3092909 7.5991128 189.52855 + 29000 1.1245164 0.2012278 0 1.3152019 4.8980329 189.52855 + 30000 0.99392576 0.34334349 0 1.3279512 6.4315527 189.52855 + 31000 0.99011392 0.32648676 0 1.3073184 6.9984388 189.52855 + 32000 0.94636734 0.36450354 0 1.3019987 7.2324663 189.52855 + 33000 0.93907091 0.31264026 0 1.2429074 6.2071137 189.52855 + 34000 0.92196227 0.27866154 0 1.1919804 6.662139 189.52855 + 35000 0.9670411 0.25971717 0 1.2176923 5.8709837 189.52855 + 36000 0.94905466 0.30285469 0 1.243012 6.9870879 189.52855 + 37000 1.0027302 0.26550016 0 1.2588298 6.4022976 189.52855 + 38000 0.95341975 0.32978864 0 1.2742701 6.3304338 189.52855 + 39000 1.0930053 0.23648819 0 1.3192466 5.4154989 189.52855 + 40000 1.0943964 0.23898933 0 1.3231257 5.9056706 189.52855 + 41000 1.0267208 0.28983681 0 1.3069321 6.7084471 189.52855 + 42000 0.94374097 0.28271929 0 1.2176127 6.1336872 189.52855 + 43000 0.89703955 0.27637051 0 1.1650003 5.7892838 189.52855 + 44000 0.9145058 0.24114071 0 1.147073 5.7678354 189.52855 + 45000 0.98924374 0.24342035 0 1.2233899 5.8284458 189.52855 + 46000 0.97250668 0.23874128 0 1.2021307 6.56895 189.52855 + 47000 0.95124639 0.24487076 0 1.1871992 5.5045958 189.52855 + 48000 0.88977783 0.24482112 0 1.1262573 5.5189103 189.52855 + 49000 0.94390446 0.18400987 0 1.1190652 5.2014664 189.52855 + 50000 0.8982525 0.24633124 0 1.1361626 6.2422864 189.52855 +Loop time of 24.1271 on 4 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.125436 (0.519896) +Neigh time (%) = 0.0702366 (0.291111) +Comm time (%) = 16.1323 (66.8637) +Outpt time (%) = 0.0769518 (0.318944) +Other time (%) = 7.72219 (32.0064) + +Nlocal: 40 ave 41 max 39 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 36.5 ave 38 max 34 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 87.5 ave 92 max 82 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 350 +Ave neighs/atom = 2.1875 +Neighbor list builds = 5057 +Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.5Oct07.linux.1 b/examples/nemd/log.nemd.5Oct07.linux.1 deleted file mode 100644 index 28474c5929..0000000000 --- a/examples/nemd/log.nemd.5Oct07.linux.1 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (5 Oct 2007) -# 2d NEMD simulation - -units lj -atom_style atomic -dimension 2d - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box prism 0 10 0 8 -0.5 0.5 0 0 0 -create_box 2 box -Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) - 1 by 1 by 1 processor grid -create_atoms 1 box -Created 160 atoms -mass * 1.0 - -velocity all create 1.44 87287 loop geom - -region slice block 4 6 INF INF INF INF -set region slice type 2 - 40 settings made for type - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -fix 1 all nvt/sllod 1.0 1.0 1.0 -fix 2 all deform 1 xy erate 0.01 remap v - -dump 1 all custom 500 dump.nemd tag type x y z - -thermo 1000 - -run 50000 -Memory usage per processor = 1.45081 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.4265 1.2042513 189.52855 - 1000 1.0734748 0.36890025 0 1.4323113 7.1929969 189.52855 - 2000 1.1517547 0.2841271 0 1.4250841 6.1221984 189.52855 - 3000 1.1027076 0.36573651 0 1.4581062 7.3538676 189.52855 - 4000 0.99662715 0.38600986 0 1.3732936 7.9318964 189.52855 - 5000 1.0820284 0.25040753 0 1.3222919 5.9661681 189.52855 - 6000 1.0438331 0.2638752 0 1.2979223 5.9543708 189.52855 - 7000 0.93345245 0.33137652 0 1.2560779 6.5564009 189.52855 - 8000 0.94514641 0.29383197 0 1.2301176 6.1348178 189.52855 - 9000 0.89635924 0.2710404 0 1.1589963 6.340928 189.52855 - 10000 0.94051815 0.17149636 0 1.1031972 4.9945728 189.52855 - 11000 0.7773645 0.33755334 0 1.10763 6.5499908 189.52855 - 12000 0.91810971 0.25586943 0 1.1653719 5.4075132 189.52855 - 13000 0.94904769 0.25354221 0 1.1936926 5.9357198 189.52855 - 14000 0.94993685 0.25560047 0 1.1966317 5.9612864 189.52855 - 15000 0.91901604 0.31592429 0 1.2263246 6.9775288 189.52855 - 16000 1.0381195 0.22425728 0 1.2526444 6.0744915 189.52855 - 17000 0.93906147 0.27194669 0 1.2022045 6.318867 189.52855 - 18000 0.94018078 0.28323222 0 1.2145988 5.927462 189.52855 - 19000 0.88183255 0.31125386 0 1.1848192 7.2487788 189.52855 - 20000 0.9485362 0.26172465 0 1.2013683 5.8688085 189.52855 - 21000 0.96681389 0.27662806 0 1.2343781 6.1034702 189.52855 - 22000 0.96136518 0.30992604 0 1.2622784 6.6461058 189.52855 - 23000 1.0194119 0.22582738 0 1.2356823 5.6226384 189.52855 - 24000 0.9301798 0.29645913 0 1.2179185 6.4745822 189.52855 - 25000 0.91240957 0.29234452 0 1.1962002 6.6887472 189.52855 - 26000 0.91313901 0.28712657 0 1.1917049 6.0178929 189.52855 - 27000 0.93303588 0.2142725 0 1.1385612 6.4372853 189.52855 - 28000 0.91674834 0.25087417 0 1.159028 6.2224947 189.52855 - 29000 0.99600841 0.19468153 0 1.1813524 4.5602932 189.52855 - 30000 0.93130089 0.28330859 0 1.2058785 6.1343324 189.52855 - 31000 1.0372357 0.22020611 0 1.2477177 5.5958398 189.52855 - 32000 1.0146142 0.29289456 0 1.2979967 6.3788932 189.52855 - 33000 1.0147042 0.3298541 0 1.3350454 6.8885941 189.52855 - 34000 1.05972 0.28566472 0 1.3354498 6.5689984 189.52855 - 35000 1.0896746 0.25600363 0 1.3354625 6.1428563 189.52855 - 36000 1.019992 0.28821631 0 1.2986459 6.4291887 189.52855 - 37000 1.0739839 0.2166287 0 1.280544 5.9256523 189.52855 - 38000 0.99747741 0.29854211 0 1.2866682 6.6135094 189.52855 - 39000 1.0163272 0.26491483 0 1.2717139 6.7824067 189.52855 - 40000 1.010392 0.24841181 0 1.2493313 5.8201293 189.52855 - 41000 0.92175188 0.26032509 0 1.1734355 6.2938139 189.52855 - 42000 0.93434616 0.25814037 0 1.183727 6.0959862 189.52855 - 43000 1.0053835 0.17166675 0 1.1676247 4.8554587 189.52855 - 44000 0.96493197 0.21850328 0 1.174389 5.2097232 189.52855 - 45000 0.93317828 0.26048885 0 1.1849186 5.4539354 189.52855 - 46000 0.85467725 0.29654064 0 1.1432053 6.3533831 189.52855 - 47000 0.91453741 0.19315832 0 1.0991219 5.0506619 189.52855 - 48000 0.89038089 0.22137426 0 1.1034078 4.8202629 189.52855 - 49000 0.88269203 0.22050003 0 1.0949168 5.6621015 189.52855 - 50000 0.87491224 0.18892883 0 1.0556388 5.1156525 189.52855 -Loop time of 1.44806 on 1 procs for 50000 steps with 160 atoms - -Pair time (%) = 0.323644 (22.3501) -Neigh time (%) = 0.188659 (13.0284) -Comm time (%) = 0.0994132 (6.86525) -Outpt time (%) = 0.0299413 (2.06768) -Other time (%) = 0.806405 (55.6885) - -Nlocal: 160 ave 160 max 160 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 66 ave 66 max 66 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 357 ave 357 max 357 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 357 -Ave neighs/atom = 2.23125 -Neighbor list builds = 5061 -Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.5Oct07.linux.4 b/examples/nemd/log.nemd.5Oct07.linux.4 deleted file mode 100644 index 3a043f71a2..0000000000 --- a/examples/nemd/log.nemd.5Oct07.linux.4 +++ /dev/null @@ -1,109 +0,0 @@ -LAMMPS (5 Oct 2007) -# 2d NEMD simulation - -units lj -atom_style atomic -dimension 2d - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box prism 0 10 0 8 -0.5 0.5 0 0 0 -create_box 2 box -Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) - 2 by 2 by 1 processor grid -create_atoms 1 box -Created 160 atoms -mass * 1.0 - -velocity all create 1.44 87287 loop geom - -region slice block 4 6 INF INF INF INF -set region slice type 2 - 40 settings made for type - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -fix 1 all nvt/sllod 1.0 1.0 1.0 -fix 2 all deform 1 xy erate 0.01 remap v - -dump 1 all custom 500 dump.nemd tag type x y z - -thermo 1000 - -run 50000 -Memory usage per processor = 1.44461 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.4265 1.2042513 189.52855 - 1000 1.1901402 0.24460463 0 1.4235873 5.6959913 189.52855 - 2000 1.0676558 0.29863908 0 1.3562857 6.5349959 189.52855 - 3000 1.0349254 0.23954534 0 1.2647683 5.3298059 189.52855 - 4000 0.95484774 0.33528353 0 1.2811796 6.3000435 189.52855 - 5000 1.0477226 0.30558513 0 1.3434853 5.9814336 189.52855 - 6000 0.98794357 0.37185204 0 1.3505336 7.8681479 189.52855 - 7000 0.92743096 0.33170602 0 1.2504423 6.7726369 189.52855 - 8000 0.93326404 0.2545528 0 1.1790675 6.3131757 189.52855 - 9000 0.90049777 0.29560758 0 1.1876632 6.0546506 189.52855 - 10000 0.97436742 0.2298106 0 1.1950433 5.5447453 189.52855 - 11000 0.86975175 0.27513258 0 1.1367304 6.1339055 189.52855 - 12000 0.92970947 0.23320266 0 1.1541961 5.8532618 189.52855 - 13000 0.86873551 0.23226394 0 1.0928551 6.2474467 189.52855 - 14000 0.98280237 0.14309968 0 1.1166883 5.2118634 189.52855 - 15000 0.94088149 0.22212741 0 1.1541881 4.6863471 189.52855 - 16000 1.0089028 0.24336401 0 1.2428083 5.3409142 189.52855 - 17000 0.95396192 0.2902509 0 1.2352694 6.3963061 189.52855 - 18000 1.0497953 0.22627318 0 1.2662267 5.8330043 189.52855 - 19000 0.90880181 0.38027855 0 1.2805603 7.1368588 189.52855 - 20000 1.0449149 0.25905955 0 1.2941784 6.3284872 189.52855 - 21000 1.0188599 0.25077902 0 1.2600872 5.8992217 189.52855 - 22000 0.99437005 0.2960979 0 1.2811457 6.9917101 189.52855 - 23000 0.95953352 0.32661477 0 1.2771527 6.8229379 189.52855 - 24000 0.91308242 0.24598564 0 1.1505079 5.5900057 189.52855 - 25000 0.81456053 0.32563745 0 1.1325615 5.9306789 189.52855 - 26000 0.89143191 0.24958346 0 1.1326582 5.6766597 189.52855 - 27000 0.99291791 0.19716705 0 1.1807764 5.8576091 189.52855 - 28000 1.0145018 0.18935544 0 1.1943462 4.9603088 189.52855 - 29000 0.93143557 0.28654591 0 1.2092493 6.6727916 189.52855 - 30000 0.94255313 0.31317011 0 1.2468868 6.9692267 189.52855 - 31000 0.95124748 0.29658452 0 1.2389141 6.8818591 189.52855 - 32000 0.99513993 0.27394492 0 1.2597554 6.1858608 189.52855 - 33000 0.92490824 0.27519526 0 1.1914325 6.4376302 189.52855 - 34000 0.97539532 0.24786953 0 1.2141205 5.6681038 189.52855 - 35000 0.98072928 0.22765466 0 1.1991896 5.8671454 189.52855 - 36000 0.96792384 0.24720493 0 1.2060545 5.4404731 189.52855 - 37000 1.01283 0.24621335 0 1.2495481 6.0808206 189.52855 - 38000 0.94433304 0.26350532 0 1.1989852 5.6114578 189.52855 - 39000 0.98396911 0.17767048 0 1.1524149 5.4573713 189.52855 - 40000 0.96337969 0.17789197 0 1.13224 5.1184409 189.52855 - 41000 0.89895527 0.20881808 0 1.0993456 4.9409758 189.52855 - 42000 0.95220688 0.18270061 0 1.1259806 5.6483563 189.52855 - 43000 0.86000073 0.25459443 0 1.1065327 6.2752265 189.52855 - 44000 0.92143411 0.17461126 0 1.0874069 4.925504 189.52855 - 45000 0.86646255 0.234748 0 1.0930875 5.4311296 189.52855 - 46000 0.9860644 0.22534051 0 1.2021606 6.622256 189.52855 - 47000 0.98774622 0.27618391 0 1.25467 5.9925752 189.52855 - 48000 1.0140549 0.24275603 0 1.2473041 5.5398621 189.52855 - 49000 1.0533143 0.23476006 0 1.2781995 5.7837367 189.52855 - 50000 1.0475756 0.30719677 0 1.3449513 7.1533727 189.52855 -Loop time of 21.6124 on 4 procs for 50000 steps with 160 atoms - -Pair time (%) = 0.119393 (0.552429) -Neigh time (%) = 0.0645961 (0.298885) -Comm time (%) = 14.4842 (67.018) -Outpt time (%) = 0.0730151 (0.337839) -Other time (%) = 6.87119 (31.7928) - -Nlocal: 40 ave 42 max 39 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 38 ave 40 max 35 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 86 ave 94 max 74 min -Histogram: 1 0 0 0 0 1 0 0 1 1 - -Total # of neighbors = 344 -Ave neighs/atom = 2.15 -Neighbor list builds = 5072 -Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.5Oct07.linux.1 b/examples/obstacle/log.obstacle.22Jan08.linux.1 similarity index 93% rename from examples/obstacle/log.obstacle.5Oct07.linux.1 rename to examples/obstacle/log.obstacle.22Jan08.linux.1 index d9aefcb901..eaba874902 100644 --- a/examples/obstacle/log.obstacle.5Oct07.linux.1 +++ b/examples/obstacle/log.obstacle.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d LJ obstacle flow dimension 2 @@ -85,7 +85,7 @@ dump 1 all atom 100 dump.obstacle #dump 1 all custom 100 dump.custom tag type x y z vx vy run 25000 -Memory usage per processor = 1.36032 Mbytes +Memory usage per processor = 1.70365 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.0028598 0 0 0.68791746 0.4628783 1142.8674 1000 1 -0.37328511 0 0.31267068 1.3684627 1268.502 @@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume 23000 1 -0.36909747 0 0.31685831 0.9769748 1470.1647 24000 1 -0.38163837 0 0.30431741 0.99582238 1458.5709 25000 1 -0.38524202 0 0.30071376 0.96693615 1458.596 -Loop time of 3.18151 on 1 procs for 25000 steps with 769 atoms +Loop time of 2.95816 on 1 procs for 25000 steps with 769 atoms -Pair time (%) = 0.885881 (27.8447) -Neigh time (%) = 0.198662 (6.24426) -Comm time (%) = 0.052001 (1.63448) -Outpt time (%) = 0.45079 (14.1691) -Other time (%) = 1.59418 (50.1075) +Pair time (%) = 0.863224 (29.1811) +Neigh time (%) = 0.197628 (6.68078) +Comm time (%) = 0.0466022 (1.57538) +Outpt time (%) = 0.271423 (9.17539) +Other time (%) = 1.57928 (53.3874) Nlocal: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/obstacle/log.obstacle.5Oct07.linux.4 b/examples/obstacle/log.obstacle.22Jan08.linux.4 similarity index 93% rename from examples/obstacle/log.obstacle.5Oct07.linux.4 rename to examples/obstacle/log.obstacle.22Jan08.linux.4 index a11fb6ba97..6d1adc8c2e 100644 --- a/examples/obstacle/log.obstacle.5Oct07.linux.4 +++ b/examples/obstacle/log.obstacle.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 2d LJ obstacle flow dimension 2 @@ -85,7 +85,7 @@ dump 1 all atom 100 dump.obstacle #dump 1 all custom 100 dump.custom tag type x y z vx vy run 25000 -Memory usage per processor = 1.33138 Mbytes +Memory usage per processor = 1.6747 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.0005301 0 0 0.68631944 0.46180304 1142.8674 1000 1 -0.2948784 0 0.39107738 1.1626002 1268.8767 @@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume 23000 1 -0.39885464 0 0.28710115 1.0286456 1449.9107 24000 1 -0.40766765 0 0.27828813 1.138272 1451.4717 25000 1 -0.36180623 0 0.32414956 0.91494742 1464.0945 -Loop time of 8.50579 on 4 procs for 25000 steps with 769 atoms +Loop time of 9.24974 on 4 procs for 25000 steps with 769 atoms -Pair time (%) = 0.268214 (3.15331) -Neigh time (%) = 0.0587357 (0.690537) -Comm time (%) = 3.79294 (44.5924) -Outpt time (%) = 0.297142 (3.49341) -Other time (%) = 4.08876 (48.0703) +Pair time (%) = 0.269292 (2.91135) +Neigh time (%) = 0.0605692 (0.654821) +Comm time (%) = 4.36665 (47.2083) +Outpt time (%) = 0.31033 (3.35502) +Other time (%) = 4.2429 (45.8705) Nlocal: 192.25 ave 244 max 151 min Histogram: 1 1 0 0 0 1 0 0 0 1 diff --git a/examples/peptide/log.peptide.22Jan08.linux.1 b/examples/peptide/log.peptide.22Jan08.linux.1 new file mode 100644 index 0000000000..8fa2bb5538 --- /dev/null +++ b/examples/peptide/log.peptide.22Jan08.linux.1 @@ -0,0 +1,155 @@ +LAMMPS (22 Jan 2008) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt 275.0 275.0 100.0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide +dump 1 peptide atom 10 dump.peptide +dump 2 peptide bond 300 dump.bond + +run 300 +PPPM initialization ... + G vector = 0.268721 + grid = 15 15 15 + RMS precision = 4.86052e-05 + brick FFT buffer size/proc = 10648 3375 5808 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 19.2806 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767 +---------------- Step 50 ----- CPU = 1.9580 (sec) ---------------- +TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752 +PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365 +E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773 +E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 7.80751e-07 + 6 0.997 1.06201e-06 + 8 1.08 6.20437e-07 + 10 1.111 6.23402e-07 + 12 1.08 2.68046e-07 + 14 0.96 0 + 18 0.957201 5.38003e-06 + 31 104.52 0.000502302 +---------------- Step 100 ----- CPU = 3.9176 (sec) ---------------- +TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656 +PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429 +E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270 +E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625 +---------------- Step 150 ----- CPU = 5.9178 (sec) ---------------- +TotEng = -5287.2845 KinEng = 1098.6038 Temp = 273.0740 +PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594 +E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699 +E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 2.18836e-07 + 6 0.997 1.50912e-07 + 8 1.08 6.58565e-08 + 10 1.111 5.56675e-07 + 12 1.08 1.99343e-07 + 14 0.96 0 + 18 0.957201 3.59691e-06 + 31 104.52 0.000388135 +---------------- Step 200 ----- CPU = 7.8301 (sec) ---------------- +TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487 +PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035 +E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197 +E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4759 +---------------- Step 250 ----- CPU = 9.8341 (sec) ---------------- +TotEng = -5294.1810 KinEng = 1071.1657 Temp = 266.2538 +PotEng = -6365.3468 E_bond = 14.2024 E_angle = 39.1969 +E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297 +E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7503 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 3.78101e-06 + 6 0.997001 3.5121e-06 + 8 1.08 2.09172e-06 + 10 1.111 5.64083e-06 + 12 1.08 2.10195e-06 + 14 0.96 0 + 18 0.957202 7.62681e-06 + 31 104.52 0.000805945 +---------------- Step 300 ----- CPU = 11.8338 (sec) ---------------- +TotEng = -5251.4412 KinEng = 1123.4657 Temp = 279.2537 +PotEng = -6374.9069 E_bond = 14.2235 E_angle = 38.4664 +E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5989 +E_coul = 26744.9563 E_long = -33908.6606 Press = -467.2646 +Loop time of 11.8338 on 1 procs for 300 steps with 2004 atoms + +Pair time (%) = 9.14838 (77.307) +Bond time (%) = 0.0331497 (0.280127) +Kspce time (%) = 1.27265 (10.7543) +Neigh time (%) = 1.18564 (10.0191) +Comm time (%) = 0.0640588 (0.541319) +Outpt time (%) = 0.00577974 (0.0488409) +Other time (%) = 0.124176 (1.04933) + +FFT time (% of Kspce) = 0.134997 (10.6076) +FFT Gflps 3d 1d-only = 1.21865 1.86907 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11181 ave 11181 max 11181 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708030 ave 708030 max 708030 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708030 +Ave neighs/atom = 353.308 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 26 +Dangerous builds = 0 + diff --git a/examples/peptide/log.peptide.22Jan08.linux.4 b/examples/peptide/log.peptide.22Jan08.linux.4 new file mode 100644 index 0000000000..538ef1a52b --- /dev/null +++ b/examples/peptide/log.peptide.22Jan08.linux.4 @@ -0,0 +1,155 @@ +LAMMPS (22 Jan 2008) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt 275.0 275.0 100.0 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide +dump 1 peptide atom 10 dump.peptide +dump 2 peptide bond 300 dump.bond + +run 300 +PPPM initialization ... + G vector = 0.268721 + grid = 15 15 15 + RMS precision = 4.86052e-05 + brick FFT buffer size/proc = 4312 960 3696 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 8.58908 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767 +---------------- Step 50 ----- CPU = 0.6428 (sec) ---------------- +TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752 +PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365 +E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773 +E_coul = 26803.9885 E_long = -33907.2410 Press = -1331.7941 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 7.80751e-07 + 6 0.997 1.06201e-06 + 8 1.08 6.20437e-07 + 10 1.111 6.23402e-07 + 12 1.08 2.68046e-07 + 14 0.96 0 + 18 0.957201 5.38003e-06 + 31 104.52 0.000502302 +---------------- Step 100 ----- CPU = 1.2863 (sec) ---------------- +TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656 +PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429 +E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270 +E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625 +---------------- Step 150 ----- CPU = 1.9373 (sec) ---------------- +TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740 +PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8594 +E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699 +E_coul = 26716.7972 E_long = -33906.8217 Press = -333.1793 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 2.18836e-07 + 6 0.997 1.50913e-07 + 8 1.08 6.58567e-08 + 10 1.111 5.56674e-07 + 12 1.08 1.99344e-07 + 14 0.96 0 + 18 0.957201 3.59691e-06 + 31 104.52 0.000388135 +---------------- Step 200 ----- CPU = 2.5714 (sec) ---------------- +TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487 +PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035 +E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197 +E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4761 +---------------- Step 250 ----- CPU = 3.2272 (sec) ---------------- +TotEng = -5294.1811 KinEng = 1071.1657 Temp = 266.2538 +PotEng = -6365.3467 E_bond = 14.2024 E_angle = 39.1969 +E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297 +E_coul = 26713.2917 E_long = -33908.2610 Press = -187.7499 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 3.78101e-06 + 6 0.997001 3.51215e-06 + 8 1.08 2.09172e-06 + 10 1.111 5.64082e-06 + 12 1.08 2.10195e-06 + 14 0.96 0 + 18 0.957202 7.62685e-06 + 31 104.52 0.000805946 +---------------- Step 300 ----- CPU = 3.8863 (sec) ---------------- +TotEng = -5251.4403 KinEng = 1123.4658 Temp = 279.2538 +PotEng = -6374.9062 E_bond = 14.2235 E_angle = 38.4663 +E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5987 +E_coul = 26744.9572 E_long = -33908.6606 Press = -467.2532 +Loop time of 3.88697 on 4 procs for 300 steps with 2004 atoms + +Pair time (%) = 2.10925 (54.2645) +Bond time (%) = 0.00993025 (0.255475) +Kspce time (%) = 0.813088 (20.9183) +Neigh time (%) = 0.259184 (6.66801) +Comm time (%) = 0.390454 (10.0452) +Outpt time (%) = 0.019382 (0.49864) +Other time (%) = 0.285689 (7.34991) + +FFT time (% of Kspce) = 0.243359 (29.9302) +FFT Gflps 3d 1d-only = 0.676015 5.55305 + +Nlocal: 501 ave 508 max 490 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 6586.25 ave 6628 max 6548 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 177008 ave 180557 max 170209 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 708030 +Ave neighs/atom = 353.308 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 26 +Dangerous builds = 0 + diff --git a/examples/peptide/log.peptide.5Oct07.linux.1 b/examples/peptide/log.peptide.5Oct07.linux.1 deleted file mode 100644 index 740a13d2ce..0000000000 --- a/examples/peptide/log.peptide.5Oct07.linux.1 +++ /dev/null @@ -1,155 +0,0 @@ -LAMMPS (5 Oct 2007) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 1 by 1 processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -fix 1 all nvt 275.0 275.0 100.0 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -group peptide type <= 12 -84 atoms in group peptide -dump 1 peptide atom 10 dump.peptide -dump 2 peptide bond 300 dump.bond - -run 300 -PPPM initialization ... - G vector = 0.268725 - grid = 15 15 15 - RMS precision = 4.85953e-05 - brick FFT buffer size/proc = 10648 3375 5808 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 19.8528 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 -PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726 -E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 -E_coul = 26772.2793 E_long = -33907.9417 Press = -845.4779 ----------------- Step 50 ----- CPU = 1.9606 (sec) ---------------- -TotEng = -5247.5483 KinEng = 1132.4030 Temp = 281.4752 -PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365 -E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1774 -E_coul = 26804.4623 E_long = -33907.7148 Press = -1331.7938 -SHAKE stats (type/ave/delta) on step 100 - 4 1.111 7.80749e-07 - 6 0.997 1.06201e-06 - 8 1.08 6.20434e-07 - 10 1.111 6.234e-07 - 12 1.08 2.68045e-07 - 14 0.96 0 - 18 0.957201 5.38002e-06 - 31 104.52 0.000502303 ----------------- Step 100 ----- CPU = 3.9195 (sec) ---------------- -TotEng = -5257.9999 KinEng = 1078.0523 Temp = 267.9656 -PotEng = -6336.0523 E_bond = 14.4828 E_angle = 43.4429 -E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270 -E_coul = 26786.6988 E_long = -33906.5767 Press = -648.6633 ----------------- Step 150 ----- CPU = 5.9212 (sec) ---------------- -TotEng = -5287.2846 KinEng = 1098.6036 Temp = 273.0739 -PotEng = -6385.8882 E_bond = 17.4924 E_angle = 32.8594 -E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9697 -E_coul = 26717.2713 E_long = -33907.2954 Press = -333.1850 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 2.18838e-07 - 6 0.997 1.50926e-07 - 8 1.08 6.58607e-08 - 10 1.111 5.5663e-07 - 12 1.08 1.99359e-07 - 14 0.96 0 - 18 0.957201 3.5969e-06 - 31 104.52 0.000388142 ----------------- Step 200 ----- CPU = 7.8333 (sec) ---------------- -TotEng = -5308.4510 KinEng = 1100.5111 Temp = 273.5480 -PotEng = -6408.9621 E_bond = 18.2713 E_angle = 33.3035 -E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3210 -E_coul = 26736.1280 E_long = -33902.4065 Press = -1470.4562 ----------------- Step 250 ----- CPU = 9.8434 (sec) ---------------- -TotEng = -5294.1869 KinEng = 1071.1638 Temp = 266.2533 -PotEng = -6365.3507 E_bond = 14.2025 E_angle = 39.1971 -E_dihed = 19.4548 E_impro = 3.1389 E_vdwl = 753.6323 -E_coul = 26713.7588 E_long = -33908.7351 Press = -187.8267 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.78194e-06 - 6 0.997001 3.51756e-06 - 8 1.08 2.09218e-06 - 10 1.111 5.64208e-06 - 12 1.08 2.10271e-06 - 14 0.96 0 - 18 0.957202 7.6303e-06 - 31 104.52 0.000806088 ----------------- Step 300 ----- CPU = 11.8512 (sec) ---------------- -TotEng = -5251.4345 KinEng = 1123.4544 Temp = 279.2509 -PotEng = -6374.8890 E_bond = 14.2234 E_angle = 38.4645 -E_dihed = 18.1397 E_impro = 2.3705 E_vdwl = 715.5940 -E_coul = 26745.4502 E_long = -33909.1312 Press = -467.2462 -Loop time of 11.8512 on 1 procs for 300 steps with 2004 atoms - -Pair time (%) = 9.17722 (77.4371) -Bond time (%) = 0.032975 (0.278241) -Kspce time (%) = 1.24933 (10.5418) -Neigh time (%) = 1.19696 (10.0999) -Comm time (%) = 0.0635979 (0.536637) -Outpt time (%) = 0.00585294 (0.0493869) -Other time (%) = 0.125263 (1.05696) - -FFT time (% of Kspce) = 0.137701 (11.022) -FFT Gflps 3d 1d-only = 1.19472 1.73748 - -Nlocal: 2004 ave 2004 max 2004 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 11181 ave 11181 max 11181 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708035 ave 708035 max 708035 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 708035 -Ave neighs/atom = 353.311 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 26 -Dangerous builds = 0 - diff --git a/examples/peptide/log.peptide.5Oct07.linux.4 b/examples/peptide/log.peptide.5Oct07.linux.4 deleted file mode 100644 index ff41a312c4..0000000000 --- a/examples/peptide/log.peptide.5Oct07.linux.4 +++ /dev/null @@ -1,155 +0,0 @@ -LAMMPS (5 Oct 2007) -# Solvated 5-mer peptide - -units real -atom_style full - -pair_style lj/charmm/coul/long 8.0 10.0 10.0 -bond_style harmonic -angle_style charmm -dihedral_style charmm -improper_style harmonic -kspace_style pppm 0.0001 - -read_data data.peptide - 3 = max bonds/atom - 6 = max angles/atom - 14 = max dihedrals/atom - 1 = max impropers/atom - orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) - 1 by 2 by 2 processor grid - 2004 atoms - 2004 velocities - 1365 bonds - 786 angles - 207 dihedrals - 12 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 14 = max # of 1-4 neighbors - 18 = max # of special neighbors - -neighbor 2.0 bin -neigh_modify delay 5 - -timestep 2.0 - -thermo_style multi -thermo 50 - -fix 1 all nvt 275.0 275.0 100.0 -fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 - 19 = # of size 2 clusters - 6 = # of size 3 clusters - 3 = # of size 4 clusters - 640 = # of frozen angles - -group peptide type <= 12 -84 atoms in group peptide -dump 1 peptide atom 10 dump.peptide -dump 2 peptide bond 300 dump.bond - -run 300 -PPPM initialization ... - G vector = 0.268725 - grid = 15 15 15 - RMS precision = 4.85953e-05 - brick FFT buffer size/proc = 4312 960 3696 -SHAKE stats (type/ave/delta) on step 0 - 4 1.111 1.44264e-05 - 6 0.996998 7.26967e-06 - 8 1.08 1.32536e-05 - 10 1.111 1.22749e-05 - 12 1.08 1.11767e-05 - 14 0.96 0 - 18 0.957206 4.37979e-05 - 31 104.519 0.00396029 -Memory usage per processor = 8.85611 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 -PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726 -E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 -E_coul = 26772.2793 E_long = -33907.9417 Press = -845.4779 ----------------- Step 50 ----- CPU = 0.6124 (sec) ---------------- -TotEng = -5247.5483 KinEng = 1132.4030 Temp = 281.4752 -PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365 -E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1774 -E_coul = 26804.4623 E_long = -33907.7148 Press = -1331.7938 -SHAKE stats (type/ave/delta) on step 100 - 4 1.111 7.80749e-07 - 6 0.997 1.06201e-06 - 8 1.08 6.20434e-07 - 10 1.111 6.234e-07 - 12 1.08 2.68045e-07 - 14 0.96 0 - 18 0.957201 5.38003e-06 - 31 104.52 0.000502303 ----------------- Step 100 ----- CPU = 1.2254 (sec) ---------------- -TotEng = -5258.0000 KinEng = 1078.0523 Temp = 267.9656 -PotEng = -6336.0523 E_bond = 14.4828 E_angle = 43.4429 -E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270 -E_coul = 26786.6987 E_long = -33906.5767 Press = -648.6636 ----------------- Step 150 ----- CPU = 1.8475 (sec) ---------------- -TotEng = -5287.2847 KinEng = 1098.6037 Temp = 273.0739 -PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594 -E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9697 -E_coul = 26717.2711 E_long = -33907.2954 Press = -333.1859 -SHAKE stats (type/ave/delta) on step 200 - 4 1.111 2.18839e-07 - 6 0.997 1.50927e-07 - 8 1.08 6.58611e-08 - 10 1.111 5.56632e-07 - 12 1.08 1.9936e-07 - 14 0.96 0 - 18 0.957201 3.59691e-06 - 31 104.52 0.000388142 ----------------- Step 200 ----- CPU = 2.4493 (sec) ---------------- -TotEng = -5308.4511 KinEng = 1100.5113 Temp = 273.5481 -PotEng = -6408.9624 E_bond = 18.2713 E_angle = 33.3035 -E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3210 -E_coul = 26736.1278 E_long = -33902.4066 Press = -1470.4580 ----------------- Step 250 ----- CPU = 3.0756 (sec) ---------------- -TotEng = -5294.1873 KinEng = 1071.1641 Temp = 266.2534 -PotEng = -6365.3514 E_bond = 14.2025 E_angle = 39.1971 -E_dihed = 19.4548 E_impro = 3.1389 E_vdwl = 753.6318 -E_coul = 26713.7588 E_long = -33908.7352 Press = -187.8351 -SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.78197e-06 - 6 0.997001 3.51723e-06 - 8 1.08 2.0922e-06 - 10 1.111 5.64213e-06 - 12 1.08 2.10273e-06 - 14 0.96 0 - 18 0.957202 7.62995e-06 - 31 104.52 0.000806064 ----------------- Step 300 ----- CPU = 3.7065 (sec) ---------------- -TotEng = -5251.4330 KinEng = 1123.4533 Temp = 279.2506 -PotEng = -6374.8862 E_bond = 14.2234 E_angle = 38.4647 -E_dihed = 18.1396 E_impro = 2.3705 E_vdwl = 715.5950 -E_coul = 26745.4518 E_long = -33909.1313 Press = -467.1982 -Loop time of 3.70711 on 4 procs for 300 steps with 2004 atoms - -Pair time (%) = 2.18903 (59.0496) -Bond time (%) = 0.00968528 (0.261263) -Kspce time (%) = 0.71101 (19.1797) -Neigh time (%) = 0.262713 (7.08675) -Comm time (%) = 0.290988 (7.84946) -Outpt time (%) = 0.0158433 (0.427376) -Other time (%) = 0.227835 (6.14591) - -FFT time (% of Kspce) = 0.205879 (28.9559) -FFT Gflps 3d 1d-only = 0.79908 5.83701 - -Nlocal: 501 ave 508 max 490 min -Histogram: 1 0 0 0 0 0 1 1 0 1 -Nghost: 6586.25 ave 6628 max 6548 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 177008 ave 180558 max 170209 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 708033 -Ave neighs/atom = 353.31 -Ave special neighs/atom = 2.34032 -Neighbor list builds = 26 -Dangerous builds = 0 - diff --git a/examples/pour/log.pour.5Oct07.linux.1 b/examples/pour/log.pour.22Jan08.linux.1 similarity index 89% rename from examples/pour/log.pour.5Oct07.linux.1 rename to examples/pour/log.pour.22Jan08.linux.1 index 3ca17e9d92..7c2c9d2597 100644 --- a/examples/pour/log.pour.5Oct07.linux.1 +++ b/examples/pour/log.pour.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Pour granular particles into chute container, then induce flow atom_style granular @@ -36,7 +36,7 @@ compute_modify thermo_temp dynamic yes dump id all atom 1000 dump.pour run 25000 -Memory usage per processor = 0.527641 Mbytes +Memory usage per processor = 3.27422 Mbytes Step Atoms KinEng RotKEgrn Volume 0 0 -0 0 6600 1000 402 779.98578 0 6600 @@ -64,13 +64,13 @@ Step Atoms KinEng RotKEgrn Volume 23000 3000 422.1483 32.45423 6600 24000 3000 365.17401 21.632169 6600 25000 3000 220.87181 24.123943 6600 -Loop time of 20.8015 on 1 procs for 25000 steps with 3000 atoms +Loop time of 20.7499 on 1 procs for 25000 steps with 3000 atoms -Pair time (%) = 13.5293 (65.04) -Neigh time (%) = 1.7355 (8.34312) -Comm time (%) = 0.362958 (1.74487) -Outpt time (%) = 0.0653119 (0.313977) -Other time (%) = 5.10844 (24.5581) +Pair time (%) = 13.5449 (65.2771) +Neigh time (%) = 1.67646 (8.07935) +Comm time (%) = 0.364293 (1.75563) +Outpt time (%) = 0.0648448 (0.312507) +Other time (%) = 5.09938 (24.5754) Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -87,7 +87,7 @@ Dangerous builds = 0 unfix ins fix 2 all gravity 1.0 chute 26.0 run 25000 -Memory usage per processor = 7.69842 Mbytes +Memory usage per processor = 10.1398 Mbytes Step Atoms KinEng RotKEgrn Volume 25000 3000 220.87181 24.123943 6600 26000 3000 108.79862 20.458515 6600 @@ -115,13 +115,13 @@ Step Atoms KinEng RotKEgrn Volume 48000 3000 16081.514 219.64212 6600 49000 3000 17731.002 236.51098 6600 50000 3000 19431.348 255.96964 6600 -Loop time of 40.1159 on 1 procs for 25000 steps with 3000 atoms +Loop time of 40.4029 on 1 procs for 25000 steps with 3000 atoms -Pair time (%) = 28.4889 (71.0164) -Neigh time (%) = 2.6353 (6.56922) -Comm time (%) = 0.760837 (1.8966) -Outpt time (%) = 0.104815 (0.261282) -Other time (%) = 8.12609 (20.2565) +Pair time (%) = 28.6386 (70.8825) +Neigh time (%) = 2.64738 (6.55244) +Comm time (%) = 0.784085 (1.94067) +Outpt time (%) = 0.108553 (0.268677) +Other time (%) = 8.22431 (20.3558) Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/pour/log.pour.5Oct07.linux.4 b/examples/pour/log.pour.22Jan08.linux.4 similarity index 89% rename from examples/pour/log.pour.5Oct07.linux.4 rename to examples/pour/log.pour.22Jan08.linux.4 index a55f291299..f2cd9821f7 100644 --- a/examples/pour/log.pour.5Oct07.linux.4 +++ b/examples/pour/log.pour.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Pour granular particles into chute container, then induce flow atom_style granular @@ -36,7 +36,7 @@ compute_modify thermo_temp dynamic yes dump id all atom 1000 dump.pour run 25000 -Memory usage per processor = 0.402763 Mbytes +Memory usage per processor = 3.14935 Mbytes Step Atoms KinEng RotKEgrn Volume 0 0 -0 0 6600 1000 402 779.98578 0 6600 @@ -64,13 +64,13 @@ Step Atoms KinEng RotKEgrn Volume 23000 3000 438.80433 35.866677 6600 24000 3000 350.60693 23.380222 6600 25000 3000 232.00186 22.76523 6600 -Loop time of 12.1254 on 4 procs for 25000 steps with 3000 atoms +Loop time of 13.1865 on 4 procs for 25000 steps with 3000 atoms -Pair time (%) = 3.55275 (29.3002) -Neigh time (%) = 0.425442 (3.50869) -Comm time (%) = 4.28617 (35.3488) -Outpt time (%) = 0.0881629 (0.727095) -Other time (%) = 3.77284 (31.1152) +Pair time (%) = 3.85555 (29.2386) +Neigh time (%) = 0.421859 (3.19917) +Comm time (%) = 5.00618 (37.9644) +Outpt time (%) = 0.0909717 (0.689884) +Other time (%) = 3.81195 (28.908) Nlocal: 750 ave 763 max 730 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -87,7 +87,7 @@ Dangerous builds = 0 unfix ins fix 2 all gravity 1.0 chute 26.0 run 25000 -Memory usage per processor = 7.16248 Mbytes +Memory usage per processor = 9.90906 Mbytes Step Atoms KinEng RotKEgrn Volume 25000 3000 232.00186 22.76523 6600 26000 3000 106.03482 19.110968 6600 @@ -115,13 +115,13 @@ Step Atoms KinEng RotKEgrn Volume 48000 3000 17394.628 231.95039 6600 49000 3000 19056.668 255.27889 6600 50000 3000 20908.007 287.26263 6600 -Loop time of 18.123 on 4 procs for 25000 steps with 3000 atoms +Loop time of 19.7873 on 4 procs for 25000 steps with 3000 atoms -Pair time (%) = 7.73321 (42.6708) -Neigh time (%) = 0.679242 (3.74796) -Comm time (%) = 4.89283 (26.998) -Outpt time (%) = 0.131401 (0.72505) -Other time (%) = 4.68628 (25.8583) +Pair time (%) = 8.2543 (41.7152) +Neigh time (%) = 0.681514 (3.44421) +Comm time (%) = 5.89918 (29.813) +Outpt time (%) = 0.13265 (0.670383) +Other time (%) = 4.81962 (24.3572) Nlocal: 750 ave 760 max 743 min Histogram: 1 0 1 1 0 0 0 0 0 1 diff --git a/examples/pour/log.pour.2d.5Oct07.linux.1 b/examples/pour/log.pour.2d.22Jan08.linux.1 similarity index 90% rename from examples/pour/log.pour.2d.5Oct07.linux.1 rename to examples/pour/log.pour.2d.22Jan08.linux.1 index 89a017bc4b..0b97aa1349 100644 --- a/examples/pour/log.pour.2d.5Oct07.linux.1 +++ b/examples/pour/log.pour.2d.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Pour 2d granular particles into container dimension 2 @@ -40,7 +40,7 @@ compute_modify thermo_temp dynamic yes dump id all atom 250 dump.pour run 25000 -Memory usage per processor = 0.378925 Mbytes +Memory usage per processor = 3.12551 Mbytes Step Atoms KinEng RotKEgrn Volume 0 0 -0 0 5000 1000 224 348.20549 0 5000 @@ -68,13 +68,13 @@ Step Atoms KinEng RotKEgrn Volume 23000 1000 8.3300727 3.1535324 5000 24000 1000 5.3845351 1.4196696 5000 25000 1000 3.436019 0.90458586 5000 -Loop time of 7.04834 on 1 procs for 25000 steps with 1000 atoms +Loop time of 7.10731 on 1 procs for 25000 steps with 1000 atoms -Pair time (%) = 3.86725 (54.8675) -Neigh time (%) = 0.377774 (5.35976) -Comm time (%) = 0.0143523 (0.203627) -Outpt time (%) = 0.116994 (1.65988) -Other time (%) = 2.67197 (37.9092) +Pair time (%) = 3.94757 (55.5425) +Neigh time (%) = 0.374912 (5.27501) +Comm time (%) = 0.0137208 (0.193051) +Outpt time (%) = 0.114302 (1.60824) +Other time (%) = 2.6568 (37.3812) Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/pour/log.pour.2d.5Oct07.linux.4 b/examples/pour/log.pour.2d.22Jan08.linux.4 similarity index 90% rename from examples/pour/log.pour.2d.5Oct07.linux.4 rename to examples/pour/log.pour.2d.22Jan08.linux.4 index d977aeaa24..fb59cf25fe 100644 --- a/examples/pour/log.pour.2d.5Oct07.linux.4 +++ b/examples/pour/log.pour.2d.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Pour 2d granular particles into container dimension 2 @@ -40,7 +40,7 @@ compute_modify thermo_temp dynamic yes dump id all atom 250 dump.pour run 25000 -Memory usage per processor = 0.352085 Mbytes +Memory usage per processor = 3.09867 Mbytes Step Atoms KinEng RotKEgrn Volume 0 0 -0 0 5000 1000 224 348.20549 0 5000 @@ -68,13 +68,13 @@ Step Atoms KinEng RotKEgrn Volume 23000 1000 7.4178622 2.1905651 5000 24000 1000 4.6531861 1.0674461 5000 25000 1000 2.6666049 0.68062336 5000 -Loop time of 9.62136 on 4 procs for 25000 steps with 1000 atoms +Loop time of 9.60115 on 4 procs for 25000 steps with 1000 atoms -Pair time (%) = 0.98827 (10.2716) -Neigh time (%) = 0.0966545 (1.00458) -Comm time (%) = 4.10397 (42.6548) -Outpt time (%) = 0.137718 (1.43137) -Other time (%) = 4.29474 (44.6376) +Pair time (%) = 1.08202 (11.2697) +Neigh time (%) = 0.110134 (1.14709) +Comm time (%) = 3.93212 (40.9546) +Outpt time (%) = 0.141791 (1.47682) +Other time (%) = 4.33509 (45.1518) Nlocal: 250 ave 503 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/rigid/log.rigid.5Oct07.linux.1 b/examples/rigid/log.rigid.22Jan08.linux.1 similarity index 98% rename from examples/rigid/log.rigid.5Oct07.linux.1 rename to examples/rigid/log.rigid.22Jan08.linux.1 index 3ee5135acd..eb4f29459b 100644 --- a/examples/rigid/log.rigid.5Oct07.linux.1 +++ b/examples/rigid/log.rigid.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Simple rigid body system units lj @@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid timestep 0.0001 thermo 50 run 10000 -Memory usage per processor = 1.43563 Mbytes +Memory usage per processor = 1.62637 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press 9900 16738.489 -0.00024984585 0 5269.5242 11.395084 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.238152 on 1 procs for 10000 steps with 81 atoms +Loop time of 0.235085 on 1 procs for 10000 steps with 81 atoms -Pair time (%) = 0.0150669 (6.32658) -Neigh time (%) = 0.0412273 (17.3114) -Comm time (%) = 0.0171158 (7.18694) -Outpt time (%) = 0.0322838 (13.556) -Other time (%) = 0.132458 (55.6191) +Pair time (%) = 0.0157146 (6.68466) +Neigh time (%) = 0.0421674 (17.9371) +Comm time (%) = 0.0163469 (6.95363) +Outpt time (%) = 0.0261998 (11.1448) +Other time (%) = 0.134656 (57.2798) Nlocal: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/rigid/log.rigid.5Oct07.linux.4 b/examples/rigid/log.rigid.22Jan08.linux.4 similarity index 98% rename from examples/rigid/log.rigid.5Oct07.linux.4 rename to examples/rigid/log.rigid.22Jan08.linux.4 index 65bba82fbb..9a58b581ca 100644 --- a/examples/rigid/log.rigid.5Oct07.linux.4 +++ b/examples/rigid/log.rigid.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Simple rigid body system units lj @@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid timestep 0.0001 thermo 50 run 10000 -Memory usage per processor = 1.24703 Mbytes +Memory usage per processor = 1.59069 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press 9900 16738.489 -0.00024984583 0 5269.5242 11.395084 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 3.81069 on 4 procs for 10000 steps with 81 atoms +Loop time of 4.3193 on 4 procs for 10000 steps with 81 atoms -Pair time (%) = 0.0082444 (0.216349) -Neigh time (%) = 0.016715 (0.438635) -Comm time (%) = 2.8372 (74.4536) -Outpt time (%) = 0.140581 (3.68912) -Other time (%) = 0.807955 (21.2023) +Pair time (%) = 0.00839633 (0.194391) +Neigh time (%) = 0.0188292 (0.435933) +Comm time (%) = 3.17395 (73.4829) +Outpt time (%) = 0.168198 (3.89411) +Other time (%) = 0.949927 (21.9926) Nlocal: 20.25 ave 38 max 3 min Histogram: 1 0 1 0 0 0 1 0 0 1 diff --git a/examples/rigid/log.rigid.poems.5Oct07.linux.1 b/examples/rigid/log.rigid.poems.22Jan08.linux.1 similarity index 65% rename from examples/rigid/log.rigid.poems.5Oct07.linux.1 rename to examples/rigid/log.rigid.poems.22Jan08.linux.1 index 3229fce9e9..01b3247ed1 100644 --- a/examples/rigid/log.rigid.poems.5Oct07.linux.1 +++ b/examples/rigid/log.rigid.poems.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Simple rigid body system units lj @@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid timestep 0.0001 thermo 50 run 10000 -Memory usage per processor = 1.51254 Mbytes +Memory usage per processor = 1.70328 Mbytes Step Temp E_pair E_mol TotEng Press 0 217.7783 3430.3907 0 3466.6871 -2.7403788 50 13679.637 1404.2468 0 3684.1863 12.446066 @@ -206,101 +206,101 @@ Step Temp E_pair E_mol TotEng Press 5950 21562.393 87.966931 0 3681.6991 -7.0807503 6000 21737.026 58.960399 0 3681.798 0.35986633 6050 17665.146 736.87753 0 3681.0686 5.2353386 - 6100 21598.518 82.139113 0 3681.8921 -1.2295188 - 6150 18494 598.69844 0 3681.0318 -0.20557282 + 6100 21598.518 82.139112 0 3681.8921 -1.2295188 + 6150 18494 598.69844 0 3681.0318 -0.20557276 6200 21389.01 117.09447 0 3681.9295 -3.924552 - 6250 16832.48 875.20604 0 3680.6194 9.2758216 + 6250 16832.48 875.20604 0 3680.6194 9.2758218 6300 20843.101 207.89957 0 3681.7497 -19.64557 - 6350 21327.871 127.43497 0 3682.0802 4.7716137 - 6400 21608.557 80.648523 0 3682.0746 -4.5491081 - 6450 21032.73 176.63135 0 3682.0864 3.6489021 - 6500 20344.986 290.89434 0 3681.7254 9.8516518 - 6550 19678.627 402.78524 0 3682.5563 -1.8297703 - 6600 17295.165 800.41144 0 3682.9389 3.6350734 - 6650 20548.144 257.97867 0 3682.6693 -42.053008 - 6700 21960.005 22.70154 0 3682.7024 -0.95498082 - 6750 21729.937 61.095999 0 3682.7522 4.8631654 - 6800 18818.032 546.40725 0 3682.7459 21.542505 - 6850 21180.87 152.66415 0 3682.8092 0.94210334 - 6900 21017.834 180.10104 0 3683.0734 -4.8512427 - 6950 20249.327 308.22455 0 3683.1124 -2.697047 - 7000 16804.403 881.69219 0 3682.4261 1.8672814 - 7050 20279.657 302.98951 0 3682.9324 2.2881958 - 7100 21600.327 82.434325 0 3682.4888 -0.71488733 - 7150 16021.897 1012.606 0 3682.9221 56.583357 - 7200 21585.876 84.673045 0 3682.319 1.0609522 - 7250 21866.079 38.365393 0 3682.7118 -20.485438 - 7300 21718.522 62.96656 0 3682.7202 -15.804724 - 7350 18341.807 626.1345 0 3683.1024 -3.0449167 - 7400 17584.61 752.59621 0 3683.3646 -15.502055 - 7450 14531.787 1262.0109 0 3683.9753 21.248245 - 7500 15820.654 1048.125 0 3684.9007 25.17849 - 7550 17615.435 746.54205 0 3682.4478 39.804447 - 7600 19761.3 389.1266 0 3682.6767 9.5147819 - 7650 21454.416 107.12031 0 3682.8563 -9.9559239 - 7700 20197.058 316.83603 0 3683.0124 4.742474 - 7750 18807.044 548.13594 0 3682.6432 28.005474 - 7800 19142.369 492.54373 0 3682.9385 8.0093606 - 7850 20323.38 295.59155 0 3682.8216 -11.06537 - 7900 21545.556 92.010592 0 3682.9367 -20.340577 - 7950 19983.399 352.34443 0 3682.9109 -1.0225883 - 8000 18596.322 582.97129 0 3682.3583 -9.2255788 - 8050 20071.141 337.84552 0 3683.0357 -22.138623 - 8100 19430.684 444.54545 0 3682.9929 6.6236217 - 8150 20966.595 188.10226 0 3682.5347 0.45037469 - 8200 17353.785 789.82642 0 3682.124 -5.4857745 - 8250 20790.41 218.01546 0 3683.0838 -3.401976 - 8300 19579.367 419.49834 0 3682.7262 -5.6214778 - 8350 21231.377 144.24913 0 3682.812 -2.4552635 - 8400 20994.314 183.90301 0 3682.9554 0.095071995 - 8450 17006.14 848.95454 0 3683.3113 13.762064 - 8500 20588.71 251.32651 0 3682.7781 6.2169302 - 8550 17119.312 829.02788 0 3682.2466 21.594764 - 8600 19955.648 356.49634 0 3682.4377 -4.2906986 - 8650 20064.555 338.86026 0 3682.9528 2.4418342 - 8700 21815.373 47.176006 0 3683.0715 -10.65532 - 8750 19573.166 420.69112 0 3682.8854 -11.86288 - 8800 19075.224 503.94623 0 3683.1503 -2.9075047 - 8850 19983.103 352.29079 0 3682.808 -6.5233901 - 8900 21628.756 78.40147 0 3683.1941 -23.213756 - 8950 20768.076 221.96991 0 3683.3158 -12.848999 - 9000 18769.52 554.95281 0 3683.2062 -1.2516853 - 9050 20418.925 279.70082 0 3682.8549 15.795059 - 9100 21235.492 144.16577 0 3683.4144 -2.8745449 - 9150 20308.163 298.5357 0 3683.2296 10.175426 - 9200 20488.93 268.90566 0 3683.7273 2.9744326 - 9250 17939.75 693.95577 0 3683.914 12.605468 - 9300 19961.431 356.63888 0 3683.544 1.1526025 - 9350 20418.7 281.34639 0 3684.4631 3.5224017 - 9400 21756.794 58.517344 0 3684.6496 -1.2543867 - 9450 20929.831 196.58312 0 3684.8883 0.61816446 - 9500 21842.678 44.698866 0 3685.1452 0.23812689 - 9550 21396.395 119.31226 0 3685.3781 2.9019136 - 9600 21695.084 69.592359 0 3685.4397 0.68235849 - 9650 19127.666 497.51185 0 3685.4562 23.414175 - 9700 21230.062 147.665 0 3686.0087 -12.323134 - 9750 20439.098 279.59746 0 3686.1138 -11.130897 - 9800 21259.664 142.88258 0 3686.16 -4.3304364 - 9850 19603.642 418.95384 0 3686.2275 -13.94962 - 9900 17158.838 827.02756 0 3686.8339 -20.351863 - 9950 18889.705 537.16225 0 3685.4464 4.9756305 - 10000 19780.534 387.817 0 3684.5727 -8.8256708 -Loop time of 7.28886 on 1 procs for 10000 steps with 81 atoms + 6350 21327.871 127.43496 0 3682.0802 4.7716132 + 6400 21608.557 80.648525 0 3682.0746 -4.5491082 + 6450 21032.73 176.63135 0 3682.0864 3.6489024 + 6500 20344.987 290.8943 0 3681.7254 9.8516499 + 6550 19678.626 402.78527 0 3682.5563 -1.8297694 + 6600 17295.165 800.41146 0 3682.9389 3.6350738 + 6650 20548.144 257.97873 0 3682.6693 -42.05301 + 6700 21960.005 22.701541 0 3682.7024 -0.95498029 + 6750 21729.937 61.096002 0 3682.7522 4.8631652 + 6800 18818.035 546.40671 0 3682.7459 21.54246 + 6850 21180.871 152.66411 0 3682.8092 0.94209582 + 6900 21017.832 180.10147 0 3683.0734 -4.8512515 + 6950 20249.329 308.2243 0 3683.1124 -2.6970441 + 7000 16804.378 881.69654 0 3682.4261 1.8674304 + 7050 20279.639 302.9926 0 3682.9324 2.2882089 + 7100 21600.318 82.43581 0 3682.4888 -0.71486428 + 7150 16021.959 1012.5955 0 3682.9219 56.58285 + 7200 21585.896 84.669721 0 3682.319 1.060683 + 7250 21866.085 38.36431 0 3682.7118 -20.485419 + 7300 21718.518 62.967065 0 3682.7201 -15.805437 + 7350 18342.257 626.05933 0 3683.1022 -3.043995 + 7400 17585.563 752.4367 0 3683.3638 -15.498606 + 7450 14528.846 1262.5094 0 3683.9838 21.254966 + 7500 15820.666 1048.1264 0 3684.904 25.125876 + 7550 17630.095 744.07477 0 3682.4239 39.589015 + 7600 19755.97 390.01252 0 3682.6742 9.5527462 + 7650 21458.765 106.39492 0 3682.8557 -9.936815 + 7700 20195.194 317.14575 0 3683.0115 4.7293356 + 7750 18732.191 560.63272 0 3682.6646 29.587235 + 7800 19116.166 496.9194 0 3682.9471 8.01901 + 7850 20280.124 302.81132 0 3682.8321 -11.043326 + 7900 21584.811 85.465061 0 3682.9335 -20.236362 + 7950 19984.439 352.33839 0 3683.0782 -1.5496264 + 8000 18125.139 661.57474 0 3682.4312 -4.8267022 + 8050 19855.454 373.83997 0 3683.0824 -22.955733 + 8100 20400.376 282.70579 0 3682.7684 2.0217495 + 8150 20845.356 208.15672 0 3682.3827 -4.1597311 + 8200 20205.92 314.8131 0 3682.4664 -5.9347186 + 8250 18738.9 560.91355 0 3684.0635 2.0453533 + 8300 18607.944 580.69362 0 3682.0176 8.2163881 + 8350 16196.778 985.05148 0 3684.5144 8.3636546 + 8400 17585.741 752.82214 0 3683.779 -19.614442 + 8450 19511.86 430.32203 0 3682.2986 5.0608865 + 8500 20344.705 291.77489 0 3682.559 8.8918697 + 8550 19569.705 421.04089 0 3682.6585 8.4785194 + 8600 20289.223 300.95145 0 3682.4886 -3.9742259 + 8650 20379.787 286.55509 0 3683.1863 2.4827334 + 8700 21154.115 157.61851 0 3683.3043 -16.912866 + 8750 21472.217 104.41783 0 3683.1206 -21.300046 + 8800 21760.162 55.671759 0 3682.3654 -0.75786283 + 8850 20692.844 232.77873 0 3681.5861 6.3078965 + 8900 20153.783 322.18497 0 3681.1488 8.7099041 + 8950 19227.235 476.49095 0 3681.0302 7.8953617 + 9000 20017.406 344.69787 0 3680.9322 4.6812502 + 9050 21920.802 27.552335 0 3681.0194 -10.804625 + 9100 15935.584 1026.2618 0 3682.1926 22.793783 + 9150 21442.198 106.89206 0 3680.5917 -11.609027 + 9200 19035.95 507.80063 0 3680.459 -4.9227937 + 9250 20697.672 230.59419 0 3680.2062 -15.921697 + 9300 19859.816 369.18531 0 3679.1546 13.040337 + 9350 21181.669 149.7683 0 3680.0465 -15.76144 + 9400 20944.752 188.76152 0 3679.5535 -2.2751162 + 9450 20241.642 305.75441 0 3679.3615 4.6023616 + 9500 17745.73 721.6338 0 3679.2554 5.0753949 + 9550 18246.781 638.2829 0 3679.413 1.0522421 + 9600 20638.149 239.65443 0 3679.3459 4.3928288 + 9650 18215.957 643.21932 0 3679.2121 24.221766 + 9700 20328.363 290.95626 0 3679.0168 -0.15311046 + 9750 20900.251 195.40818 0 3678.7834 -7.254656 + 9800 20740.739 221.81279 0 3678.6027 -0.25607258 + 9850 21538.915 88.737884 0 3678.5571 1.9528485 + 9900 19690.077 396.95803 0 3678.6375 1.6169288 + 9950 20574.352 249.26902 0 3678.3277 5.9594646 + 10000 20861.51 201.85286 0 3678.7712 -0.64028741 +Loop time of 7.25136 on 1 procs for 10000 steps with 81 atoms -Pair time (%) = 0.286603 (3.93207) -Neigh time (%) = 0.125768 (1.72548) -Comm time (%) = 0.0176864 (0.242649) -Outpt time (%) = 0.0288253 (0.39547) -Other time (%) = 6.82998 (93.7043) +Pair time (%) = 0.280846 (3.87301) +Neigh time (%) = 0.125411 (1.72948) +Comm time (%) = 0.0173204 (0.238857) +Outpt time (%) = 0.0274284 (0.378252) +Other time (%) = 6.80035 (93.7804) Nlocal: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 64 ave 64 max 64 min +Nghost: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1018 ave 1018 max 1018 min +Neighs: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 1018 -Ave neighs/atom = 12.5679 -Neighbor list builds = 990 -Dangerous builds = 920 +Total # of neighbors = 1038 +Ave neighs/atom = 12.8148 +Neighbor list builds = 991 +Dangerous builds = 926 diff --git a/examples/rigid/log.rigid.poems.5Oct07.linux.4 b/examples/rigid/log.rigid.poems.22Jan08.linux.4 similarity index 72% rename from examples/rigid/log.rigid.poems.5Oct07.linux.4 rename to examples/rigid/log.rigid.poems.22Jan08.linux.4 index ad6be3a646..f13e851ebb 100644 --- a/examples/rigid/log.rigid.poems.5Oct07.linux.4 +++ b/examples/rigid/log.rigid.poems.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # Simple rigid body system units lj @@ -82,7 +82,7 @@ dump 1 all atom 50 dump.rigid timestep 0.0001 thermo 50 run 10000 -Memory usage per processor = 1.32349 Mbytes +Memory usage per processor = 1.66715 Mbytes Step Temp E_pair E_mol TotEng Press 0 217.7783 3430.3907 0 3466.6871 -2.7403788 50 13679.637 1404.2468 0 3684.1863 12.446066 @@ -221,86 +221,86 @@ Step Temp E_pair E_mol TotEng Press 6700 20048.902 344.57156 0 3686.0552 5.4710406 6750 19514.781 433.21286 0 3685.6764 -2.1603719 6800 16180.331 990.63515 0 3687.357 39.735611 - 6850 19840.599 379.89398 0 3686.6604 2.2347727 - 6900 19953.112 361.20748 0 3686.7261 -0.46915332 + 6850 19840.599 379.89398 0 3686.6604 2.2347728 + 6900 19953.112 361.20748 0 3686.7261 -0.46915334 6950 19137.537 497.33803 0 3686.9276 -1.4982013 - 7000 20429.395 281.81168 0 3686.7108 3.4039584 - 7050 20467.147 275.61561 0 3686.8067 2.9208488 - 7100 19080.701 505.64775 0 3685.7645 12.174506 - 7150 18840.308 545.83722 0 3685.8886 -6.6402162 + 7000 20429.395 281.81167 0 3686.7108 3.4039582 + 7050 20467.147 275.61561 0 3686.8067 2.9208489 + 7100 19080.701 505.64774 0 3685.7645 12.174506 + 7150 18840.308 545.83721 0 3685.8886 -6.6402164 7200 21125.322 165.63742 0 3686.5244 -12.447263 - 7250 21920.551 33.452669 0 3686.8779 -10.072615 - 7300 21189.411 155.39428 0 3686.9628 -4.867636 - 7350 21124.285 166.49632 0 3687.2104 4.2436658 - 7400 20355.482 294.78502 0 3687.3653 4.6061237 - 7450 21093.692 171.68559 0 3687.301 6.0558886 - 7500 20270.87 308.63454 0 3687.1128 6.2719558 - 7550 19433.605 448.40614 0 3687.3404 -5.6016336 - 7600 20240.235 312.79213 0 3686.1647 -3.0011634 - 7650 19792.15 387.11218 0 3685.8039 -10.580568 - 7700 14157.397 1328.0944 0 3687.6605 32.611302 - 7750 17338.66 796.45586 0 3686.2326 0.86218444 - 7800 19338.869 460.76713 0 3683.912 -1.4462852 - 7850 16029.154 1015.1258 0 3686.6516 14.035556 - 7900 19626.602 415.68252 0 3686.7829 20.7258 - 7950 18138.796 663.47543 0 3686.608 -32.528083 - 8000 19002.116 521.00339 0 3688.0227 -28.12064 - 8050 18003.774 686.40425 0 3687.0332 4.743552 - 8100 18532.39 598.44513 0 3687.1769 9.0148457 - 8150 20314.631 301.43397 0 3687.2057 2.0305154 - 8200 20154.535 328.67356 0 3687.7628 -8.074052 - 8250 19886.764 372.84138 0 3687.3021 -13.298326 - 8300 21173.923 158.5106 0 3687.4978 -9.5518251 - 8350 20445.101 280.17375 0 3687.6906 -2.3370914 - 8400 18222.748 650.77372 0 3687.8984 20.90977 - 8450 21253.237 145.53122 0 3687.7374 0.35292148 - 8500 21842.717 47.582861 0 3688.0357 -20.238334 - 8550 21685.26 73.781781 0 3687.9918 -9.2796899 - 8600 19345.855 462.76597 0 3687.0751 -0.58665986 - 8650 21316.163 135.13667 0 3687.8306 -1.6957573 - 8700 21369.058 126.57065 0 3688.0802 -10.860311 - 8750 19781.049 391.32282 0 3688.1644 3.1612253 - 8800 21385.108 124.02099 0 3688.2056 -3.4873264 - 8850 19278.553 475.13162 0 3688.2238 0.81910384 - 8900 17369.506 793.84236 0 3688.7601 -40.628244 - 8950 16094.196 1006.0117 0 3688.3778 2.0629743 - 9000 20521.147 267.79738 0 3687.9885 -3.6336176 - 9050 20788.601 223.45804 0 3688.2248 -4.2888103 - 9100 17617.296 751.88551 0 3688.1015 19.580811 - 9150 18662.735 578.262 0 3688.7178 4.4307687 - 9200 21376.859 125.565 0 3688.3748 -4.9060456 - 9250 20291.289 305.94782 0 3687.8293 2.2695943 - 9300 19652.933 412.35425 0 3687.8431 -11.173517 - 9350 21711.377 69.686312 0 3688.2492 -0.89185439 - 9400 20721.11 234.3196 0 3687.838 -5.0034652 - 9450 19869.461 376.50024 0 3688.0771 -4.0484674 - 9500 20778.093 224.82968 0 3687.8453 -9.3419141 - 9550 19349.521 463.49677 0 3688.4169 7.2821763 - 9600 19950.596 363.37558 0 3688.4749 4.4951051 - 9650 17950.344 696.57233 0 3688.2963 -2.1058784 - 9700 19303.443 470.20976 0 3687.4503 7.3745293 - 9750 19575.95 425.60491 0 3688.2633 4.6587833 - 9800 20232.638 316.28985 0 3688.3962 -6.8119778 - 9850 18315.685 626.61681 0 3679.2309 44.209006 - 9900 18696.301 573.87582 0 3689.926 -13.107664 - 9950 16210.946 987.6856 0 3689.51 7.8659726 - 10000 18868.537 545.24307 0 3689.9992 -11.496391 -Loop time of 11.3242 on 4 procs for 10000 steps with 81 atoms + 7250 21920.551 33.452671 0 3686.8779 -10.072614 + 7300 21189.411 155.39429 0 3686.9628 -4.8676358 + 7350 21124.285 166.49631 0 3687.2104 4.2436664 + 7400 20355.482 294.78497 0 3687.3653 4.6061221 + 7450 21093.692 171.68559 0 3687.301 6.0558915 + 7500 20270.87 308.63445 0 3687.1128 6.2719486 + 7550 19433.602 448.40677 0 3687.3404 -5.6016357 + 7600 20240.238 312.79173 0 3686.1647 -3.0011467 + 7650 19792.109 387.119 0 3685.8039 -10.580457 + 7700 14157.419 1328.0907 0 3687.6605 32.611071 + 7750 17338.754 796.44034 0 3686.2326 0.86175706 + 7800 19338.946 460.75469 0 3683.9123 -1.447495 + 7850 16030.091 1014.9705 0 3686.6524 14.019933 + 7900 19628.33 415.39423 0 3686.7825 20.701791 + 7950 18150.717 661.47911 0 3686.5986 -32.476748 + 8000 19007.599 520.08749 0 3688.0206 -28.168071 + 8050 17980.675 690.25759 0 3687.0368 4.4511504 + 8100 17755.592 727.97864 0 3687.244 14.484039 + 8150 19719.036 401.12252 0 3687.6285 10.139703 + 8200 20206.271 319.78443 0 3687.4963 2.6525333 + 8250 19142.437 497.06826 0 3687.4744 -6.9317419 + 8300 20331.241 299.00742 0 3687.5477 -0.95816396 + 8350 20774.563 225.32684 0 3687.754 4.8719815 + 8400 19985.962 356.99081 0 3687.9846 4.8325753 + 8450 20275.354 308.64721 0 3687.8729 -7.8397818 + 8500 21079.156 174.56708 0 3687.7598 -13.823972 + 8550 20709.01 236.36299 0 3687.8647 0.40092021 + 8600 19170.162 492.90906 0 3687.9361 -11.472935 + 8650 21372.968 125.61953 0 3687.7809 -10.410552 + 8700 18221.303 651.84494 0 3688.7287 8.2187226 + 8750 20642.357 247.40387 0 3687.7968 0.7210003 + 8800 16335.403 966.18976 0 3688.757 39.333007 + 8850 19371.075 459.85041 0 3688.3628 -3.8523819 + 8900 17301.339 805.68567 0 3689.2422 28.65235 + 8950 20681.779 241.47417 0 3688.4373 -4.118774 + 9000 20254.54 312.02857 0 3687.7852 -12.844695 + 9050 20345.188 297.61274 0 3688.4773 6.0688854 + 9100 21395.82 122.55534 0 3688.5253 -2.9714765 + 9150 20547.045 264.03422 0 3688.5417 7.9840299 + 9200 20458.955 278.89113 0 3688.717 -7.3675154 + 9250 21553.459 96.718566 0 3688.9617 -16.511845 + 9300 21791.079 57.139424 0 3688.9859 -9.7252419 + 9350 18105.817 667.20174 0 3684.8379 8.34612 + 9400 20716.075 235.60875 0 3688.2879 -3.6694637 + 9450 17323.793 800.75759 0 3688.0564 23.727483 + 9500 21699.072 71.60915 0 3688.1212 -20.010116 + 9550 20623.869 250.24107 0 3687.5526 -16.868229 + 9600 20926.325 199.40734 0 3687.1282 -7.6363545 + 9650 17859.603 709.98104 0 3686.5816 36.736527 + 9700 20198.022 319.33287 0 3685.6698 6.8254744 + 9750 20153.898 325.80574 0 3684.7887 -1.3328209 + 9800 17873.089 707.74921 0 3686.5973 45.940695 + 9850 20133.06 330.29907 0 3685.809 -10.579343 + 9900 20831.124 213.97543 0 3685.8294 -23.250883 + 9950 20257.767 308.71666 0 3685.0111 -9.1959081 + 10000 21123.35 164.53453 0 3685.0929 2.4217121 +Loop time of 11.8231 on 4 procs for 10000 steps with 81 atoms -Pair time (%) = 0.0832282 (0.734958) -Neigh time (%) = 0.0384688 (0.339704) -Comm time (%) = 3.25837 (28.7735) -Outpt time (%) = 0.143103 (1.26369) -Other time (%) = 7.80104 (68.8881) +Pair time (%) = 0.0847651 (0.716943) +Neigh time (%) = 0.0420694 (0.355823) +Comm time (%) = 3.50799 (29.6706) +Outpt time (%) = 0.162343 (1.3731) +Other time (%) = 8.02595 (67.8835) -Nlocal: 20.25 ave 81 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 51.25 ave 90 max 18 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 316.5 ave 1266 max 0 min +Nlocal: 20.25 ave 72 max 0 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 26.75 ave 67 max 1 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 211.75 ave 845 max 0 min Histogram: 3 0 0 0 0 0 0 0 0 1 -Total # of neighbors = 1266 -Ave neighs/atom = 15.6296 -Neighbor list builds = 988 -Dangerous builds = 901 +Total # of neighbors = 847 +Ave neighs/atom = 10.4568 +Neighbor list builds = 990 +Dangerous builds = 919 diff --git a/examples/rigid/log.rigid.poems2.22Jan08.linux.1 b/examples/rigid/log.rigid.poems2.22Jan08.linux.1 new file mode 100644 index 0000000000..48f01e7faa --- /dev/null +++ b/examples/rigid/log.rigid.poems2.22Jan08.linux.1 @@ -0,0 +1,307 @@ +LAMMPS (22 Jan 2008) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 2.04938 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444672 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47584 0 3765.6103 -17.923459 + 1500 19223.688 204.15171 0 3764.0939 -1.6134537 + 1550 18147.996 404.12676 0 3764.8668 8.4194772 + 1600 18615.043 317.42465 0 3764.6548 -2.3288964 + 1650 20120.654 38.887931 0 3764.935 -8.7620234 + 1700 19450.906 162.98288 0 3765.0025 2.3254699 + 1750 19374.633 177.3795 0 3765.2744 8.9328779 + 1800 19424.403 167.93973 0 3765.0514 0.081235304 + 1850 17936.331 442.82718 0 3764.3699 6.6008391 + 1900 19982.596 64.40603 0 3764.8868 -2.9530194 + 1950 16215.981 761.88879 0 3764.8481 13.994088 + 2000 18584.381 322.128 0 3763.68 7.1655135 + 2050 20107.966 41.025597 0 3764.723 -0.31094122 + 2100 20002.35 60.589881 0 3764.7288 -6.7919416 + 2150 16949.562 626.63321 0 3765.441 3.5096306 + 2200 20010.952 58.808561 0 3764.5403 -10.86228 + 2250 18982.725 247.00987 0 3762.3292 -0.53791914 + 2300 18401.372 354.86612 0 3762.5275 1.0918754 + 2350 19390.489 172.94794 0 3763.7793 -3.3526861 + 2400 16081.953 786.17478 0 3764.3143 -16.196885 + 2450 18870.833 268.6722 0 3763.2708 11.190569 + 2500 19687.509 117.72716 0 3763.5621 4.3895758 + 2550 18872.588 268.46009 0 3763.3837 -5.65615 + 2600 17016.358 612.26248 0 3763.4398 6.3212358 + 2650 18770.003 287.95778 0 3763.8843 2.3918934 + 2700 19736.664 108.26363 0 3763.2014 -0.29985725 + 2750 19503.072 151.75954 0 3763.4396 -1.6107925 + 2800 18406.518 353.53932 0 3762.1537 21.011955 + 2850 18588.513 320.69227 0 3763.0095 3.8268039 + 2900 20117.999 37.673729 0 3763.2291 0.3860655 + 2950 15648.583 864.90426 0 3762.79 14.652139 + 3000 18110.003 409.12743 0 3762.8316 7.3046684 + 3050 18963.762 251.51142 0 3763.3192 8.8730034 + 3100 19360.233 177.87688 0 3763.1052 -3.0033938 + 3150 19397.488 171.24407 0 3763.3715 -8.1894526 + 3200 19861.487 85.443126 0 3763.4963 -7.9892279 + 3250 18129.617 406.07108 0 3763.4075 6.2227523 + 3300 18459.736 345.12838 0 3763.5981 -0.88498697 + 3350 18418.177 352.87007 0 3763.6435 5.1465625 + 3400 18198.837 393.573 0 3763.7281 17.906813 + 3450 19394.696 171.91336 0 3763.5237 2.3061791 + 3500 17989.508 431.57014 0 3762.9605 4.7721744 + 3550 19839.796 89.461378 0 3763.4977 0.7558346 + 3600 16651.367 679.91968 0 3763.5062 2.5921986 + 3650 19640.802 126.3709 0 3763.5565 3.8008774 + 3700 18760.791 289.23461 0 3763.4552 -0.23238761 + 3750 18422.908 351.84447 0 3763.494 -5.7068362 + 3800 19064.373 232.62149 0 3763.0609 1.9157181 + 3850 20028.174 54.865473 0 3763.7867 -2.0675059 + 3900 18363.88 363.15521 0 3763.8738 -0.83495509 + 3950 19144.012 218.22273 0 3763.4102 1.2543164 + 4000 17659.248 492.75853 0 3762.9896 12.60409 + 4050 19998.728 60.090184 0 3763.5584 0.64359974 + 4100 19023.135 240.33019 0 3763.133 -2.6947304 + 4150 18396.797 356.71902 0 3763.5332 15.109139 + 4200 18315.833 371.47968 0 3763.3006 -13.756621 + 4250 18854.397 272.12483 0 3763.6798 8.1077459 + 4300 18978.728 248.78988 0 3763.3692 -3.3208462 + 4350 18786.658 284.24444 0 3763.2551 -1.7398125 + 4400 18820.575 278.09291 0 3763.3846 6.4475568 + 4450 19690.377 117.11929 0 3763.4855 4.012577 + 4500 14617.737 1056.5845 0 3763.5729 7.0245567 + 4550 18625.243 314.21779 0 3763.3369 4.0564911 + 4600 19360.387 178.72404 0 3763.9809 0.33263149 + 4650 19620.797 130.21216 0 3763.693 -5.4726773 + 4700 19197.021 208.91339 0 3763.9173 -1.8042436 + 4750 19411.985 169.01841 0 3763.8304 -10.694251 + 4800 19056.192 234.93386 0 3763.8583 -2.7041261 + 4850 19709.453 113.94779 0 3763.8465 1.8599983 + 4900 19362.257 178.19337 0 3763.7966 5.1912208 + 4950 18337.767 368.49428 0 3764.377 18.140067 + 5000 19888.24 81.111906 0 3764.1194 2.5600957 + 5050 19611.529 132.35796 0 3764.1227 -3.3822641 + 5100 19566.081 140.69528 0 3764.0437 1.2449896 + 5150 19532.854 146.74524 0 3763.9404 3.8524377 + 5200 19373.811 176.3264 0 3764.0692 -4.3051482 + 5250 19698.182 116.23114 0 3764.0427 -5.0585702 + 5300 18474.212 342.91742 0 3764.0679 -1.6019006 + 5350 19635.571 127.66714 0 3763.884 3.7584612 + 5400 18607.657 318.08369 0 3763.9462 10.762902 + 5450 19588.259 136.49518 0 3763.9505 6.1172117 + 5500 19765.157 103.83083 0 3764.045 0.36918158 + 5550 18217.985 390.52967 0 3764.2305 18.816738 + 5600 19679.936 119.65589 0 3764.0885 1.7284717 + 5650 18768.785 288.29767 0 3763.9986 -1.7550105 + 5700 18474.924 342.54508 0 3763.8273 -0.47116767 + 5750 19654.098 123.76064 0 3763.4084 2.9224335 + 5800 19969.149 65.437823 0 3763.4283 1.5579018 + 5850 19197.889 208.36188 0 3763.5265 10.018565 + 5900 19069.242 232.23165 0 3763.5727 -2.3495992 + 5950 19171.042 213.33502 0 3763.5281 4.3208294 + 6000 19631.089 128.17938 0 3763.5662 5.1040226 + 6050 17777.019 470.94145 0 3762.9819 3.2383249 + 6100 19181.825 211.41374 0 3763.6035 3.2259341 + 6150 20185.733 25.759429 0 3763.8581 -4.4522835 + 6200 19874.491 83.403238 0 3763.8645 -8.6039321 + 6250 19768.708 102.9028 0 3763.7747 -8.5795285 + 6300 18936.55 256.8797 0 3763.6482 0.20667479 + 6350 19346.44 180.9489 0 3763.6229 7.6373366 + 6400 19167.283 214.16073 0 3763.6576 5.4329755 + 6450 19757 104.94544 0 3763.6491 1.9851548 + 6500 19641.69 126.44473 0 3763.7947 1.2730006 + 6550 18916.37 260.97919 0 3764.0107 1.6515332 + 6600 19431.157 165.31798 0 3763.6804 -7.8268121 + 6650 17535.67 516.82965 0 3764.176 7.7374819 + 6700 18820.205 278.4336 0 3763.6568 -11.297168 + 6750 19400.73 170.37067 0 3763.0984 0.79131515 + 6800 18455.468 345.88629 0 3763.5655 12.188053 + 6850 17800.169 467.12041 0 3763.448 12.916841 + 6900 18726.929 295.65024 0 3763.6 1.6289629 + 6950 19271.689 194.65896 0 3763.4902 -4.083701 + 7000 17981.935 433.45886 0 3763.4468 -6.3945803 + 7050 18276.81 378.6811 0 3763.2756 12.872885 + 7100 17861.241 455.74244 0 3763.3797 8.4221303 + 7150 20051.69 49.967954 0 3763.2438 -2.5498008 + 7200 19240.155 200.06954 0 3763.0612 11.392096 + 7250 19496.154 152.73815 0 3763.137 -0.040582106 + 7300 19647.869 124.5004 0 3762.9946 0.23514871 + 7350 19246.833 198.85412 0 3763.0825 -0.73645767 + 7400 19225.995 202.68281 0 3763.0522 3.0455791 + 7450 18020.098 426.17136 0 3763.2266 -6.5226863 + 7500 19214.283 204.97935 0 3763.1798 -0.2919171 + 7550 19705.287 114.13715 0 3763.2643 7.041629 + 7600 19178.956 211.59688 0 3763.2554 7.831605 + 7650 20037.443 52.751944 0 3763.3896 -0.77979354 + 7700 20016.2 56.704511 0 3763.4082 -1.8856173 + 7750 18697.512 300.96503 0 3763.4672 -5.3462105 + 7800 19937.068 71.362135 0 3763.4118 -0.91252014 + 7850 20102.546 40.714553 0 3763.4083 -3.1972795 + 7900 19480.106 155.99043 0 3763.4174 11.035723 + 7950 19885.239 80.923563 0 3763.3753 3.2874193 + 8000 19624.804 129.16452 0 3763.3874 -1.1516066 + 8050 19803.792 96.006636 0 3763.3755 1.9821101 + 8100 20011.845 57.495451 0 3763.3927 1.2382066 + 8150 19200.484 207.59204 0 3763.2373 6.0568259 + 8200 19827.269 91.624126 0 3763.3407 1.9883126 + 8250 19842.958 88.703224 0 3763.3251 -4.5756698 + 8300 18873.776 268.18104 0 3763.3247 -3.7359417 + 8350 19486.037 154.68335 0 3763.2087 0.8929882 + 8400 19934.053 71.48369 0 3762.975 0.08234901 + 8450 19683.678 117.78109 0 3762.9067 -11.54709 + 8500 18499.903 337.24598 0 3763.1539 -3.5045806 + 8550 19753.252 104.83934 0 3762.849 5.8791033 + 8600 20095.096 41.775811 0 3763.0899 -2.0563082 + 8650 19876.199 82.371224 0 3763.1489 -2.4348814 + 8700 15533.887 886.73227 0 3763.378 -6.6646724 + 8750 17890.913 450.07003 0 3763.202 9.4926975 + 8800 18705.916 298.95593 0 3763.0144 2.1309021 + 8850 19505.191 150.78385 0 3762.8563 3.9049146 + 8900 17389.794 540.29795 0 3760.6302 10.005241 + 8950 18715.055 297.10888 0 3762.8597 4.8803289 + 9000 19744.23 106.46616 0 3762.805 0.10287172 + 9050 19838.109 89.008308 0 3762.7321 -4.7062413 + 9100 17764.056 473.0557 0 3762.6957 3.8896676 + 9150 17181.335 580.10083 0 3761.8295 11.628818 + 9200 19223.407 202.50436 0 3762.3945 0.1590941 + 9250 15947.899 808.02603 0 3761.3407 12.151805 + 9300 19300.071 188.02038 0 3762.1075 -0.37927009 + 9350 18285.048 375.69389 0 3761.8139 -1.4254912 + 9400 19384.709 172.87653 0 3762.6374 0.95001481 + 9450 16817.179 648.70645 0 3762.9988 -1.3207316 + 9500 18964.068 250.55459 0 3762.419 1.6533798 + 9550 19754.429 103.95948 0 3762.1871 -4.5609305 + 9600 19811.139 93.102298 0 3761.8317 3.7563831 + 9650 19152.708 215.04016 0 3761.838 12.440802 + 9700 19963.416 65.083015 0 3762.0119 -3.0218611 + 9750 19895.404 77.764801 0 3762.0988 -5.3121454 + 9800 19008.238 242.21067 0 3762.2548 -3.8985859 + 9850 19681.717 117.48371 0 3762.2461 -4.3300452 + 9900 19741.039 106.38351 0 3762.1314 -0.15155351 + 9950 17199.878 577.88679 0 3763.0494 13.40024 + 10000 18985.433 246.5308 0 3762.3518 0.62625708 +Loop time of 7.54982 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.212344 (2.81257) +Neigh time (%) = 0.0943768 (1.25005) +Comm time (%) = 0.0214007 (0.283459) +Outpt time (%) = 0.0292683 (0.387668) +Other time (%) = 7.19243 (95.2663) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 64 ave 64 max 64 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 621 ave 621 max 621 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 621 +Ave neighs/atom = 7.66667 +Neighbor list builds = 995 +Dangerous builds = 967 diff --git a/examples/rigid/log.rigid.poems2.22Jan08.linux.4 b/examples/rigid/log.rigid.poems2.22Jan08.linux.4 new file mode 100644 index 0000000000..daa75fa21b --- /dev/null +++ b/examples/rigid/log.rigid.poems2.22Jan08.linux.4 @@ -0,0 +1,307 @@ +LAMMPS (22 Jan 2008) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 +dump 1 all atom 50 dump.rigid + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 2.01123 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444671 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47584 0 3765.6103 -17.923459 + 1500 19223.688 204.15173 0 3764.0939 -1.6134533 + 1550 18147.996 404.12676 0 3764.8668 8.4194777 + 1600 18615.043 317.42467 0 3764.6548 -2.3288946 + 1650 20120.654 38.887921 0 3764.935 -8.762026 + 1700 19450.907 162.98278 0 3765.0025 2.3254718 + 1750 19374.632 177.37959 0 3765.2744 8.9328776 + 1800 19424.403 167.93969 0 3765.0514 0.081232329 + 1850 17936.282 442.8362 0 3764.3699 6.6009729 + 1900 19982.596 64.40613 0 3764.8868 -2.9529967 + 1950 16215.904 761.90316 0 3764.8484 13.994458 + 2000 18584.405 322.1235 0 3763.68 7.165446 + 2050 20107.966 41.025691 0 3764.723 -0.3109207 + 2100 20002.34 60.591745 0 3764.7288 -6.7919639 + 2150 16949.68 626.61132 0 3765.441 3.5092215 + 2200 20010.952 58.808395 0 3764.5403 -10.862215 + 2250 18982.727 247.0094 0 3762.3292 -0.53801024 + 2300 18401.329 354.87401 0 3762.5275 1.0919825 + 2350 19390.509 172.94434 0 3763.7793 -3.3525766 + 2400 16081.279 786.29986 0 3764.3144 -16.198999 + 2450 18870.586 268.71771 0 3763.2706 11.19479 + 2500 19687.968 117.64184 0 3763.5619 4.3854981 + 2550 18871.552 268.652 0 3763.3839 -5.6598123 + 2600 17018.095 611.94054 0 3763.4396 6.3151274 + 2650 18759.886 289.83493 0 3763.8878 2.4039285 + 2700 19740.164 107.62639 0 3763.2122 -0.31805782 + 2750 19516.266 149.31294 0 3763.4362 -1.6224242 + 2800 18358.662 362.49198 0 3762.2443 21.770839 + 2850 18467.52 343.09706 0 3763.0082 4.3423041 + 2900 20135.574 34.417701 0 3763.2277 0.85884412 + 2950 15515.162 889.21195 0 3762.3902 14.080582 + 3000 17723.38 481.44112 0 3763.5486 14.722181 + 3050 18381.135 359.45826 0 3763.3721 9.9835573 + 3100 18332.511 367.78446 0 3762.694 -7.3886751 + 3150 18614.425 316.10349 0 3763.2192 -7.7456785 + 3200 19729.937 109.55581 0 3763.2478 -7.7288745 + 3250 19571.827 138.77846 0 3763.1909 5.3260619 + 3300 19186.832 210.15314 0 3763.2701 7.0964224 + 3350 19051.087 235.32511 0 3763.3042 7.0039981 + 3400 17984.109 432.92549 0 3763.316 19.525696 + 3450 19816.122 93.46903 0 3763.1212 0.93406363 + 3500 16116.959 778.80017 0 3763.4223 -16.393122 + 3550 18360.763 362.74217 0 3762.8834 -1.6392609 + 3600 17932.893 442.36815 0 3763.2742 -4.5284033 + 3650 19361.757 177.48543 0 3762.996 2.9534892 + 3700 16171.988 768.78945 0 3763.6021 13.745857 + 3750 20139.429 33.883266 0 3763.4072 -3.2396898 + 3800 18827.574 276.59438 0 3763.1822 2.0190596 + 3850 19014.653 242.23251 0 3763.4646 2.3020369 + 3900 19035.411 238.45939 0 3763.5355 4.6373723 + 3950 19853.791 86.8932 0 3763.5212 4.0194756 + 4000 17410.265 538.42567 0 3762.5488 17.95381 + 4050 18206.278 391.36957 0 3762.9025 -13.769983 + 4100 18808.965 279.8479 0 3762.9896 6.0082648 + 4150 19232.014 202.09792 0 3763.582 -10.281477 + 4200 18792.127 283.21841 0 3763.242 -10.635301 + 4250 19145.491 217.48336 0 3762.9447 2.1471563 + 4300 19664.887 121.93826 0 3763.5839 -2.0730994 + 4350 19700.745 115.21856 0 3763.5047 2.8774214 + 4400 19578.899 137.66468 0 3763.3866 8.4984611 + 4450 18859.58 271.0341 0 3763.5489 5.2645569 + 4500 18464.886 343.87376 0 3763.2971 3.3130349 + 4550 19630.341 128.23266 0 3763.4811 4.2969524 + 4600 19437.701 164.00094 0 3763.5752 5.1130661 + 4650 19755.71 105.08536 0 3763.5503 -0.6517046 + 4700 19462.629 158.25383 0 3762.4444 -0.30468036 + 4750 19907.555 76.921174 0 3763.5055 3.4400883 + 4800 17463.04 529.62954 0 3763.5258 -18.109666 + 4850 18843.915 273.9062 0 3763.52 6.1277136 + 4900 19932.837 72.164658 0 3763.4308 3.8475873 + 4950 18789.577 283.59769 0 3763.149 11.854926 + 5000 19848.608 87.756004 0 3763.4242 -2.9271941 + 5050 19386.057 173.20964 0 3763.2202 -14.592158 + 5100 19562.287 140.98305 0 3763.6288 1.469574 + 5150 19768.169 102.77988 0 3763.5518 1.109855 + 5200 16491.44 708.59683 0 3762.5672 30.415205 + 5250 18348.29 365.43425 0 3763.2658 2.133794 + 5300 18310.805 372.23677 0 3763.1266 3.6232592 + 5350 19442.213 162.69223 0 3763.1021 -2.2352529 + 5400 19108.516 224.58431 0 3763.1983 -5.4827686 + 5450 19038.769 237.71604 0 3763.414 2.2536906 + 5500 18915.343 260.50945 0 3763.3508 6.4433856 + 5550 19806.543 95.410393 0 3763.2888 7.1573806 + 5600 19586.43 136.20593 0 3763.3226 4.2084232 + 5650 18934.674 256.87502 0 3763.296 1.0652817 + 5700 19379.411 174.63723 0 3763.4171 -16.099846 + 5750 17966.907 435.65528 0 3762.8602 15.573477 + 5800 18863.305 270.01624 0 3763.2208 3.2727217 + 5850 17928.61 443.11194 0 3763.2249 -0.37865943 + 5900 17379.69 544.76612 0 3763.2272 -5.7065719 + 5950 18361.744 362.60908 0 3762.932 -4.3958323 + 6000 18704.038 298.94878 0 3762.6594 6.898019 + 6050 15936.467 810.92728 0 3762.1249 18.422274 + 6100 17071.849 601.99083 0 3763.4443 4.2280601 + 6150 19822.301 92.132151 0 3762.9286 1.6855602 + 6200 19163.87 214.14753 0 3763.0124 5.3184996 + 6250 20161.078 29.407194 0 3762.9401 -0.67242018 + 6300 18796.357 282.07065 0 3762.8776 8.1775067 + 6350 19366.986 176.12874 0 3762.6076 -2.7479103 + 6400 19425.061 165.31052 0 3762.544 -12.916694 + 6450 17189.915 578.9515 0 3762.2691 4.9303412 + 6500 19875.308 81.917933 0 3762.5306 -0.93951735 + 6550 18302.585 372.46303 0 3761.8306 1.9560909 + 6600 19877.135 81.515781 0 3762.4668 -1.3991682 + 6650 19694.771 114.94067 0 3762.1205 -15.72083 + 6700 20049.45 49.38756 0 3762.2486 1.323048 + 6750 19113.647 222.15998 0 3761.7242 -6.1599285 + 6800 19405.364 168.71339 0 3762.2994 -4.3191765 + 6850 18441.771 346.66103 0 3761.8039 19.964057 + 6900 19544.094 143.03104 0 3762.3077 -3.41341 + 6950 19896.176 77.856807 0 3762.3338 0.11828835 + 7000 18710.926 297.28247 0 3762.2688 -0.59552027 + 7050 19226.752 202.05067 0 3762.5602 -1.8533644 + 7100 19320.172 184.76008 0 3762.5698 7.7909331 + 7150 19780.388 99.586065 0 3762.6209 8.2095401 + 7200 19088.724 227.32895 0 3762.2778 7.6855317 + 7250 19776.649 100.32237 0 3762.6648 0.94044622 + 7300 18507.22 335.55097 0 3762.814 -6.1662299 + 7350 17885.867 450.59261 0 3762.7901 1.2499902 + 7400 18262.199 380.80199 0 3762.6908 7.3392868 + 7450 19049.569 234.51188 0 3762.2099 5.1244012 + 7500 19553.726 141.36592 0 3762.4263 -3.8237895 + 7550 20185.751 24.610159 0 3762.7121 -10.932579 + 7600 17392.717 541.77079 0 3762.6442 -0.43384802 + 7650 20068.739 46.210036 0 3762.6432 -0.6828593 + 7700 17724.249 480.46375 0 3762.7321 4.6817369 + 7750 17343.196 551.13155 0 3762.8346 -2.1896616 + 7800 19879.224 81.449925 0 3762.7877 -5.5050054 + 7850 19447.49 161.05987 0 3762.4468 6.5551059 + 7900 19347.279 179.92264 0 3762.752 -0.22128912 + 7950 16111.259 779.90909 0 3763.4756 16.245065 + 8000 18793.831 282.55644 0 3762.8956 2.7542217 + 8050 17743.028 476.45151 0 3762.1974 27.194554 + 8100 19009.972 242.36714 0 3762.7324 1.2892353 + 8150 16678.474 674.54525 0 3763.1516 -10.118094 + 8200 17031.072 609.20451 0 3763.1067 -5.3547397 + 8250 19069.215 231.72951 0 3763.0656 11.653116 + 8300 18974.009 249.2464 0 3762.9518 8.5281104 + 8350 18258.716 381.94584 0 3763.1896 -2.3827747 + 8400 19159.557 215.19237 0 3763.2586 -10.596898 + 8450 18872.368 268.50254 0 3763.3856 -18.567827 + 8500 19220.617 203.86825 0 3763.2417 6.0196396 + 8550 19324.087 184.72918 0 3763.2639 -7.5202105 + 8600 19692.651 116.4876 0 3763.2748 -5.0995987 + 8650 19006.487 243.54291 0 3763.2627 -4.3110571 + 8700 18569.611 324.39458 0 3763.2114 9.70503 + 8750 18603.877 317.36329 0 3762.5258 11.849356 + 8800 19389.768 172.48258 0 3763.1803 10.449119 + 8850 19102.996 225.58959 0 3763.1815 0.71895877 + 8900 19585.652 135.95989 0 3762.9325 1.0242045 + 8950 19161.635 214.28295 0 3762.7338 2.1946644 + 9000 19724.587 110.24248 0 3762.9438 -1.4725699 + 9050 18898.222 263.31908 0 3762.9899 5.2519867 + 9100 18757.963 288.77375 0 3762.4706 6.6961009 + 9150 19828.253 91.178602 0 3763.0773 2.1940149 + 9200 19173.574 212.43267 0 3763.0944 -2.1554184 + 9250 19537.506 144.98302 0 3763.0396 0.49527878 + 9300 17573.062 508.41377 0 3762.6845 13.408224 + 9350 20041.904 51.66773 0 3763.1314 -1.4383526 + 9400 19788.001 98.546699 0 3762.9914 0.94893555 + 9450 19221.146 203.77535 0 3763.2469 -3.6082923 + 9500 19864.374 84.617003 0 3763.2048 -3.1142322 + 9550 18497.395 337.75311 0 3763.1966 5.8593905 + 9600 19968.433 65.464516 0 3763.3224 0.22354534 + 9650 19879.617 82.015812 0 3763.4264 -1.7947438 + 9700 19525.5 147.67058 0 3763.5039 0.9870726 + 9750 19387.903 173.04252 0 3763.3949 6.3543366 + 9800 18996.326 245.74232 0 3763.5804 10.384497 + 9850 19064.592 233.24533 0 3763.7253 -0.7632773 + 9900 19205.165 207.15936 0 3763.6714 7.5682042 + 9950 18962.217 252.13659 0 3763.6582 -1.4248706 + 10000 19978.362 63.931872 0 3763.6285 5.7744071 +Loop time of 12.4183 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0675793 (0.54419) +Neigh time (%) = 0.034472 (0.27759) +Comm time (%) = 3.23596 (26.0579) +Outpt time (%) = 0.162251 (1.30655) +Other time (%) = 8.91806 (71.8137) + +Nlocal: 20.25 ave 39 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 16.75 ave 39 max 1 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 207.75 ave 533 max 0 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 831 +Ave neighs/atom = 10.2593 +Neighbor list builds = 995 +Dangerous builds = 965 diff --git a/examples/rigid/log.rigid.poems2.5Oct07.linux.1 b/examples/rigid/log.rigid.poems2.5Oct07.linux.1 deleted file mode 100644 index 13e77a56f0..0000000000 --- a/examples/rigid/log.rigid.poems2.5Oct07.linux.1 +++ /dev/null @@ -1,307 +0,0 @@ -LAMMPS (5 Oct 2007) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.85865 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444672 - 1400 18549.582 329.31436 0 3764.4221 10.738303 - 1450 15163.926 957.47584 0 3765.6103 -17.923459 - 1500 19223.688 204.15171 0 3764.0939 -1.6134537 - 1550 18147.996 404.12676 0 3764.8668 8.4194772 - 1600 18615.043 317.42465 0 3764.6548 -2.3288964 - 1650 20120.654 38.887931 0 3764.935 -8.7620234 - 1700 19450.906 162.98288 0 3765.0025 2.3254699 - 1750 19374.633 177.3795 0 3765.2744 8.9328779 - 1800 19424.403 167.93973 0 3765.0514 0.081235304 - 1850 17936.331 442.82718 0 3764.3699 6.6008391 - 1900 19982.596 64.40603 0 3764.8868 -2.9530194 - 1950 16215.981 761.88879 0 3764.8481 13.994088 - 2000 18584.381 322.128 0 3763.68 7.1655135 - 2050 20107.966 41.025597 0 3764.723 -0.31094122 - 2100 20002.35 60.589881 0 3764.7288 -6.7919416 - 2150 16949.562 626.63321 0 3765.441 3.5096306 - 2200 20010.952 58.808561 0 3764.5403 -10.86228 - 2250 18982.725 247.00987 0 3762.3292 -0.53791914 - 2300 18401.372 354.86612 0 3762.5275 1.0918754 - 2350 19390.489 172.94794 0 3763.7793 -3.3526861 - 2400 16081.953 786.17478 0 3764.3143 -16.196885 - 2450 18870.833 268.6722 0 3763.2708 11.190569 - 2500 19687.509 117.72716 0 3763.5621 4.3895758 - 2550 18872.588 268.46009 0 3763.3837 -5.65615 - 2600 17016.358 612.26248 0 3763.4398 6.3212358 - 2650 18770.003 287.95779 0 3763.8843 2.3918934 - 2700 19736.664 108.26363 0 3763.2014 -0.29985725 - 2750 19503.072 151.75954 0 3763.4396 -1.6107925 - 2800 18406.518 353.53932 0 3762.1537 21.011956 - 2850 18588.513 320.69228 0 3763.0095 3.8268043 - 2900 20117.999 37.673729 0 3763.2291 0.38606556 - 2950 15648.583 864.90426 0 3762.79 14.652138 - 3000 18110.003 409.12743 0 3762.8316 7.3046692 - 3050 18963.762 251.51142 0 3763.3192 8.8730032 - 3100 19360.233 177.87686 0 3763.1052 -3.003396 - 3150 19397.486 171.24452 0 3763.3715 -8.1894286 - 3200 19861.488 85.443011 0 3763.4963 -7.9892285 - 3250 18129.623 406.06986 0 3763.4075 6.2227065 - 3300 18459.732 345.12915 0 3763.5981 -0.88501113 - 3350 18418.183 352.86898 0 3763.6435 5.1465871 - 3400 18198.833 393.57376 0 3763.7281 17.906799 - 3450 19394.691 171.91415 0 3763.5237 2.3061923 - 3500 17989.487 431.57409 0 3762.9605 4.7722999 - 3550 19839.778 89.464757 0 3763.4977 0.75587352 - 3600 16651.363 679.92046 0 3763.5062 2.5922559 - 3650 19640.809 126.36971 0 3763.5565 3.8009718 - 3700 18760.693 289.25283 0 3763.4552 -0.23256809 - 3750 18422.806 351.8633 0 3763.494 -5.7063428 - 3800 19064.379 232.62039 0 3763.0609 1.9143018 - 3850 20028.147 54.870459 0 3763.7866 -2.0674064 - 3900 18363.903 363.15053 0 3763.8733 -0.83767264 - 3950 19142.068 218.5822 0 3763.4096 1.2533787 - 4000 17657.429 493.09545 0 3762.9897 12.601663 - 4050 19999.996 59.856421 0 3763.5594 0.65351515 - 4100 19031.815 238.72419 0 3763.1343 -2.7080944 - 4150 18380.468 359.73956 0 3763.53 15.388701 - 4200 18317.648 371.13705 0 3763.294 -13.66239 - 4250 18825.075 277.55216 0 3763.6771 7.9673845 - 4300 18865.367 269.84013 0 3763.4266 -3.5057357 - 4350 18873.642 268.1837 0 3763.3026 -1.7780136 - 4400 18916.382 260.35702 0 3763.3908 6.8447807 - 4450 19712.893 112.94768 0 3763.4834 2.0240342 - 4500 14398.025 1098.0138 0 3764.3148 10.385478 - 4550 20022.067 55.986279 0 3763.7765 4.4810795 - 4600 19180.928 211.60561 0 3763.6293 0.30988185 - 4650 19971.505 65.490271 0 3763.9172 -10.108697 - 4700 19829.97 91.602773 0 3763.8194 -0.40679921 - 4750 19246.766 199.64331 0 3763.8593 -1.2506428 - 4800 19631.666 128.40837 0 3763.902 -2.040334 - 4850 19947.67 70.094361 0 3764.1073 -0.78294536 - 4900 19465.259 159.54674 0 3764.2242 -4.9676397 - 4950 17477.587 527.80906 0 3764.3993 14.21063 - 5000 20084.743 44.912413 0 3764.3094 -2.1726035 - 5050 17272.98 565.5041 0 3764.2042 -9.5226681 - 5100 19781.281 100.98301 0 3764.1832 1.8979179 - 5150 17633.952 498.58541 0 3764.1321 13.595063 - 5200 19610.188 132.81351 0 3764.3297 -2.8574796 - 5250 19519.474 149.381 0 3764.0985 0.34060773 - 5300 18714.208 298.54457 0 3764.1386 4.0211125 - 5350 19134.687 220.83624 0 3764.2968 6.6237377 - 5400 18379.28 360.44805 0 3764.0185 4.259352 - 5450 15537.658 886.81447 0 3764.1586 20.286717 - 5500 19533.983 146.53005 0 3763.9344 -6.5895297 - 5550 18959.278 253.13334 0 3764.1108 5.7507497 - 5600 19132.581 221.01922 0 3764.0898 2.7244388 - 5650 17943.188 441.39829 0 3764.2109 8.0028833 - 5700 17548.004 514.31011 0 3763.9406 2.2500386 - 5750 18131.629 406.4959 0 3764.205 5.2965619 - 5800 18853.962 271.8568 0 3763.3312 -1.7826489 - 5850 19833.936 91.028067 0 3763.9792 -1.9914832 - 5900 19690.909 117.60196 0 3764.0665 5.6772373 - 5950 18757.783 290.52181 0 3764.1853 5.8206362 - 6000 17998.199 431.27274 0 3764.2725 0.083704718 - 6050 18502.246 337.39216 0 3763.734 3.3273079 - 6100 20089.48 44.192378 0 3764.4664 0.68769167 - 6150 20017.292 57.474329 0 3764.3803 -3.3015592 - 6200 18928.553 259.01047 0 3764.2981 0.23705671 - 6250 20092.994 43.38052 0 3764.3053 -1.5299825 - 6300 19166.273 214.9146 0 3764.2243 -10.477528 - 6350 20184.081 26.406542 0 3764.1993 0.70992951 - 6400 19936.269 72.125456 0 3764.027 4.547003 - 6450 19426.521 166.55133 0 3764.0552 11.632463 - 6500 16977.51 621.49704 0 3765.4804 11.786242 - 6550 20135.186 35.324124 0 3764.0623 -0.16522965 - 6600 19606.614 132.91803 0 3763.7725 -0.61848508 - 6650 18309.085 373.80514 0 3764.3765 -1.7012386 - 6700 19975.746 64.76507 0 3763.9772 -1.5629614 - 6750 19007.784 244.00603 0 3763.9661 6.9564316 - 6800 19789.033 99.121949 0 3763.7576 -2.2131506 - 6850 18882.807 266.99644 0 3763.8126 2.4030624 - 6900 19391.989 172.92061 0 3764.0297 -1.5324267 - 6950 18629.076 314.26692 0 3764.0959 -4.1954944 - 7000 19808.66 95.779871 0 3764.0503 -1.3370578 - 7050 18887.077 266.02979 0 3763.6367 2.774529 - 7100 18580.757 322.65858 0 3763.5395 -2.1890265 - 7150 16163.557 770.98499 0 3764.2363 20.131822 - 7200 19186.484 210.55048 0 3763.6031 -0.89301479 - 7250 20029.759 54.832558 0 3764.0472 2.3684305 - 7300 19261.729 197.02825 0 3764.0151 2.8701583 - 7350 19164.529 214.95337 0 3763.9402 8.0231456 - 7400 19800.742 97.184346 0 3763.9885 3.993226 - 7450 19816.878 94.252523 0 3764.0447 1.4394826 - 7500 19614.542 131.7474 0 3764.0701 6.1725294 - 7550 19639.188 127.26814 0 3764.1547 9.0025265 - 7600 17857.045 457.8061 0 3764.6663 7.9940245 - 7650 19476.582 157.57506 0 3764.3496 -5.4364947 - 7700 19178.69 212.93777 0 3764.5471 -5.9629802 - 7750 19881.136 82.821376 0 3764.5132 -8.3396437 - 7800 18361.619 364.22947 0 3764.5293 -4.5390987 - 7850 19681.473 119.75558 0 3764.4729 -0.74705901 - 7900 19146.391 218.84806 0 3764.4761 -1.5368503 - 7950 19015.66 242.97309 0 3764.3916 3.3627424 - 8000 18953.108 254.65237 0 3764.4871 -0.80075758 - 8050 18394.217 356.97127 0 3763.3078 12.192418 - 8100 20003.88 60.047797 0 3764.4699 1.7147703 - 8150 18837.189 276.08871 0 3764.4571 -4.7061952 - 8200 18490.393 339.89616 0 3764.0431 8.0876507 - 8250 18934.911 258.01382 0 3764.4789 -2.2722023 - 8300 18992.532 247.22587 0 3764.3614 -5.5757488 - 8350 18734.381 294.85715 0 3764.187 -1.6784471 - 8400 19096.231 227.81027 0 3764.1493 5.0013345 - 8450 18122.103 408.1265 0 3764.0716 0.29367221 - 8500 18456.948 345.89622 0 3763.8496 -1.2953924 - 8550 16179.751 768.08513 0 3764.3354 -15.783038 - 8600 19701.886 115.3429 0 3763.8404 -6.1300317 - 8650 19780.208 100.82835 0 3763.8298 0.93136385 - 8700 18515.649 335.16403 0 3763.988 10.678559 - 8750 17012.98 613.44187 0 3763.9937 12.4263 - 8800 17036.007 609.07499 0 3763.891 5.3177704 - 8850 19101.348 226.51778 0 3763.8045 -2.726039 - 8900 17986.965 431.79479 0 3762.7143 -4.4254578 - 8950 19880.063 82.363637 0 3763.8567 1.5026042 - 9000 19828.576 92.071674 0 3764.0302 -1.7569687 - 9050 19721.773 111.92169 0 3764.1018 -3.0171895 - 9100 17390.413 543.64757 0 3764.0944 5.3417629 - 9150 19364.081 177.94004 0 3763.881 6.3844136 - 9200 16827.754 644.56015 0 3760.8109 5.0809124 - 9250 17426.564 536.70058 0 3763.842 18.414202 - 9300 19937.674 71.616041 0 3763.7778 -0.94895536 - 9350 18256.386 383.04188 0 3763.854 6.0361903 - 9400 19219.405 204.62722 0 3763.7762 1.1760521 - 9450 19410.161 169.19165 0 3763.6659 -2.8855494 - 9500 18347.623 365.56603 0 3763.274 5.0517322 - 9550 15380.886 915.82705 0 3764.1393 -4.7478422 - 9600 18171.855 398.91387 0 3764.0721 4.9262284 - 9650 19654.551 124.46991 0 3764.2016 -5.107423 - 9700 18617.556 316.25119 0 3763.9468 2.1271053 - 9750 19582.424 137.92448 0 3764.2992 2.0390597 - 9800 19779.785 101.3667 0 3764.2899 0.35055578 - 9850 19505.552 152.25257 0 3764.3919 -6.1300408 - 9900 19673.685 121.19565 0 3764.4706 -3.5337791 - 9950 19555.722 142.8602 0 3764.2902 -8.3414781 - 10000 19032.018 239.75987 0 3764.2076 -1.413483 -Loop time of 7.50411 on 1 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.207226 (2.7615) -Neigh time (%) = 0.092211 (1.22881) -Comm time (%) = 0.0210001 (0.279849) -Outpt time (%) = 0.0277221 (0.369426) -Other time (%) = 7.15595 (95.3604) - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 69 ave 69 max 69 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 617 ave 617 max 617 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 617 -Ave neighs/atom = 7.61728 -Neighbor list builds = 994 -Dangerous builds = 957 diff --git a/examples/rigid/log.rigid.poems2.5Oct07.linux.4 b/examples/rigid/log.rigid.poems2.5Oct07.linux.4 deleted file mode 100644 index daf789a99b..0000000000 --- a/examples/rigid/log.rigid.poems2.5Oct07.linux.4 +++ /dev/null @@ -1,307 +0,0 @@ -LAMMPS (5 Oct 2007) -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 processor grid - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 -dump 1 all atom 50 dump.rigid - -timestep 0.0001 -thermo 50 -run 10000 -Memory usage per processor = 1.66757 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444671 - 1400 18549.582 329.31436 0 3764.4221 10.738303 - 1450 15163.926 957.47584 0 3765.6103 -17.923459 - 1500 19223.688 204.15173 0 3764.0939 -1.6134533 - 1550 18147.996 404.12676 0 3764.8668 8.4194777 - 1600 18615.043 317.42467 0 3764.6548 -2.3288946 - 1650 20120.654 38.887921 0 3764.935 -8.762026 - 1700 19450.907 162.98278 0 3765.0025 2.3254718 - 1750 19374.632 177.37959 0 3765.2744 8.9328776 - 1800 19424.403 167.93969 0 3765.0514 0.081232329 - 1850 17936.282 442.8362 0 3764.3699 6.6009729 - 1900 19982.596 64.40613 0 3764.8868 -2.9529967 - 1950 16215.904 761.90316 0 3764.8484 13.994458 - 2000 18584.405 322.1235 0 3763.68 7.165446 - 2050 20107.966 41.025691 0 3764.723 -0.3109207 - 2100 20002.34 60.591745 0 3764.7288 -6.7919639 - 2150 16949.68 626.61132 0 3765.441 3.5092215 - 2200 20010.952 58.808395 0 3764.5403 -10.862215 - 2250 18982.727 247.0094 0 3762.3292 -0.53801024 - 2300 18401.329 354.87401 0 3762.5275 1.0919825 - 2350 19390.509 172.94434 0 3763.7793 -3.3525766 - 2400 16081.279 786.29986 0 3764.3144 -16.198999 - 2450 18870.586 268.71771 0 3763.2706 11.19479 - 2500 19687.968 117.64184 0 3763.5619 4.3854981 - 2550 18871.552 268.652 0 3763.3839 -5.6598123 - 2600 17018.095 611.94054 0 3763.4396 6.3151274 - 2650 18759.886 289.83493 0 3763.8878 2.4039285 - 2700 19740.164 107.62639 0 3763.2122 -0.31805782 - 2750 19516.266 149.31294 0 3763.4362 -1.6224242 - 2800 18358.662 362.49198 0 3762.2443 21.770839 - 2850 18467.52 343.09706 0 3763.0082 4.342304 - 2900 20135.574 34.417701 0 3763.2277 0.8588441 - 2950 15515.162 889.21195 0 3762.3902 14.080583 - 3000 17723.38 481.44112 0 3763.5486 14.722181 - 3050 18381.135 359.45826 0 3763.3721 9.9835574 - 3100 18332.511 367.78445 0 3762.694 -7.3886742 - 3150 18614.425 316.1034 0 3763.2192 -7.74568 - 3200 19729.936 109.5559 0 3763.2478 -7.7288763 - 3250 19571.827 138.77853 0 3763.1909 5.3260642 - 3300 19186.831 210.15319 0 3763.2701 7.0964241 - 3350 19051.087 235.32511 0 3763.3042 7.0039984 - 3400 17984.107 432.92585 0 3763.316 19.525709 - 3450 19816.121 93.469153 0 3763.1212 0.93406105 - 3500 16116.964 778.79932 0 3763.4223 -16.392874 - 3550 18360.791 362.73696 0 3762.8834 -1.6393592 - 3600 17932.917 442.36364 0 3763.2742 -4.5282005 - 3650 19361.767 177.4835 0 3762.996 2.9535353 - 3700 16171.192 768.93741 0 3763.6026 13.746643 - 3750 20139.436 33.882035 0 3763.4072 -3.2396345 - 3800 18828.356 276.44957 0 3763.1821 2.0167175 - 3850 19014.023 242.34928 0 3763.4646 2.3037896 - 3900 19034.919 238.55055 0 3763.5356 4.6417259 - 3950 19853.566 86.934921 0 3763.5211 4.020036 - 4000 17410.693 538.34577 0 3762.5482 17.937275 - 4050 18207.896 391.06826 0 3762.9008 -13.757726 - 4100 18748.708 290.98835 0 3762.9713 6.8943352 - 4150 19092.604 227.91853 0 3763.5859 -12.012562 - 4200 19018.091 241.36001 0 3763.2286 -9.5160387 - 4250 18553.516 326.97602 0 3762.8124 5.1024293 - 4300 19542.465 144.55553 0 3763.5304 -0.97016723 - 4350 19572.434 138.77149 0 3763.2962 9.1238295 - 4400 18083.797 413.92688 0 3762.7782 17.661884 - 4450 17781.707 470.15252 0 3763.0613 -1.3908584 - 4500 19262.581 196.41226 0 3763.5569 5.074293 - 4550 18806.096 280.69738 0 3763.3077 5.9144884 - 4600 19517.266 149.26286 0 3763.5713 -4.2465886 - 4650 19293.839 190.60331 0 3763.5364 3.9562273 - 4700 20020.726 55.972466 0 3763.5143 -2.3803598 - 4750 16849.887 643.26477 0 3763.6142 -2.8239991 - 4800 19467.28 158.31839 0 3763.3703 1.9307755 - 4850 16085.83 784.93021 0 3763.7876 16.475843 - 4900 18548.452 328.61463 0 3763.5132 3.695187 - 4950 19562.121 140.7768 0 3763.3918 1.6766545 - 5000 19780.594 100.31445 0 3763.3874 -0.92620318 - 5050 19194.995 208.38129 0 3763.0101 0.26783276 - 5100 19733.961 109.06337 0 3763.5006 0.27826035 - 5150 18843.5 273.87259 0 3763.4096 -3.5972982 - 5200 18267.619 380.45635 0 3763.3487 -5.2213257 - 5250 19901.908 77.638143 0 3763.1766 1.3122552 - 5300 20082.057 44.306706 0 3763.2061 -2.4604467 - 5350 20193.276 23.761629 0 3763.2572 -8.4318408 - 5400 18586.333 321.21055 0 3763.1241 5.4145024 - 5450 19648.659 124.63315 0 3763.2737 6.4549249 - 5500 18019.685 426.28948 0 3763.2682 12.7881 - 5550 19413.24 168.33551 0 3763.3799 7.3958351 - 5600 19829.59 91.368789 0 3763.5152 0.83457152 - 5650 19599.629 133.95295 0 3763.5139 -9.1316761 - 5700 18892.535 264.75128 0 3763.369 -8.4630056 - 5750 17332.055 553.8539 0 3763.4937 5.5764294 - 5800 18937.996 256.27604 0 3763.3124 -1.7680836 - 5850 18935.096 256.66743 0 3763.1666 2.7990463 - 5900 19246.314 198.58541 0 3762.7177 -10.18878 - 5950 19064.902 232.27842 0 3762.8159 5.896414 - 6000 18910.575 261.01328 0 3762.9717 11.211577 - 6050 18241.651 385.42117 0 3763.5047 6.2473395 - 6100 18371.637 361.13935 0 3763.2943 -8.1327668 - 6150 19597.492 134.3395 0 3763.5046 -2.844692 - 6200 18966.681 251.14795 0 3763.4964 4.0508771 - 6250 19725.66 110.57417 0 3763.4742 2.8923514 - 6300 19777.698 100.81204 0 3763.3488 1.6114823 - 6350 19512.324 149.87637 0 3763.2697 4.204974 - 6400 19608.358 132.09749 0 3763.2749 -1.7418241 - 6450 17294.29 560.94783 0 3763.594 6.4084803 - 6500 19897.266 78.81475 0 3763.4937 2.7043995 - 6550 17650.208 494.91299 0 3763.47 9.0439806 - 6600 19516.97 148.97877 0 3763.2325 0.47517513 - 6650 19161.653 214.9208 0 3763.3751 4.8336255 - 6700 18546.409 328.71595 0 3763.2361 -1.1258231 - 6750 19722.205 111.08053 0 3763.3407 -2.6690388 - 6800 18160.917 400.39781 0 3763.5306 -2.1321021 - 6850 18985.132 247.45871 0 3763.2239 -3.0257594 - 6900 18197.845 393.27161 0 3763.2429 -6.2849136 - 6950 19292.948 190.70428 0 3763.4724 -0.2746822 - 7000 18162.705 400.08758 0 3763.5514 8.1392322 - 7050 19144.658 217.17351 0 3762.4805 6.3830626 - 7100 19859.481 86.004196 0 3763.6858 4.4029967 - 7150 19951.114 68.976177 0 3763.6269 -2.4961326 - 7200 18690.673 302.37196 0 3763.6077 -4.5634051 - 7250 20072.267 46.64976 0 3763.7362 -2.9234817 - 7300 19802.31 96.566103 0 3763.6606 -9.673373 - 7350 18934.789 257.39289 0 3763.8353 10.242735 - 7400 18132.763 406.2528 0 3764.1719 21.985476 - 7450 18809.496 279.90667 0 3763.1467 6.5415215 - 7500 18603.778 318.26876 0 3763.4129 2.2139465 - 7550 18825.588 277.13979 0 3763.3597 -8.5836021 - 7600 19863.494 85.234785 0 3763.6596 -4.9490306 - 7650 19733.526 109.19856 0 3763.5553 -2.8842968 - 7700 18842.988 274.07168 0 3763.514 6.5090605 - 7750 17967.229 435.79419 0 3763.0589 1.5454881 - 7800 19986.174 62.478642 0 3763.622 -4.3975451 - 7850 19183.467 210.70932 0 3763.2032 7.2232158 - 7900 19165.788 214.39645 0 3763.6164 -1.9936671 - 7950 17850.792 456.65446 0 3762.3568 4.9920751 - 8000 17416.367 538.20465 0 3763.4578 8.3712154 - 8050 17539.364 515.49314 0 3763.5234 5.7983722 - 8100 19599.458 134.08169 0 3763.611 0.050190112 - 8150 18451.124 346.51477 0 3763.3896 -0.31971187 - 8200 19520.289 148.79661 0 3763.665 -0.37655235 - 8250 18009.726 428.65646 0 3763.791 12.334752 - 8300 19254.468 198.35776 0 3763.9999 3.2780544 - 8350 18543.206 330.18375 0 3764.1108 -0.14397952 - 8400 19089.565 229.03143 0 3764.136 2.2146135 - 8450 19826.77 92.517057 0 3764.1412 -1.5295739 - 8500 19290.72 191.90153 0 3764.257 1.2067524 - 8550 19990.535 62.347576 0 3764.2985 -5.2756748 - 8600 18996.842 246.29087 0 3764.2245 -4.2702662 - 8650 19568.365 140.45016 0 3764.2214 -1.4459497 - 8700 17391.521 543.55339 0 3764.2054 7.3055993 - 8750 17441.338 534.55054 0 3764.4279 12.058068 - 8800 17407.234 539.71642 0 3763.2783 11.370921 - 8850 18475.444 342.68821 0 3764.0668 7.3418663 - 8900 19342.369 182.1774 0 3764.0975 -1.9970867 - 8950 19702.979 115.34039 0 3764.0403 -6.6636478 - 9000 18338.553 367.40177 0 3763.43 8.660833 - 9050 19679.575 119.49987 0 3763.8655 6.3155352 - 9100 19713.615 113.2394 0 3763.9089 -5.0522536 - 9150 19607.616 132.85782 0 3763.8978 -12.125813 - 9200 18353.903 365.0693 0 3763.9402 5.1311422 - 9250 19350.537 180.214 0 3763.6467 5.2774343 - 9300 19829.13 91.74226 0 3763.8033 -8.7056377 - 9350 19654.14 124.18492 0 3763.8404 2.0534892 - 9400 19563.326 140.83247 0 3763.6707 -1.7296208 - 9450 19015.606 242.32448 0 3763.733 5.2722326 - 9500 15616.381 871.90619 0 3763.8286 1.4607769 - 9550 19642.243 126.36686 0 3763.8192 1.0069869 - 9600 19243.455 200.00678 0 3763.6096 -6.9217991 - 9650 18799.751 282.4098 0 3763.8452 6.3838404 - 9700 18467.275 344.23145 0 3764.0971 15.574307 - 9750 20096.449 42.195403 0 3763.76 -3.1646504 - 9800 18150.948 403.04589 0 3764.3326 7.115992 - 9850 17178.232 582.7442 0 3763.8982 0.12709213 - 9900 18993.157 246.62084 0 3763.8722 -0.99468489 - 9950 17654.373 494.73751 0 3764.0658 -7.2917465 - 10000 17814.181 464.92441 0 3763.8468 6.3263397 -Loop time of 12.2379 on 4 procs for 10000 steps with 81 atoms - -Pair time (%) = 0.0627404 (0.512674) -Neigh time (%) = 0.0298207 (0.243675) -Comm time (%) = 3.19585 (26.1144) -Outpt time (%) = 0.162907 (1.33117) -Other time (%) = 8.78656 (71.7981) - -Nlocal: 20.25 ave 43 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 17.25 ave 41 max 2 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 181.25 ave 467 max 0 min -Histogram: 2 0 0 0 0 1 0 0 0 1 - -Total # of neighbors = 725 -Ave neighs/atom = 8.95062 -Neighbor list builds = 993 -Dangerous builds = 953 diff --git a/examples/shear/log.shear.5Oct07.linux.1 b/examples/shear/log.shear.22Jan08.linux.1 similarity index 90% rename from examples/shear/log.shear.5Oct07.linux.1 rename to examples/shear/log.shear.22Jan08.linux.1 index c8f644c135..33f2e34977 100644 --- a/examples/shear/log.shear.5Oct07.linux.1 +++ b/examples/shear/log.shear.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 1.83284 Mbytes +Memory usage per processor = 1.98543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346 50 300 -8237.7876 0 -8184.1576 13746.642 19678.792 75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233 100 300 -8245.8191 0 -8192.189 9038.4055 19770.872 -Loop time of 0.472707 on 1 procs for 100 steps with 1912 atoms +Loop time of 0.467166 on 1 procs for 100 steps with 1912 atoms -Pair time (%) = 0.448392 (94.8562) -Neigh time (%) = 0.0124369 (2.63099) -Comm time (%) = 0.0028851 (0.610336) -Outpt time (%) = 0.000266552 (0.0563884) -Other time (%) = 0.0087266 (1.84609) +Pair time (%) = 0.443394 (94.9114) +Neigh time (%) = 0.0120709 (2.58386) +Comm time (%) = 0.00285816 (0.611809) +Outpt time (%) = 0.000116348 (0.0249051) +Other time (%) = 0.0087266 (1.86799) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -105,7 +105,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 1.90769 Mbytes +Memory usage per processor = 2.06028 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399 100 300 -8263.5777 0 -8227.8373 2795.3643 19788.083 @@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 309.42404 -8163.7723 0 -8126.9092 -395.06509 22946.507 2900 307.81471 -8165.3682 0 -8128.6967 -3460.652 23077.176 3000 299.7731 -8165.3688 0 -8129.6554 -5437.2745 23191.969 -Loop time of 14.4864 on 1 procs for 3000 steps with 1912 atoms +Loop time of 14.364 on 1 procs for 3000 steps with 1912 atoms -Pair time (%) = 13.3795 (92.359) -Neigh time (%) = 0.673748 (4.65089) -Comm time (%) = 0.0912595 (0.629965) -Outpt time (%) = 0.0802267 (0.553805) -Other time (%) = 0.261669 (1.80631) +Pair time (%) = 13.2885 (92.5126) +Neigh time (%) = 0.644948 (4.49003) +Comm time (%) = 0.0909958 (0.633499) +Outpt time (%) = 0.0792053 (0.551416) +Other time (%) = 0.260347 (1.8125) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/shear/log.shear.5Oct07.linux.4 b/examples/shear/log.shear.22Jan08.linux.4 similarity index 90% rename from examples/shear/log.shear.5Oct07.linux.4 rename to examples/shear/log.shear.22Jan08.linux.4 index c62904d0e3..21a86b8562 100644 --- a/examples/shear/log.shear.5Oct07.linux.4 +++ b/examples/shear/log.shear.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 3d metal shear simulation units metal @@ -63,20 +63,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 1.58048 Mbytes +Memory usage per processor = 1.88566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 25 220.91849 -8272.7063 0 -8233.2134 5171.0015 19539.346 50 300 -8239.0761 0 -8185.446 13404.703 19669.87 75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549 100 300 -8250.5856 0 -8196.9555 6735.754 19818.526 -Loop time of 0.189535 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.211954 on 4 procs for 100 steps with 1912 atoms -Pair time (%) = 0.140565 (74.163) -Neigh time (%) = 0.00305724 (1.61302) -Comm time (%) = 0.0334975 (17.6735) -Outpt time (%) = 0.00156158 (0.823902) -Other time (%) = 0.0108537 (5.7265) +Pair time (%) = 0.152662 (72.0261) +Neigh time (%) = 0.0030964 (1.46088) +Comm time (%) = 0.0420393 (19.8341) +Outpt time (%) = 0.00200987 (0.948256) +Other time (%) = 0.0121462 (5.7306) Nlocal: 478 ave 490 max 468 min Histogram: 2 0 0 0 0 0 0 1 0 1 @@ -105,7 +105,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 1.59921 Mbytes +Memory usage per processor = 1.90439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 292.46783 -8250.5856 0 -8215.7425 5714.7972 19847.781 100 297.48776 -8255.7637 0 -8220.3225 1519.5936 19869.252 @@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 305.74412 -8166.2652 0 -8129.8404 1099.7498 22952.613 2900 301.2671 -8170.7739 0 -8134.8825 -2699.4417 23073.512 3000 300 -8171.8299 0 -8136.0895 -3656.4591 23189.527 -Loop time of 5.98471 on 4 procs for 3000 steps with 1912 atoms +Loop time of 6.35133 on 4 procs for 3000 steps with 1912 atoms -Pair time (%) = 4.36826 (72.9904) -Neigh time (%) = 0.166 (2.77374) -Comm time (%) = 1.06441 (17.7855) -Outpt time (%) = 0.103711 (1.73293) -Other time (%) = 0.282329 (4.7175) +Pair time (%) = 4.57768 (72.0743) +Neigh time (%) = 0.167127 (2.63138) +Comm time (%) = 1.18119 (18.5976) +Outpt time (%) = 0.113077 (1.78037) +Other time (%) = 0.312252 (4.91633) Nlocal: 478 ave 508 max 449 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/shear/log.shear.void.5Oct07.linux.1 b/examples/shear/log.shear.void.22Jan08.linux.1 similarity index 90% rename from examples/shear/log.shear.void.5Oct07.linux.1 rename to examples/shear/log.shear.void.22Jan08.linux.1 index 63676b6c09..ce2f6906aa 100644 --- a/examples/shear/log.shear.void.5Oct07.linux.1 +++ b/examples/shear/log.shear.void.22Jan08.linux.1 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 3d metal shear simulation units metal @@ -64,20 +64,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 1.81554 Mbytes +Memory usage per processor = 1.96813 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346 50 300 -7292.2273 0 -7246.508 7558.4629 19680.84 75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503 100 300 -7297.4174 0 -7251.698 1627.881 19767.928 -Loop time of 0.399197 on 1 procs for 100 steps with 1708 atoms +Loop time of 0.40687 on 1 procs for 100 steps with 1708 atoms -Pair time (%) = 0.378222 (94.7456) -Neigh time (%) = 0.0104914 (2.62812) -Comm time (%) = 0.00255919 (0.641083) -Outpt time (%) = 0.00010705 (0.0268163) -Other time (%) = 0.00781775 (1.95837) +Pair time (%) = 0.385552 (94.7605) +Neigh time (%) = 0.0105622 (2.59596) +Comm time (%) = 0.00262928 (0.646221) +Outpt time (%) = 0.000127792 (0.0314086) +Other time (%) = 0.0079987 (1.96591) Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -106,7 +106,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 1.8807 Mbytes +Memory usage per processor = 2.03328 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704 100 300 -7311.9184 0 -7281.4518 -5944.573 19791.679 @@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 300 -7254.6086 0 -7224.142 -23849.892 22944.065 2900 303.23126 -7256.0886 0 -7225.2938 -23451.705 23080.84 3000 290.86402 -7255.5292 0 -7225.9904 -20678.136 23202.96 -Loop time of 12.2732 on 1 procs for 3000 steps with 1708 atoms +Loop time of 12.3962 on 1 procs for 3000 steps with 1708 atoms -Pair time (%) = 11.3526 (92.4988) -Neigh time (%) = 0.53454 (4.35535) -Comm time (%) = 0.0808377 (0.658653) -Outpt time (%) = 0.0702653 (0.57251) -Other time (%) = 0.234991 (1.91467) +Pair time (%) = 11.4662 (92.4971) +Neigh time (%) = 0.539913 (4.35546) +Comm time (%) = 0.0821109 (0.662385) +Outpt time (%) = 0.0712039 (0.574399) +Other time (%) = 0.23685 (1.91066) Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/shear/log.shear.void.5Oct07.linux.4 b/examples/shear/log.shear.void.22Jan08.linux.4 similarity index 90% rename from examples/shear/log.shear.void.5Oct07.linux.4 rename to examples/shear/log.shear.void.22Jan08.linux.4 index 5a279696fe..907e872055 100644 --- a/examples/shear/log.shear.void.5Oct07.linux.4 +++ b/examples/shear/log.shear.void.22Jan08.linux.4 @@ -1,4 +1,4 @@ -LAMMPS (5 Oct 2007) +LAMMPS (22 Jan 2008) # 3d metal shear simulation units metal @@ -64,20 +64,20 @@ thermo_modify temp new3d timestep 0.001 run 100 -Memory usage per processor = 1.56826 Mbytes +Memory usage per processor = 1.87344 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582 50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062 75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777 100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395 -Loop time of 0.175596 on 4 procs for 100 steps with 1708 atoms +Loop time of 0.185206 on 4 procs for 100 steps with 1708 atoms -Pair time (%) = 0.127219 (72.4499) -Neigh time (%) = 0.00340176 (1.93726) -Comm time (%) = 0.0339646 (19.3424) -Outpt time (%) = 0.00146151 (0.832309) -Other time (%) = 0.00954908 (5.43808) +Pair time (%) = 0.134434 (72.5863) +Neigh time (%) = 0.00337529 (1.82245) +Comm time (%) = 0.035861 (19.3627) +Outpt time (%) = 0.00149727 (0.808433) +Other time (%) = 0.0100384 (5.42011) Nlocal: 427 ave 435 max 419 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -106,7 +106,7 @@ thermo_modify temp new2d reset_timestep 0 run 3000 -Memory usage per processor = 1.58485 Mbytes +Memory usage per processor = 1.89003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521 100 307.23986 -7307.219 0 -7276.0171 -5006.3499 19862.724 @@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 296.22091 -7248.3427 0 -7218.2599 -30008.453 22947.728 2900 301.32756 -7250.3222 0 -7219.7207 -28370.97 23080.84 3000 300 -7252.9148 0 -7222.4482 -28938.171 23201.739 -Loop time of 5.30767 on 4 procs for 3000 steps with 1708 atoms +Loop time of 5.54083 on 4 procs for 3000 steps with 1708 atoms -Pair time (%) = 3.78616 (71.3338) -Neigh time (%) = 0.143241 (2.69876) -Comm time (%) = 1.00603 (18.9543) -Outpt time (%) = 0.100404 (1.89167) -Other time (%) = 0.271834 (5.12153) +Pair time (%) = 3.99282 (72.0617) +Neigh time (%) = 0.141571 (2.55505) +Comm time (%) = 1.02782 (18.55) +Outpt time (%) = 0.102889 (1.85692) +Other time (%) = 0.275728 (4.9763) Nlocal: 427 ave 441 max 415 min Histogram: 2 0 0 0 0 0 0 1 0 1