278 lines
28 KiB
Groff
278 lines
28 KiB
Groff
LAMMPS (27 Nov 2018)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
units real
|
|
boundary p p p
|
|
|
|
atom_style full
|
|
bond_style harmonic
|
|
angle_style harmonic
|
|
dihedral_style opls
|
|
special_bonds lj/coul 0.0 0.0 0.5
|
|
|
|
pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
|
|
kspace_style pppm 1.0e-4
|
|
|
|
comm_modify vel yes
|
|
read_data data.ethanol
|
|
orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
|
|
1 by 1 by 1 MPI processor grid
|
|
reading atoms ...
|
|
3000 atoms
|
|
scanning bonds ...
|
|
5 = max bonds/atom
|
|
scanning angles ...
|
|
6 = max angles/atom
|
|
scanning dihedrals ...
|
|
9 = max dihedrals/atom
|
|
reading bonds ...
|
|
2750 bonds
|
|
reading angles ...
|
|
3250 angles
|
|
reading dihedrals ...
|
|
3000 dihedrals
|
|
5 = max # of 1-2 neighbors
|
|
6 = max # of 1-3 neighbors
|
|
10 = max # of 1-4 neighbors
|
|
11 = max # of special neighbors
|
|
|
|
pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
|
|
pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
|
|
pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
|
|
pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
|
|
pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
|
|
pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
|
|
pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
|
|
pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
|
|
pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
|
|
pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
|
|
pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
|
|
pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
|
|
pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
|
|
pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
|
|
pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
|
|
pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
|
|
pair_coeff 1 1 thole 2.051000
|
|
pair_coeff 1 2 thole 1.580265
|
|
pair_coeff 1 4 thole 1.416087
|
|
pair_coeff 1 6 thole 2.051000
|
|
pair_coeff 1 7 thole 1.580265
|
|
pair_coeff 1 8 thole 1.416087
|
|
pair_coeff 2 2 thole 1.217570
|
|
pair_coeff 2 4 thole 1.091074
|
|
pair_coeff 2 6 thole 1.580265
|
|
pair_coeff 2 7 thole 1.217570
|
|
pair_coeff 2 8 thole 1.091074
|
|
pair_coeff 4 4 thole 0.977720
|
|
pair_coeff 4 6 thole 1.416087
|
|
pair_coeff 4 7 thole 1.091074
|
|
pair_coeff 4 8 thole 0.977720
|
|
pair_coeff 6 6 thole 2.051000
|
|
pair_coeff 6 7 thole 1.580265
|
|
pair_coeff 6 8 thole 1.416087
|
|
pair_coeff 7 7 thole 1.217570
|
|
pair_coeff 7 8 thole 1.091074
|
|
pair_coeff 8 8 thole 0.977720
|
|
|
|
group gETHANOL molecule 1:250
|
|
3000 atoms in group gETHANOL
|
|
group gATOMS type 1 2 3 4 5
|
|
2250 atoms in group gATOMS
|
|
group gDRUDES type 6 7 8
|
|
750 atoms in group gDRUDES
|
|
|
|
neighbor 2.0 bin
|
|
|
|
variable vTEMP equal 300.0
|
|
variable vTEMP_D equal 1.0
|
|
variable vPRESS equal 1.0
|
|
|
|
velocity gATOMS create ${vTEMP} 12345
|
|
velocity gATOMS create 300 12345
|
|
velocity gDRUDES create ${vTEMP_D} 12345
|
|
velocity gDRUDES create 1 12345
|
|
|
|
fix fDRUDE all drude C C N C N D D D
|
|
|
|
fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
|
|
250 = # of size 2 clusters
|
|
250 = # of size 3 clusters
|
|
250 = # of size 4 clusters
|
|
0 = # of frozen angles
|
|
|
|
fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
|
|
fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
|
|
fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
|
|
fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
|
|
fix fNPH all nph iso 1 ${vPRESS} 500.0
|
|
fix fNPH all nph iso 1 1 500.0
|
|
|
|
compute cTEMP all temp/drude
|
|
|
|
thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
|
|
thermo 20
|
|
|
|
timestep 0.5
|
|
run 2000
|
|
PPPM initialization ...
|
|
using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
|
|
G vector (1/distance) = 0.379738
|
|
grid = 30 30 30
|
|
stencil order = 5
|
|
estimated absolute RMS force accuracy = 0.0289979
|
|
estimated relative force accuracy = 8.73262e-05
|
|
using double precision FFTs
|
|
3d grid and FFT values/proc = 50653 27000
|
|
Rebuild special list taking Drude particles into account
|
|
Old max number of 1-2 to 1-4 neighbors: 11
|
|
New max number of 1-2 to 1-4 neighbors: 11 (+0)
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 10 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 10
|
|
ghost atom cutoff = 10
|
|
binsize = 5, bins = 6 6 6
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
(1) pair lj/cut/coul/long, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
(2) pair thole, perpetual, skip from (1)
|
|
attributes: half, newton on
|
|
pair build: skip
|
|
stencil: none
|
|
bin: none
|
|
Per MPI rank memory allocation (min/avg/max) = 22.48 | 22.48 | 22.48 Mbytes
|
|
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2]
|
|
0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170210.19 22094.109 381.62759 10.134301
|
|
20 0.81254506 10970.11 5646.659 758.03805 5323.451 2059.6082 2216.9981 125.92585 0 1728.656 514096.92 -514904.66 75437.598 22442.383 899.52209 426.89792
|
|
40 1.7067263 8946.2741 5328.0351 715.26425 3618.239 1462.1404 1696.2927 256.70344 0 1227.0694 513938.28 -514962.25 46636.214 23048.268 913.15414 252.56747
|
|
60 2.5404506 7510.8082 4723.1172 634.0568 2787.6909 1200.8053 1745.3972 301.30817 0 557.80687 513950.19 -514967.82 37794.247 23517.363 840.69812 151.04831
|
|
80 3.3801596 6348.9157 4602.0926 617.80981 1746.8231 881.76663 1380.8166 300.54007 0 204.03797 513929.56 -514949.9 33851.301 23924.559 841.20021 95.741792
|
|
100 4.2437606 5485.1689 4144.6876 556.40528 1340.4814 784.82013 1301.8493 289.61476 0 -77.16227 514016.31 -514974.95 23853.877 24319.093 768.90717 59.825643
|
|
120 5.0577445 4861.8148 3777.2483 507.07825 1084.5665 621.85238 1297.2272 283.15722 0 -165.13412 514030.3 -514982.83 17461.708 24661.819 708.89192 35.503576
|
|
140 5.8777206 4340.7393 3447.4973 462.81068 893.24198 643.1178 1248.6088 275.35463 0 -264.6674 513962.95 -514972.12 14977.074 24942.76 650.90916 23.297159
|
|
160 6.688663 3926.6789 3280.6852 440.41693 645.99367 590.74309 1125.6956 275.31466 0 -402.41978 514040.08 -514983.42 17550.63 25183.539 623.01495 13.767656
|
|
180 7.4729645 3510.0638 3034.3628 407.34927 475.70103 580.84695 1065.6783 271.61808 0 -478.33275 514008.17 -514972.28 9895.4157 25410.444 577.92533 8.7953368
|
|
200 8.2036176 3232.9542 2804.7026 376.51845 428.25158 560.53426 1096.7584 268.56297 0 -524.94297 514009.86 -514982.53 8536.536 25604.126 535.28025 5.5722323
|
|
220 8.9682925 3019.8368 2679.2202 359.67301 340.61655 534.32413 1086.0764 252.71411 0 -554.59208 514001.04 -514978.94 7625.0406 25766.134 511.84268 4.1308947
|
|
240 9.730809 2817.4084 2557.6953 343.35885 259.71311 533.47006 1096.7331 235.22275 0 -594.9152 513968.32 -514979.12 6062.2975 25913.841 489.03736 2.9845074
|
|
260 10.499042 2630.9155 2460.3336 330.28849 170.58193 520.16741 1043.8106 228.53526 0 -637.28205 514004.22 -514988.87 5628.429 26050.517 470.64131 2.358198
|
|
280 11.217016 2462.5369 2379.2296 319.40065 83.307285 525.29091 971.98774 226.2588 0 -624.49241 513966.97 -514982.71 4755.8332 26171.267 455.29613 1.8853352
|
|
300 11.964113 2313.8618 2233.2275 299.80054 80.634294 520.99642 985.55834 216.66019 0 -623.05887 513969.74 -514989.27 3495.3603 26275.734 427.3819 1.7109763
|
|
320 12.723562 2171.4928 2215.8464 297.4672 -44.353519 513.03114 926.86216 206.3972 0 -647.51178 513946.73 -514989.86 3549.145 26372.81 424.12312 1.5400892
|
|
340 13.426266 2048.6698 2102.88 282.30198 -54.210215 517.14417 972.13286 198.86927 0 -648.61225 513890.91 -514984.65 3715.5702 26466.519 402.53006 1.3933858
|
|
360 14.168186 1940.223 2045.0378 274.53693 -104.81473 499.08868 932.31216 187.54718 0 -652.27824 513915.74 -514987.22 2294.4616 26556.528 391.47399 1.3177584
|
|
380 14.864166 1826.4204 1933.7705 259.59981 -107.3501 518.46244 919.38664 182.02964 0 -651.82587 513909.74 -514985.14 2611.0855 26637.685 370.14008 1.326376
|
|
400 15.599668 1760.0086 1974.1623 265.02222 -214.15371 494.76522 905.22476 184.88378 0 -673.22096 513861.68 -514987.49 2090.4168 26713.916 377.90359 1.2789937
|
|
420 16.2925 1674.2391 1874.8006 251.68337 -200.56147 494.23164 919.14316 191.46494 0 -660.1575 513844.17 -514989.42 350.12478 26785.636 358.83667 1.3234235
|
|
440 17.041535 1636.4128 1886.5254 253.25737 -250.11252 501.29431 885.94965 180.12472 0 -646.62075 513813.8 -514984.66 458.70321 26849.461 361.09661 1.2948048
|
|
460 17.740912 1593.2246 1860.4472 249.7565 -267.22259 491.27176 906.91419 174.59456 0 -666.47423 513815.28 -514988.81 115.45351 26902.557 356.10559 1.2755931
|
|
480 18.472947 1505.1612 1836.7228 246.5716 -331.56157 509.71008 860.32948 173.58748 0 -651.36822 513766.31 -514990.13 1635.9711 26947.857 351.56234 1.2644252
|
|
500 19.162812 1442.4712 1798.4284 241.43076 -355.95719 522.31402 861.73677 168.27586 0 -655.15129 513739.29 -514992.42 1516.6732 26993.542 344.22674 1.2515652
|
|
520 19.89256 1429.3971 1796.9572 241.23326 -367.5601 524.35274 871.7445 162.49855 0 -664.89069 513732.49 -514993.75 -691.80782 27036.842 343.93996 1.2626321
|
|
540 20.616937 1386.8087 1788.7933 240.13729 -401.98456 549.1041 874.95416 154.29758 0 -656.88358 513668.46 -514991.91 -119.32561 27073.387 342.35804 1.3020275
|
|
560 21.306129 1344.6077 1829.0478 245.54127 -484.44012 543.60765 827.52373 145.03505 0 -643.55003 513639.44 -514996.5 693.36148 27104.757 350.07417 1.3037885
|
|
580 22.040812 1286.9423 1718.4962 230.70022 -431.5539 560.81872 873.95523 152.40482 0 -615.47818 513591.3 -514994.56 817.2745 27136.551 328.90573 1.2464245
|
|
600 22.724418 1275.6074 1701.8955 228.47166 -426.28816 557.82466 895.29544 163.06547 0 -608.8133 513562.03 -514995.69 275.46334 27163.636 325.68453 1.3370122
|
|
620 23.44057 1274.2239 1712.0781 229.83862 -437.85423 558.25658 859.2033 175.17918 0 -603.74788 513569.12 -514995.87 -810.10874 27182.704 327.68601 1.2216086
|
|
640 24.123536 1217.5949 1736.1449 233.06948 -518.54993 572.30838 823.15943 163.38189 0 -606.64686 513521.66 -514992.42 -536.21523 27199.467 332.28881 1.2469404
|
|
660 24.805612 1140.2496 1676.0527 225.00239 -535.80312 572.19423 829.86027 152.55649 0 -620.66616 513527.68 -514997.43 120.66196 27215.98 320.75861 1.2712041
|
|
680 25.520239 1133.2378 1685.4319 226.26149 -552.19407 578.85784 824.91421 153.63895 0 -613.65105 513498.02 -514993.97 -379.30914 27230.138 322.5583 1.2672644
|
|
700 26.205342 1124.125 1689.5449 226.81364 -565.41988 579.11835 817.50558 160.54964 0 -604.5409 513474.09 -514992.14 528.42535 27241.45 323.33965 1.2838662
|
|
720 26.921122 1109.6569 1678.6607 225.35249 -569.00385 580.40773 815.63482 166.4848 0 -599.13557 513461.32 -514993.72 1376.5605 27253.659 321.24203 1.3097627
|
|
740 27.601695 1104.3735 1664.4944 223.45073 -560.12097 598.18143 826.47186 162.20687 0 -577.40038 513419.67 -514989.25 -685.80791 27266.235 318.55379 1.2456749
|
|
760 28.28271 1069.6794 1657.3304 222.48899 -587.65098 602.19554 832.68475 153.62759 0 -575.90127 513395.19 -514995.45 28.38921 27277.988 317.17055 1.268719
|
|
780 28.996149 1035.0873 1654.5397 222.11435 -619.45236 585.73597 809.21796 152.24623 0 -573.92716 513400.09 -514992.82 -549.23892 27289.878 316.65381 1.2261365
|
|
800 29.675426 1040.0427 1664.7856 223.48982 -624.74286 604.87479 803.38738 148.64588 0 -581.4825 513396.97 -514997.14 530.67038 27299.723 318.5938 1.2825531
|
|
820 30.402455 1058.8049 1736.3913 233.10256 -677.58644 598.66467 784.93293 144.90816 0 -597.9166 513390.25 -514998.43 653.33362 27310.17 332.34765 1.2198792
|
|
840 31.118422 1045.2817 1676.2729 225.03194 -630.99122 612.88019 813.4753 148.32663 0 -579.43245 513373.31 -514999.55 -720.22991 27320.116 320.80475 1.2620189
|
|
860 31.799375 1020.82 1671.7525 224.4251 -650.93249 601.80247 814.81617 150.65389 0 -579.97174 513366.24 -515004.47 -498.60966 27326.379 319.94744 1.2404059
|
|
880 32.481784 989.86496 1624.1319 218.03225 -634.26695 614.48607 850.33389 145.79505 0 -574.15578 513329.88 -515000.6 644.59976 27330.958 310.79513 1.2948148
|
|
900 33.198209 951.41059 1655.2127 222.20471 -703.80214 612.33731 803.86098 146.44258 0 -578.12695 513314.46 -515002.78 -25.904297 27339.169 316.76616 1.2650626
|
|
920 33.878012 990.08562 1682.4801 225.86523 -692.39448 625.27768 804.9682 145.49836 0 -566.22584 513298.29 -515000.2 -208.28417 27347.438 322.01282 1.2196912
|
|
940 34.556311 974.83201 1654.4008 222.09571 -679.56876 644.46748 830.40192 142.42832 0 -571.21787 513274.72 -515000.37 -71.952805 27352.639 316.60661 1.2741508
|
|
960 35.269557 970.36001 1647.0909 221.11439 -676.73092 621.42437 860.53358 137.22199 0 -570.51798 513277.98 -515003.38 339.47273 27355.862 315.21012 1.2628848
|
|
980 35.951764 922.33531 1622.6042 217.82716 -700.2689 618.59396 850.9916 132.49991 0 -567.44171 513265.42 -515000.33 -3.755395 27360.701 310.51565 1.2635959
|
|
1000 36.662547 903.55733 1693.4113 227.3327 -789.854 615.39097 786.15607 135.3415 0 -548.74582 513226.2 -515004.2 -1219.6014 27365.318 324.08684 1.2699177
|
|
1020 37.341981 880.90138 1612.1831 216.42818 -731.2817 641.82697 825.92774 137.67854 0 -547.87626 513212.88 -515001.72 -125.90779 27364.725 308.51463 1.2712085
|
|
1040 38.019606 859.45089 1636.4941 219.69182 -777.04323 642.81093 781.73583 128.96061 0 -535.59867 513206.15 -515001.1 -135.59253 27365.446 313.17007 1.2829993
|
|
1060 38.725149 841.77495 1587.4484 213.10766 -745.67345 645.21049 847.89954 128.65218 0 -530.86511 513167.42 -515003.99 -78.288456 27368.183 303.75381 1.3158354
|
|
1080 39.38038 821.88019 1590.6204 213.53349 -768.74022 655.77353 810.91879 133.42328 0 -519.68745 513152.23 -515001.39 -104.67266 27368.299 304.3695 1.2980829
|
|
1100 40.035902 809.65728 1576.7543 211.67203 -767.09702 656.19162 822.82454 142.23371 0 -516.69506 513132.98 -515004.64 1031.9055 27367.566 301.722 1.273181
|
|
1120 40.726126 820.5289 1619.3681 217.39273 -798.83918 672.50004 801.37058 138.45512 0 -522.82421 513115.49 -515003.84 754.43464 27372.483 309.87476 1.3114682
|
|
1140 41.387774 841.02858 1618.789 217.315 -777.76045 662.62238 819.67645 137.92965 0 -530.61485 513139.41 -515006.78 -1113.1328 27379.657 309.76952 1.298026
|
|
1160 42.057621 817.85003 1643.6698 220.65512 -825.81977 662.19692 793.93829 135.32496 0 -560.64736 513151.2 -515007.83 -185.68314 27379.995 314.55458 1.262201
|
|
1180 42.715174 828.80176 1642.913 220.55353 -814.11124 676.87917 807.99197 132.86256 0 -551.49814 513123.1 -515003.45 -1104.1521 27375.422 314.43929 1.1926696
|
|
1200 43.406653 824.66892 1602.5917 215.14058 -777.92278 660.24947 818.58601 137.75245 0 -536.80435 513150.81 -515008.52 417.52586 27368.971 306.71463 1.1809397
|
|
1220 44.070962 793.59171 1650.4888 221.57054 -856.89708 643.52358 800.09599 140.67504 0 -559.82512 513124.22 -515005.59 -2053.0708 27364.593 315.86306 1.2592409
|
|
1240 44.763665 784.17746 1595.2933 214.1608 -811.11582 645.81703 823.62179 144.27417 0 -541.81494 513125.24 -515008.25 -522.45199 27354.125 305.31945 1.1717212
|
|
1260 45.426509 771.80674 1579.9594 212.1023 -808.15267 647.37467 839.39464 139.48231 0 -533.91983 513105.35 -515005.84 -236.36749 27340.092 302.33234 1.2827322
|
|
1280 46.090314 757.30829 1571.2053 210.9271 -813.89703 677.57798 806.17559 134.09538 0 -505.01959 513077.27 -515003.99 811.20493 27324.568 300.65658 1.2770862
|
|
1300 46.786592 784.63599 1620.5544 217.55198 -835.91837 658.42232 810.22801 135.68533 0 -515.37984 513080.18 -515005.05 -382.12012 27312.082 310.1031 1.3093104
|
|
1320 47.448243 775.54897 1628.6454 218.63816 -853.0964 663.39683 830.11901 133.1559 0 -535.66369 513055.76 -514999.87 -555.79114 27302.584 311.6778 1.2541558
|
|
1340 48.112453 748.355 1610.6902 216.22777 -862.33523 657.81748 804.32588 131.93735 0 -513.6202 513058.67 -515001.47 313.47767 27291.01 308.20033 1.3368285
|
|
1360 48.811392 751.32155 1595.4402 214.18052 -844.11861 657.51903 845.03718 137.87132 0 -513.62167 513031.45 -515002.37 -79.880845 27279.506 305.28326 1.321866
|
|
1380 49.475022 731.26314 1608.1608 215.88821 -876.89769 669.57446 814.19938 135.69586 0 -498.14752 513005.56 -515003.78 494.44462 27274.725 307.73144 1.2994877
|
|
1400 50.172106 710.15416 1589.3213 213.35909 -879.16715 684.55854 812.02642 130.05555 0 -491.32449 512986.97 -515001.46 -1873.3431 27271.561 304.096 1.3551531
|
|
1420 50.837606 696.15497 1589.6894 213.40851 -893.53445 692.24474 827.32888 125.48151 0 -496.67739 512958.77 -515000.68 -534.37168 27263.105 304.19764 1.2826528
|
|
1440 51.508246 698.08943 1637.5392 219.83212 -939.44977 695.24634 786.95383 130.67316 0 -494.65965 512945.4 -515003.07 -237.78467 27250.78 313.40258 1.2079267
|
|
1460 52.205405 699.73512 1625.071 218.15832 -925.33587 701.89168 802.08732 135.45068 0 -501.703 512938.62 -515001.68 28.171339 27240.652 310.98643 1.268512
|
|
1480 52.872982 689.70566 1597.6417 214.47607 -907.93608 674.72811 845.78451 136.8906 0 -497.50953 512935.14 -515002.97 -602.11556 27230.827 305.70908 1.3130701
|
|
1500 53.569404 691.1995 1561.7613 209.65929 -870.56183 692.08042 858.4753 135.61947 0 -493.28793 512938.1 -515001.55 -597.63867 27214.771 298.8608 1.2428754
|
|
1520 54.234223 674.25149 1622.6123 217.82825 -948.36077 668.17586 834.50429 135.26557 0 -517.17765 512934.73 -515003.86 -104.64931 27195.923 310.52105 1.2545913
|
|
1540 54.899103 660.26416 1645.0423 220.83937 -984.77813 693.47571 799.50207 124.8185 0 -510.40009 512910.64 -515002.81 -1254.5226 27176.861 314.81806 1.2613124
|
|
1560 55.595102 664.64562 1650.033 221.50935 -985.38737 697.98896 795.13498 120.20295 0 -510.91599 512918.67 -515006.46 -950.50992 27153.028 315.75626 1.3045633
|
|
1580 56.262 663.46124 1633.8238 219.33335 -970.36258 704.49765 795.17437 132.71647 0 -502.08537 512906.5 -515007.16 -205.86006 27124.708 312.66475 1.2676295
|
|
1600 56.928335 645.68029 1598.5467 214.59755 -952.86639 706.45777 828.29528 135.72398 0 -513.58629 512891.73 -515001.49 -1147.6441 27091.638 305.87496 1.3308059
|
|
1620 57.629507 637.7525 1562.3603 209.7397 -924.60782 721.14412 846.17365 136.34063 0 -517.2706 512894.92 -515005.91 -1271.6076 27054.822 298.95752 1.2851255
|
|
1640 58.297866 616.11852 1583.9447 212.63731 -967.82623 714.38783 803.96933 137.27846 0 -500.85436 512879.67 -515002.28 -1169.7751 27016.776 303.10683 1.2582529
|
|
1660 58.96682 632.47606 1599.1228 214.6749 -966.64675 723.96119 799.81022 125.78728 0 -480.98243 512865.44 -515000.66 -688.27485 26977.191 305.98571 1.3301015
|
|
1680 59.679934 614.14317 1630.4077 218.87475 -1016.2646 712.35781 795.2823 112.38484 0 -463.91464 512831.48 -515003.86 -303.49292 26939.363 311.98958 1.314989
|
|
1700 60.35184 607.54886 1616.1532 216.96114 -1008.6043 724.48093 799.01068 115.53655 0 -450.47755 512806.86 -515004.02 1086.8644 26904.035 309.27252 1.2786556
|
|
1720 61.066244 609.2294 1580.6054 212.18902 -971.37599 725.61177 813.06406 121.47504 0 -440.04715 512818.91 -515010.39 5.983342 26873.897 302.44224 1.3152539
|
|
1740 61.74157 625.35389 1606.0174 215.60047 -980.66354 721.92477 812.41005 127.04476 0 -435.05634 512799.07 -515006.06 333.20671 26849.324 307.31957 1.3017468
|
|
1760 62.417318 594.94962 1568.3514 210.54397 -973.40177 730.56559 805.35837 129.49326 0 -450.75311 512821.57 -515009.64 891.72675 26828.071 300.13536 1.2166782
|
|
1780 63.140649 600.36677 1620.4389 217.53648 -1020.0721 722.22052 795.19804 123.74183 0 -460.16037 512805.38 -515006.45 6.5230083 26812.903 310.0854 1.2989361
|
|
1800 63.824508 579.73219 1609.3524 216.04817 -1029.6202 711.53963 793.77661 123.12265 0 -451.25398 512797.31 -515004.11 -1303.7286 26799.27 307.96564 1.2860154
|
|
1820 64.545172 598.84205 1608.9687 215.99665 -1010.1266 714.09002 799.02749 122.43878 0 -453.90843 512813.78 -515005.56 632.28614 26785.698 307.91501 1.2325029
|
|
1840 65.22587 586.50951 1587.5928 213.12705 -1001.0833 727.94474 823.60521 129.12956 0 -460.11816 512780.21 -515001.85 1024.9885 26777.699 303.8049 1.2612311
|
|
1860 65.909234 575.80278 1557.8819 209.13849 -982.07909 727.5608 800.91998 138.66389 0 -454.06531 512808.05 -515003.21 -696.69404 26772.219 298.09238 1.3005467
|
|
1880 66.632258 611.28789 1604.6616 215.41846 -993.37373 737.40385 802.26484 139.2269 0 -450.63031 512780.24 -515001.88 -40.643962 26765.841 307.08153 1.2507275
|
|
1900 67.314627 606.24473 1611.9641 216.39878 -1005.7194 718.10757 783.64683 141.16739 0 -478.54415 512835.51 -515005.61 564.61472 26761.053 308.45922 1.3025385
|
|
1920 67.997687 622.32128 1652.1009 221.78697 -1029.7797 709.21175 808.86628 140.79666 0 -489.67469 512806.75 -515005.73 -2045.2966 26762.21 316.16296 1.280607
|
|
1940 68.720055 585.91734 1580.5482 212.18134 -994.63085 701.86656 823.41307 141.76963 0 -476.56128 512820.97 -515006.09 -1477.9457 26758.847 302.44297 1.2879495
|
|
1960 69.400974 599.23183 1573.8307 211.27954 -974.59884 703.80549 834.20676 141.74855 0 -473.96154 512825.62 -515006.02 -555.31861 26748.97 301.16698 1.2604779
|
|
1980 70.082469 604.67649 1570.9488 210.89266 -966.27229 709.67328 842.22196 142.29376 0 -479.29842 512823.2 -515004.37 220.13578 26738.567 300.59944 1.2956585
|
|
2000 70.804962 610.11958 1559.2324 209.31979 -949.11278 723.21777 823.79015 145.64191 0 -461.27302 512827.63 -515008.12 -226.50414 26731.515 298.36269 1.2739114
|
|
Loop time of 70.805 on 1 procs for 2000 steps with 3000 atoms
|
|
|
|
Performance: 1.220 ns/day, 19.668 hours/ns, 28.247 timesteps/s
|
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 46.358 | 46.358 | 46.358 | 0.0 | 65.47
|
|
Bond | 1.8097 | 1.8097 | 1.8097 | 0.0 | 2.56
|
|
Kspace | 10.643 | 10.643 | 10.643 | 0.0 | 15.03
|
|
Neigh | 1.8814 | 1.8814 | 1.8814 | 0.0 | 2.66
|
|
Comm | 0.38412 | 0.38412 | 0.38412 | 0.0 | 0.54
|
|
Output | 0.008601 | 0.008601 | 0.008601 | 0.0 | 0.01
|
|
Modify | 9.6728 | 9.6728 | 9.6728 | 0.0 | 13.66
|
|
Other | | 0.04689 | | | 0.07
|
|
|
|
Nlocal: 3000 ave 3000 max 3000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 10022 ave 10022 max 10022 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 721937 ave 721937 max 721937 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 721937
|
|
Ave neighs/atom = 240.646
|
|
Ave special neighs/atom = 10.5
|
|
Neighbor list builds = 49
|
|
Dangerous builds = 0
|
|
Total wall time: 0:01:10
|