278 lines
28 KiB
Groff
278 lines
28 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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dihedral_style opls
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
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kspace_style pppm 1.0e-4
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comm_modify vel yes
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read_data data.ethanol
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orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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3000 atoms
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scanning bonds ...
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5 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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9 = max dihedrals/atom
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reading bonds ...
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2750 bonds
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reading angles ...
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3250 angles
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reading dihedrals ...
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3000 dihedrals
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5 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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10 = max # of 1-4 neighbors
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11 = max # of special neighbors
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pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
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pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
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pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
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pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
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pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
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pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
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pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
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pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
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pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
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pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
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pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
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pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
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pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
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pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
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pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
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pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
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pair_coeff 1 1 thole 2.051000
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pair_coeff 1 2 thole 1.580265
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pair_coeff 1 4 thole 1.416087
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pair_coeff 1 6 thole 2.051000
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pair_coeff 1 7 thole 1.580265
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pair_coeff 1 8 thole 1.416087
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pair_coeff 2 2 thole 1.217570
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pair_coeff 2 4 thole 1.091074
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pair_coeff 2 6 thole 1.580265
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pair_coeff 2 7 thole 1.217570
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pair_coeff 2 8 thole 1.091074
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pair_coeff 4 4 thole 0.977720
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pair_coeff 4 6 thole 1.416087
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pair_coeff 4 7 thole 1.091074
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pair_coeff 4 8 thole 0.977720
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pair_coeff 6 6 thole 2.051000
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pair_coeff 6 7 thole 1.580265
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pair_coeff 6 8 thole 1.416087
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pair_coeff 7 7 thole 1.217570
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pair_coeff 7 8 thole 1.091074
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pair_coeff 8 8 thole 0.977720
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group gETHANOL molecule 1:250
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3000 atoms in group gETHANOL
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group gATOMS type 1 2 3 4 5
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2250 atoms in group gATOMS
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group gDRUDES type 6 7 8
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750 atoms in group gDRUDES
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neighbor 2.0 bin
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variable vTEMP equal 300.0
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variable vTEMP_D equal 1.0
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variable vPRESS equal 1.0
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velocity gATOMS create ${vTEMP} 12345
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velocity gATOMS create 300 12345
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velocity gDRUDES create ${vTEMP_D} 12345
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velocity gDRUDES create 1 12345
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fix fDRUDE all drude C C N C N D D D
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fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
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250 = # of size 2 clusters
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250 = # of size 3 clusters
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250 = # of size 4 clusters
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0 = # of frozen angles
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fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
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fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
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fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
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fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
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fix fNPH all nph iso 1 ${vPRESS} 500.0
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fix fNPH all nph iso 1 1 500.0
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compute cTEMP all temp/drude
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thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
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thermo 20
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timestep 0.5
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run 2000
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
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G vector (1/distance) = 0.379738
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grid = 30 30 30
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0289979
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estimated relative force accuracy = 8.73262e-05
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using double precision FFTs
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3d grid and FFT values/proc = 17908 7200
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Rebuild special list taking Drude particles into account
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Old max number of 1-2 to 1-4 neighbors: 11
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New max number of 1-2 to 1-4 neighbors: 11 (+0)
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 10
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ghost atom cutoff = 10
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binsize = 5, bins = 6 6 6
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair lj/cut/coul/long, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) pair thole, perpetual, skip from (1)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 15.7 | 15.72 | 15.75 Mbytes
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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]
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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
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20 0.24885726 10977.523 5649.4234 758.40916 5328.0995 2062.3542 2228.2406 127.20787 0 1716.2655 514097.62 -514903.59 75540.788 22441.711 900.66455 425.71754
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40 0.52037597 8971.222 5307.0197 712.44303 3664.2023 1468.3101 1727.552 263.87374 0 1220.3688 513944.03 -514959.93 46704.125 23047.094 909.55742 251.59686
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60 0.7807281 7598.3479 4774.3053 640.92856 2824.0427 1194.6424 1771.6653 314.85756 0 553.7151 513952.94 -514963.78 37329.2 23513.994 850.78607 150.29302
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80 1.1572349 6500.0058 4632.0732 621.83456 1867.9325 914.32396 1444.2432 317.24546 0 213.11185 513930.12 -514951.11 33256.762 23919.646 847.27963 94.966975
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100 1.4178512 5591.472 4319.1968 579.83234 1272.2752 772.47756 1235.8385 306.35435 0 -56.189361 513990.32 -514976.52 21842.59 24315.598 802.33641 59.89227
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120 1.6625795 4952.7621 3881.7096 521.1017 1071.0525 630.88446 1260.1912 299.84296 0 -147.16305 514014.9 -514987.6 17191.638 24657.729 728.78527 35.811873
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140 1.8984792 4373.9331 3440.7548 461.90553 933.1783 670.28429 1238.1308 300.44834 0 -260.57044 513963.56 -514978.68 17252.83 24939.26 649.60264 23.329745
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160 2.1378865 3923.229 3251.2581 436.46647 671.97091 632.15143 1144.4146 307.32283 0 -436.68046 514014.07 -514989.31 17845.825 25185.451 617.37678 13.751529
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180 2.3720722 3558.1557 3060.4382 410.84977 497.71755 621.70998 1085.8204 297.1556 0 -495.34468 513968.54 -514980.16 9885.361 25415.428 582.93783 8.7536435
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200 2.6049569 3228.4936 2864.4301 384.53659 364.06344 591.33636 1077.5366 257.50944 0 -521.78289 513950.34 -514990.87 5925.7217 25605.563 546.61818 5.8335105
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220 2.8426785 2922.7424 2668.2075 358.19461 254.5349 552.38924 1045.2135 238.94168 0 -548.4004 513955.45 -514989.06 7136.0052 25761.984 509.82785 3.9098309
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240 3.1155882 2721.0612 2574.2915 345.58681 146.76969 547.99652 1035.0606 226.51837 0 -609.21222 513928.45 -514982.05 6971.5001 25907.597 492.18737 3.0535008
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260 3.3265111 2525.7518 2460.9077 330.36557 64.844061 536.78625 1022.3311 211.32544 0 -633.92783 513919.8 -514991.47 4534.5804 26040.845 470.74694 2.3688839
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280 3.5478129 2338.039 2324.3983 312.03981 13.640708 519.09042 970.16233 197.76897 0 -621.27548 513937.32 -514989.43 2909.3322 26151.714 444.74626 1.9753672
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300 3.7687361 2194.851 2189.0474 293.86956 5.8036062 530.74509 982.33557 190.99311 0 -652.24555 513946.83 -514992.86 4224.0345 26246.212 418.93917 1.6487718
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320 3.9801922 2045.4487 2132.0617 286.21949 -86.613049 531.53518 935.90803 188.46605 0 -683.41226 513935.36 -514994.47 1710.734 26338.321 408.05555 1.5540687
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340 4.1992741 1929.4058 2083.452 279.69387 -154.04619 509.02677 906.15126 186.62933 0 -668.19644 513908.44 -514996.09 2736.2098 26423.379 398.77795 1.4580758
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360 4.4171088 1853.7062 1992.5995 267.49733 -138.89334 525.34864 891.90355 178.21101 0 -654.64078 513920.99 -515000.71 3816.7092 26502.12 381.4127 1.3381612
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380 4.6217661 1760.9358 1947.0158 261.37793 -186.07997 516.89889 919.58404 172.53796 0 -676.7004 513879.46 -514997.86 2960.1316 26580.115 372.6985 1.2814406
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400 4.8376818 1687.8988 1905.9227 255.86137 -218.0239 535.53769 922.01769 176.20545 0 -684.03744 513833.88 -515001.63 1297.7806 26648.895 364.81828 1.2874209
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420 5.0580292 1605.7787 1889.0825 253.60065 -283.30381 517.08427 857.72563 180.14818 0 -663.15367 513826.27 -515001.38 2609.7387 26710.911 361.58795 1.2934789
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440 5.2613502 1518.1412 1794.5719 240.91304 -276.43077 531.12246 893.04683 188.1283 0 -667.41934 513778.75 -515000.06 1448.9344 26771.955 343.49864 1.2323194
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460 5.474973 1455.6369 1796.1847 241.12955 -340.54775 527.17043 846.65061 188.73693 0 -650.46422 513749.2 -515001.84 161.63078 26825.587 343.80003 1.2432983
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480 5.6766918 1423.3951 1780.4686 239.01974 -357.07349 555.37302 861.62016 179.25213 0 -642.3686 513685.22 -514996.17 1728.4109 26870.018 340.77367 1.2753301
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500 5.8963647 1414.5107 1792.5124 240.63656 -378.00171 562.06965 865.1732 172.51081 0 -638.43613 513657.38 -514996.7 2852.5688 26914.25 343.08652 1.2642269
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520 6.1024427 1359.8646 1801.0839 241.78725 -441.21931 573.29268 804.68005 169.59419 0 -635.98014 513644.06 -514996.86 917.97283 26965.499 344.72952 1.264948
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540 6.3182905 1320.129 1763.768 236.77776 -443.63898 564.54015 851.18104 169.65891 0 -632.69528 513601.13 -514997.45 393.78094 27008.775 337.59196 1.2311182
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560 6.5340965 1288.8769 1741.0597 233.72927 -452.18283 588.80641 843.7906 164.29947 0 -639.61003 513594.25 -515003.72 2022.6586 27046.802 333.24957 1.2004945
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580 6.738924 1250.8612 1701.7462 228.45162 -450.88502 575.95012 877.76059 153.10544 0 -632.21312 513575.06 -515000.54 319.43567 27087.59 325.68988 1.258461
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600 6.9839265 1237.7875 1721.861 231.15193 -484.0735 586.2774 851.82884 147.45104 0 -635.34134 513566.1 -515000.39 -1495.8007 27125.397 329.56435 1.2147693
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620 7.1886187 1255.6883 1741.6598 233.80983 -485.97147 593.81316 838.06474 152.61844 0 -618.48814 513546.09 -514998.07 -239.76675 27153.275 333.35756 1.2207133
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640 7.403686 1231.453 1734.6085 232.86323 -503.15553 592.94732 847.14537 157.31902 0 -622.72191 513517.06 -514994.9 1262.739 27174.105 331.96914 1.3100227
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660 7.6087363 1205.9453 1720.7921 231.00844 -514.84686 605.97637 844.61854 156.72343 0 -608.38182 513480.7 -514994.48 541.26917 27199.495 329.34901 1.2412012
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680 7.8241618 1168.82 1693.3809 227.32862 -524.5609 610.91696 859.82389 152.3176 0 -616.40743 513464.95 -514996.17 -529.37821 27221.433 324.05587 1.3283313
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700 8.0318077 1139.7968 1686.9214 226.46146 -547.12461 600.49589 835.94756 154.05863 0 -606.7429 513467.63 -514998.52 679.06473 27236.703 322.81056 1.3423643
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720 8.2363923 1092.9537 1676.7232 225.09239 -583.76953 599.79941 810.70949 154.32485 0 -586.40642 513433.08 -514995.27 -585.69662 27255.925 320.84689 1.3625931
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740 8.4505181 1128.5561 1686.198 226.36434 -557.64189 608.39888 814.40376 148.31341 0 -576.35219 513440.47 -514992.87 1244.5446 27274.826 322.70284 1.2739521
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760 8.6553326 1117.7278 1739.2464 233.48585 -621.51863 612.4462 767.55338 143.8046 0 -557.71655 513408.23 -514995.84 1093.5729 27295.505 332.85864 1.3081834
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780 8.8741109 1106.8963 1694.5955 227.49166 -587.69917 621.94129 814.60472 148.54444 0 -544.5269 513368.24 -514996.5 1020.894 27319.829 324.31438 1.2670368
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800 9.0792463 1119.8416 1718.8899 230.75307 -599.04828 615.79521 822.09893 150.20192 0 -544.21016 513354.51 -514997.44 -145.29684 27346.503 328.96744 1.27833
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820 9.2923503 1100.7099 1661.8207 223.0918 -561.11086 634.74953 843.11877 146.78045 0 -554.19608 513367.17 -514998.73 1869.737 27372.705 318.03624 1.2563109
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840 9.4957469 1050.0874 1692.7796 227.24789 -642.69222 601.30056 816.98683 139.43809 0 -553.50651 513352.19 -514999.1 1348.2664 27400.511 323.96534 1.2729707
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860 9.7094629 1042.7553 1659.2043 222.74056 -616.44901 621.75625 821.47309 138.21191 0 -555.05691 513354.19 -514997.03 -727.5674 27429.255 317.50236 1.3339135
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880 9.9195423 1033.8676 1659.2249 222.74333 -625.35739 603.51906 847.42057 149.36712 0 -565.95565 513337.79 -514997.5 -313.44149 27451.297 317.53888 1.2570577
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900 10.142613 1033.7624 1637.6339 219.84483 -603.87149 622.06547 811.88787 155.52952 0 -542.52312 513343.54 -514994.37 1047.3137 27471.84 313.40683 1.2403795
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920 10.345829 1008.6446 1641.2497 220.33024 -632.60508 603.07732 856.65655 154.41458 0 -548.68151 513295.17 -514993.24 103.24221 27494.927 314.0879 1.2685922
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940 10.547752 1014.9632 1643.6054 220.64648 -628.64224 651.79962 816.08408 149.02041 0 -527.85081 513276.54 -514994.23 -364.67163 27515.823 314.56245 1.2150283
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960 10.760628 1032.4206 1694.3296 227.45598 -661.90901 631.32636 826.29861 143.25116 0 -525.82257 513258.93 -514995.89 1416.1446 27534.39 324.25519 1.2878583
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980 10.96867 997.2143 1637.471 219.82297 -640.25673 649.17389 840.91105 145.10691 0 -527.22384 513248.84 -514997.07 1027.4324 27556.624 313.33467 1.3359011
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1000 11.181152 980.70328 1679.6252 225.48198 -698.92196 616.29851 808.49173 143.96963 0 -518.492 513246.09 -514995.28 328.95214 27580.508 321.45785 1.23763
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1020 11.385127 964.62633 1655.3416 222.22201 -690.71527 637.09502 844.75137 135.25445 0 -525.02956 513212.27 -514995.06 80.148272 27602.021 316.79063 1.2656102
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1040 11.594135 956.01316 1683.0451 225.94108 -727.03194 631.81212 818.33077 128.9891 0 -520.68359 513210.27 -514995.75 470.78306 27620.292 322.12502 1.2135338
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1060 11.787688 933.22039 1693.9231 227.4014 -760.70274 646.39135 803.29817 130.04881 0 -528.24124 513182.71 -514994.91 239.4629 27638.164 324.20286 1.2314242
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1080 12.019302 924.08701 1655.3855 222.2279 -731.29849 657.61421 824.59227 129.04796 0 -511.96678 513168.73 -514999.31 303.67371 27653.716 316.81728 1.223067
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1100 12.213108 898.91261 1623.3761 217.93078 -724.46344 664.01917 828.5969 133.99752 0 -516.0614 513164.69 -514999.71 -222.62542 27666.941 310.68427 1.2153994
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1120 12.41604 853.75082 1604.1305 215.34715 -750.37966 641.42123 819.9451 135.53827 0 -522.84677 513174.17 -514998.61 -712.60931 27680.156 306.99082 1.2247886
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1140 12.609285 856.11685 1597.8188 214.49984 -741.70197 667.36627 802.82977 138.4139 0 -519.32453 513168.41 -514999.4 -102.39627 27691.615 305.78084 1.224836
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1160 12.804644 841.06502 1588.8444 213.29507 -747.7794 639.48731 820.18846 145.23411 0 -514.61341 513163.68 -515001.76 -1183.509 27699.206 304.05355 1.2408942
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1180 13.054664 860.51613 1621.2063 217.6395 -760.69016 641.94901 812.05607 135.63519 0 -518.65348 513173.02 -515004.7 281.47746 27701.81 310.24087 1.2817118
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1200 13.250304 837.02718 1605.8013 215.57145 -768.77412 647.08878 819.62137 134.70383 0 -535.25329 513169.92 -515004.85 -741.61789 27704.108 307.27044 1.3202509
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1220 13.454972 847.88424 1630.4606 218.88185 -782.57635 632.73877 814.55949 134.45986 0 -543.58866 513187.28 -515008.03 301.16905 27705.337 312.02884 1.2480776
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1240 13.650697 847.8463 1613.1526 216.55833 -765.3063 657.26308 817.09263 131.44411 0 -533.77746 513168.85 -515006.17 -1738.246 27705.837 308.69599 1.2825009
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1260 13.848417 864.10938 1604.3359 215.37473 -740.22655 654.64386 830.80471 136.50167 0 -518.80899 513162.82 -515006.19 -457.58037 27701.516 306.99469 1.3056189
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1280 14.058141 892.58539 1622.354 217.79358 -729.76865 654.56025 853.72132 146.37045 0 -502.50853 513124.64 -515006.56 1617.9621 27698.218 310.47185 1.2538957
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1300 14.25655 910.15714 1649.6144 221.45317 -739.4573 669.55948 824.60696 152.88156 0 -495.91044 513118.29 -515008.89 -947.37179 27701.819 315.68715 1.2786016
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1320 14.462712 881.86464 1653.5515 221.98169 -771.68682 667.15825 811.67934 146.31009 0 -501.83979 513113.06 -515008.06 -836.07194 27703.296 316.44487 1.2716419
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|
1340 14.66221 870.89257 1685.0409 226.20901 -814.14836 639.83879 820.7611 137.05399 0 -502.59799 513100.73 -515009.93 1322.9199 27705.806 322.51431 1.1950205
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|
1360 14.876581 853.37228 1650.3504 221.55197 -796.97814 646.59807 828.89771 128.53685 0 -518.68585 513127.01 -515009.33 -685.77178 27711.07 315.84173 1.2552323
|
|
1380 15.07645 846.05537 1652.3957 221.82654 -806.34037 655.80177 845.42057 123.99858 0 -508.17399 513084.95 -515008.34 -1611.4393 27715.739 316.20591 1.3081133
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|
1400 15.290876 845.61911 1643.3419 220.6111 -797.72277 681.7704 794.40988 122.51167 0 -491.96431 513103.8 -515008.25 1340.3832 27715.764 314.49703 1.249787
|
|
1420 15.489104 803.39863 1630.1296 218.83742 -826.73099 671.35628 807.63619 122.01003 0 -484.93762 513065.22 -515008.01 1599.9415 27715.83 311.97673 1.2205741
|
|
1440 15.695448 798.11794 1586.2583 212.94789 -788.14035 691.5246 832.65594 120.76201 0 -465.82995 513043.17 -515010.42 693.27083 27722.616 303.53977 1.2829192
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|
1460 15.91282 786.25408 1614.9027 216.79327 -828.64859 657.62541 813.69119 123.75957 0 -476.8708 513064.69 -515011.54 411.32225 27731.39 309.03286 1.2785029
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|
1480 16.12012 763.25782 1608.2178 215.89585 -844.95995 668.25992 798.0135 125.60791 0 -501.0795 513074.18 -515009.94 -210.6788 27739.429 307.75344 1.2722038
|
|
1500 16.31711 742.2781 1642.6489 220.51807 -900.3708 642.57755 747.85628 128.7751 0 -506.59888 513093.85 -515006.83 657.03263 27745.692 314.34071 1.3056262
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|
1520 16.523088 729.1993 1560.7352 209.52153 -831.53586 684.2385 779.3475 135.75119 0 -498.45899 513072.79 -515005.21 64.426284 27753.859 298.64905 1.276366
|
|
1540 16.719949 744.18971 1581.6321 212.32685 -837.44244 684.68705 806.72314 139.08406 0 -507.07664 513045.21 -515006.07 -1592.594 27760.726 302.65236 1.2826649
|
|
1560 16.955894 732.25034 1589.2114 213.34434 -856.96111 671.90468 790.0602 135.77523 0 -516.63197 513069.7 -515007.77 -483.90212 27760.814 304.08818 1.324249
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|
1580 17.152081 767.01867 1612.3153 216.44593 -845.29663 682.6108 787.28261 132.5621 0 -507.32097 513069.61 -515010.04 -555.1036 27759.537 308.50615 1.3501402
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|
1600 17.357651 765.40129 1608.2406 215.89892 -842.8393 685.49537 792.49876 133.14916 0 -503.66586 513056.44 -515006.76 205.34219 27753.467 307.76245 1.2628065
|
|
1620 17.55409 772.17408 1631.4594 219.01594 -859.28536 668.94991 789.22477 139.7312 0 -488.80931 513038.28 -515006.66 869.15057 27745.263 312.19213 1.312809
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|
1640 17.750204 790.00313 1585.8898 212.89842 -795.88666 698.581 834.90324 141.30234 0 -480.2032 513014.32 -515004.79 425.63098 27741.564 303.48802 1.2388328
|
|
1660 17.9655 747.54165 1583.9657 212.64013 -836.4241 681.84949 818.22116 144.32659 0 -480.9488 513005 -515004.87 393.07342 27741.508 303.09446 1.2953283
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|
1680 18.160659 733.30069 1561.2237 209.58711 -827.92298 700.21145 825.04894 140.46392 0 -471.32136 512986.07 -515008.4 358.86819 27742.435 298.74386 1.2734665
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|
1700 18.356133 711.44468 1578.4996 211.90632 -867.05487 695.93174 805.45219 136.97231 0 -472.62368 512976.67 -515009.46 536.5943 27744.152 302.06506 1.2553362
|
|
1720 18.560144 721.96636 1575.331 211.48095 -853.36463 702.17681 830.22534 135.88637 0 -477.83518 512966.99 -515010.81 -645.91282 27748.165 301.45254 1.2652763
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|
1740 18.756074 711.63956 1586.0957 212.92606 -874.45612 689.4748 798.79974 136.08847 0 -473.58719 512984.43 -515009.66 -1624.8445 27748.356 303.52048 1.2551975
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|
1760 18.958437 724.24881 1594.573 214.0641 -870.32418 693.92297 821.07919 134.86949 0 -499.044 512991.53 -515012.68 -67.704697 27743.489 305.14895 1.2473787
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|
1780 19.161341 715.10685 1646.5039 221.03559 -931.39709 696.96446 758.9442 137.66678 0 -506.22154 512995.87 -515014.62 -40.253747 27743.38 315.10841 1.2414332
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|
1800 19.355029 729.61134 1620.3158 217.51995 -890.70444 705.93766 795.61246 140.68696 0 -489.30347 512967.54 -515011.18 -766.11724 27742.605 310.0618 1.2972844
|
|
1820 19.55902 729.31305 1608.8589 215.98192 -879.54588 679.10327 811.20714 148.4305 0 -487.995 512981.33 -515011.62 -171.78807 27733.221 307.90957 1.1975335
|
|
1840 19.753109 755.00585 1604.0683 215.33881 -849.06248 704.5529 836.72831 145.47772 0 -486.71807 512964.36 -515013.46 214.63499 27724.953 306.97134 1.2429474
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|
1860 19.967638 750.425 1611.9697 216.39953 -861.54467 681.08979 817.41958 140.85922 0 -481.23461 512994.18 -515013.86 458.39691 27723.378 308.4884 1.2369562
|
|
1880 20.162438 731.26375 1599.4322 214.71642 -868.16842 699.34308 809.01864 139.89206 0 -501.58244 512999.06 -515013.9 -1549.9632 27725.425 306.09592 1.211311
|
|
1900 20.356956 708.62541 1610.6874 216.22739 -902.06199 683.06943 810.51769 134.55613 0 -508.02851 512990.33 -515012.5 675.39868 27720.583 308.23181 1.2620963
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|
1920 20.560648 703.81181 1586.8847 213.03199 -883.0729 690.93049 825.78591 131.84894 0 -498.42445 512977.68 -515010.9 367.15667 27713.888 303.69961 1.1917227
|
|
1940 20.754765 701.93422 1590.5107 213.51875 -888.57645 687.55932 818.62417 128.12087 0 -485.00453 512971.02 -515008.9 1457.2723 27711.175 304.3668 1.2586653
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|
1960 20.966151 702.58467 1615.2174 216.83553 -912.63277 695.227 811.79161 131.25635 0 -468.08028 512925.61 -515008.44 812.93978 27708.617 309.10899 1.2402714
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|
1980 21.169778 704.12312 1614.6957 216.76549 -910.5726 710.51045 811.95687 140.34792 0 -452.87904 512887.51 -515008.02 -604.37886 27705.003 309.00871 1.242271
|
|
2000 21.363046 700.52702 1604.4991 215.39664 -903.9721 726.08016 810.67383 139.90807 0 -443.00664 512870.59 -515008.22 148.09738 27699.21 307.02152 1.3180547
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|
Loop time of 21.3631 on 4 procs for 2000 steps with 3000 atoms
|
|
|
|
Performance: 4.044 ns/day, 5.934 hours/ns, 93.619 timesteps/s
|
|
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
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|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 10.835 | 11.289 | 12.258 | 17.2 | 52.85
|
|
Bond | 0.4537 | 0.48285 | 0.50792 | 3.1 | 2.26
|
|
Kspace | 4.2572 | 5.2354 | 5.6853 | 25.4 | 24.51
|
|
Neigh | 0.54701 | 0.5472 | 0.54747 | 0.0 | 2.56
|
|
Comm | 0.60596 | 0.64067 | 0.67884 | 3.8 | 3.00
|
|
Output | 0.0058618 | 0.0073152 | 0.011671 | 2.9 | 0.03
|
|
Modify | 2.769 | 2.9549 | 3.1306 | 8.9 | 13.83
|
|
Other | | 0.2055 | | | 0.96
|
|
|
|
Nlocal: 750 ave 757 max 742 min
|
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
Nghost: 5838 ave 5894 max 5784 min
|
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
|
Neighs: 175398 ave 186533 max 165750 min
|
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
|
|
Total # of neighbors = 701594
|
|
Ave neighs/atom = 233.865
|
|
Ave special neighs/atom = 10.5
|
|
Neighbor list builds = 53
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:21
|