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LAMMPS (27 Mar 2011)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 1 by 1 processor grid
21 atoms
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 2.21676 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -2047.6193 -2047.6193 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57917 0 177.96195
10 3.6258172 -2047.9367 -2047.7206 -299.3677 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191
20 3.4854377 -2048.066 -2047.8582 475.16845 -3288.1127 -47.135109 38.410455 0 64.729982 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238
30 2.5137626 -2047.6832 -2047.5333 -338.78448 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571
40 3.0282685 -2047.891 -2047.7104 30.336594 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405
50 1.9909741 -2047.6767 -2047.558 -711.0059 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323
60 3.0218387 -2047.8023 -2047.6221 885.14837 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716178 1332.8811 -253.48777 0 179.20626
70 3.7978262 -2048.011 -2047.7846 -398.03835 -3284.608 -48.012566 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647
80 3.7467427 -2047.9462 -2047.7229 225.47962 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726
90 2.6678279 -2047.73 -2047.571 -443.01207 -3285.3945 -48.014399 38.024282 0 64.621004 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454
100 2.767748 -2047.8632 -2047.6981 -203.1842 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438
Loop time of 0.487912 on 1 procs for 100 steps with 21 atoms
Pair time (%) = 0.484811 (99.3644)
Neigh time (%) = 0.00102997 (0.211097)
Comm time (%) = 0.000718117 (0.147182)
Outpt time (%) = 0.00103259 (0.211635)
Other time (%) = 0.000320435 (0.0656747)
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1110 ave 1110 max 1110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1110
Ave neighs/atom = 52.8571
Neighbor list builds = 10
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# REAX potential for RDX system
# this run is equivalent to GRASP testreax
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 2 by 2 processor grid
21 atoms
# reax args: hbcut hbnewflag tripflag precision
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 2.43838 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -2047.6191 -2047.6191 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57915 0 177.9621
10 3.6258172 -2047.9367 -2047.7206 -299.36779 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191
20 3.4854376 -2048.066 -2047.8582 475.16825 -3288.1127 -47.135109 38.410455 0 64.729981 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238
30 2.5137626 -2047.6832 -2047.5333 -338.78457 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571
40 3.0282685 -2047.891 -2047.7104 30.336595 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405
50 1.9909741 -2047.6767 -2047.558 -711.00594 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323
60 3.0218388 -2047.8023 -2047.6221 885.1484 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716179 1332.8811 -253.48777 0 179.20626
70 3.797826 -2048.011 -2047.7846 -398.03857 -3284.608 -48.012567 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647
80 3.7467426 -2047.9462 -2047.7229 225.47933 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726
90 2.6678279 -2047.73 -2047.571 -443.01212 -3285.3945 -48.014399 38.024282 0 64.621005 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454
100 2.767748 -2047.8632 -2047.6981 -203.18448 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438
Loop time of 0.379835 on 4 procs for 100 steps with 21 atoms
Pair time (%) = 0.260089 (68.4743)
Neigh time (%) = 0.000309467 (0.0814741)
Comm time (%) = 0.117555 (30.9489)
Outpt time (%) = 0.00158453 (0.417162)
Other time (%) = 0.000297129 (0.0782258)
Nlocal: 5.25 ave 14 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 355.5 ave 433 max 282 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 305 ave 784 max 0 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 1220
Ave neighs/atom = 58.0952
Neighbor list builds = 10
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# REAX potential for TATB system
# this run is equivalent to GRASP testtatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 1 by 1 processor grid
384 atoms
# N.B. to match reax/c, set hbnewflag = 1
# reax args: hbcut hbnewflag tripflag precision
#pair_style reax 10.0 1 1 1.0e-6
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 6.71068 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -44977.462 -44977.462 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.6163
1 1.5362501 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547
2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1947 0 4321.4587
3 13.798172 -44993.225 -44977.472 356972.83 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.603 0 4322.6325
4 24.486471 -45005.44 -44977.485 361762.17 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6643 0 4324.4241
5 38.17262 -45021.065 -44977.486 367944.35 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1551 0 4326.5837
6 54.814793 -45040.072 -44977.492 375525.24 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.2602 0 4329.2785
7 74.361854 -45062.565 -44977.67 384488.11 -65979.036 56.14069 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.9043 0 4332.4333
8 96.753115 -45088.134 -44977.676 394820.42 -66006.012 70.856555 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1781 0 4336.151
9 121.91206 -45116.369 -44977.188 406680.23 -66036.769 87.771045 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9824 0 4340.3188
10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3928 0 4345.02
11 180.18901 -45182.93 -44977.217 433126.48 -66109.859 128.51815 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3936 0 4350.2365
12 213.10176 -45220.695 -44977.407 447323.77 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94885 -3653.2385 -442.47944 -521.6355 25269.085 -6441.9987 0 4355.9833
13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2213 0 4362.2746
14 285.77131 -45303.579 -44977.328 474776.65 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0633 0 4369.1114
15 325.13312 -45348.554 -44977.365 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.5342 0 4376.504
16 366.14805 -45395.422 -44977.409 493592.8 -66361.841 274.33138 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6447 0 4384.466
17 408.43184 -45443.752 -44977.466 495609.06 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3973 0 4392.998
18 451.48082 -45492.968 -44977.535 489764.64 -66488.965 350.96361 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.48 -6494.7905 0 4402.1013
19 494.65084 -45542.336 -44977.618 473698.75 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.8237 0 4411.777
20 537.15237 -45590.95 -44977.71 445393.53 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4576 0 4421.9908
21 578.07544 -45637.77 -44977.81 403759.01 -66698.344 482.89589 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7434 0 4432.792
22 616.45505 -45681.683 -44977.907 349235.79 -66769.835 530.15195 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6381 0 4444.143
23 651.3754 -45721.629 -44977.987 284158.55 -66840.508 578.34297 651.92981 0 1923.441 5.1243532 -373.56052 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0384 0 4455.9487
24 682.06338 -45756.048 -44977.37 211816.13 -66909.459 627.03832 654.45076 0 1923.9682 5.0492645 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6570.0032 0 4468.2687
25 708.05182 -45785.744 -44977.396 138937.29 -66976.018 675.86582 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4413 0 4481.0194
Loop time of 8.51769 on 1 procs for 25 steps with 384 atoms
Pair time (%) = 8.43445 (99.0227)
Neigh time (%) = 0.0736611 (0.864802)
Comm time (%) = 0.00435424 (0.05112)
Outpt time (%) = 0.00265884 (0.0312156)
Other time (%) = 0.00256538 (0.0301183)
Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7559 ave 7559 max 7559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 286819 ave 286819 max 286819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 286819
Ave neighs/atom = 746.924
Neighbor list builds = 5
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# REAX potential for TATB system
# this run is equivalent to GRASP testtatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 2 by 2 processor grid
384 atoms
# N.B. to match reax/c, set hbnewflag = 1
# reax args: hbcut hbnewflag tripflag precision
#pair_style reax 10.0 1 1 1.0e-6
pair_style reax 10.0 0 1 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 3.32015 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -44977.461 -44977.461 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.617
1 1.5362502 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547
2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1946 0 4321.4586
3 13.798172 -44993.222 -44977.469 356972.83 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.6018 0 4322.6343
4 24.486472 -45005.435 -44977.48 361762.2 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6504 0 4324.4149
5 38.17262 -45021.065 -44977.485 367944.29 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1788 0 4326.6082
6 54.814793 -45040.077 -44977.498 375525.32 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.2291 0 4329.2422
7 74.361855 -45062.564 -44977.668 384488.1 -65979.036 56.14069 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.9069 0 4332.4373
8 96.753116 -45088.134 -44977.676 394820.42 -66006.012 70.856556 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1802 0 4336.1534
9 121.91207 -45116.368 -44977.187 406680.22 -66036.769 87.771046 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9915 0 4340.3289
10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3929 0 4345.02
11 180.18901 -45182.929 -44977.217 433126.49 -66109.859 128.51816 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3961 0 4350.2395
12 213.10176 -45220.694 -44977.407 447323.76 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94884 -3653.2385 -442.47944 -521.6355 25269.085 -6442.0014 0 4355.9864
13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2199 0 4362.2727
14 285.77131 -45303.579 -44977.328 474776.65 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0638 0 4369.1122
15 325.13312 -45348.553 -44977.365 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.5366 0 4376.507
16 366.14805 -45395.423 -44977.41 493592.79 -66361.841 274.33138 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6459 0 4384.4667
17 408.43184 -45443.753 -44977.466 495609.05 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3961 0 4392.9961
18 451.48082 -45492.968 -44977.535 489764.64 -66488.965 350.96361 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.48 -6494.7901 0 4402.101
19 494.65084 -45542.336 -44977.618 473698.76 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.8236 0 4411.7772
20 537.15237 -45590.952 -44977.712 445393.41 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4882 0 4422.0193
21 578.07545 -45637.772 -44977.812 403758.92 -66698.343 482.89588 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7678 0 4432.8145
22 616.45506 -45681.684 -44977.908 349235.77 -66769.835 530.15195 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6396 0 4444.1437
23 651.3754 -45721.629 -44977.987 284158.54 -66840.508 578.34296 651.92981 0 1923.441 5.1243532 -373.56052 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0397 0 4455.9499
24 682.06338 -45756.048 -44977.37 211816.12 -66909.459 627.0383 654.45076 0 1923.9682 5.0492644 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6570.0032 0 4468.2687
25 708.05182 -45785.744 -44977.396 138937.27 -66976.018 675.8658 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4428 0 4481.0208
Loop time of 3.80064 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 3.66354 (96.3927)
Neigh time (%) = 0.015378 (0.404616)
Comm time (%) = 0.115007 (3.026)
Outpt time (%) = 0.00477654 (0.125677)
Other time (%) = 0.00193667 (0.0509566)
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 79731 ave 79731 max 79731 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 318924
Ave neighs/atom = 830.531
Neighbor list builds = 5
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# REAX potential for RDX system
# this run is equivalent to reax/in.reax.rdx
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 1 by 1 processor grid
21 atoms
pair_style reax/c NULL
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 10
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 3.36981 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -2047.6192 -2047.6192 1411.6048 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57913 0 177.96199
10 3.6250736 -2047.8374 -2047.6213 -299.29829 -3286.7576 -47.570891 38.391844 0 64.071067 0 -49.560102 0 -12.514521 -10.341012 1331.2323 -253.18314 0 178.39472
20 3.4851571 -2047.9794 -2047.7716 475.17197 -3288.1123 -47.134466 38.410333 0 64.729744 0 -49.370824 0 -11.882234 -10.574848 1330.3468 -251.64146 0 177.24987
30 2.5132567 -2047.7703 -2047.6205 -340.58027 -3285.523 -48.991839 38.019629 0 66.457341 0 -49.559781 0 -13.100438 -9.9781313 1329.2274 -251.73025 0 177.40868
40 3.0231887 -2047.9594 -2047.7792 21.728411 -3289.2578 -47.147539 38.279854 0 66.537166 0 -49.390313 0 -11.6525 -10.56356 1329.2707 -250.10062 0 176.06519
50 1.9906598 -2047.738 -2047.6193 -714.50458 -3287.2232 -47.871166 38.207263 0 66.115847 0 -49.56157 0 -12.880112 -10.303605 1329.9751 -251.47558 0 177.279
60 3.0207109 -2047.8057 -2047.6256 877.2639 -3291.9702 -45.868802 38.789231 0 65.02199 0 -49.476446 0 -12.119869 -10.715776 1332.8195 -253.50063 0 179.21528
70 3.7979763 -2048.0143 -2047.7879 -407.82326 -3284.4648 -48.020744 38.534103 0 63.022018 0 -49.542838 0 -12.774295 -10.465479 1330.3966 -254.29918 0 179.60038
80 3.7164236 -2047.8611 -2047.6396 221.03512 -3288.6584 -46.999283 38.381573 0 63.615121 0 -49.422688 0 -11.69681 -10.432279 1331.9642 -252.4304 0 177.81787
90 2.6655277 -2047.8079 -2047.649 -449.31726 -3285.2633 -48.012893 38.024005 0 64.608023 0 -49.343114 0 -12.394096 -10.291743 1329.3837 -249.55674 0 175.0383
100 2.7731297 -2047.8848 -2047.7195 -235.96703 -3287.2628 -47.364058 38.017426 0 64.838565 0 -49.418531 0 -11.4724 -10.400455 1329.4667 -249.32512 0 175.03591
Loop time of 0.407478 on 1 procs for 100 steps with 21 atoms
Pair time (%) = 0.392693 (96.3715)
Neigh time (%) = 0.00102925 (0.252591)
Comm time (%) = 0.000811338 (0.199112)
Outpt time (%) = 0.00113606 (0.278804)
Other time (%) = 0.0118086 (2.89798)
Nlocal: 21 ave 21 max 21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 546 ave 546 max 546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1110 ave 1110 max 1110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1110
Ave neighs/atom = 52.8571
Neighbor list builds = 10
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# REAX potential for RDX system
# this run is equivalent to reax/in.reax.rdx
units real
atom_style charge
read_data data.rdx
orthogonal box = (35 35 35) to (48 48 48)
1 by 2 by 2 processor grid
21 atoms
pair_style reax/c NULL
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 10
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 3.59354 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -2047.6192 -2047.6192 1411.6051 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57908 0 177.96194
10 3.6250763 -2047.8374 -2047.6213 -299.29961 -3286.7577 -47.57089 38.391844 0 64.071067 0 -49.560102 0 -12.51452 -10.341012 1331.2323 -253.18355 0 178.39513
20 3.4851601 -2047.9794 -2047.7716 475.177 -3288.1123 -47.134472 38.41033 0 64.729741 0 -49.370823 0 -11.882238 -10.574847 1330.3468 -251.63834 0 177.24676
30 2.5132495 -2047.7703 -2047.6205 -340.63105 -3285.5228 -48.991899 38.019618 0 66.457328 0 -49.559778 0 -13.100481 -9.978123 1329.2273 -251.73049 0 177.40891
40 3.023138 -2047.9594 -2047.7792 21.784283 -3289.2581 -47.147492 38.279854 0 66.537192 0 -49.390312 0 -11.652463 -10.563564 1329.2709 -250.09804 0 176.06263
50 1.9906916 -2047.738 -2047.6193 -714.56736 -3287.2232 -47.871142 38.207258 0 66.115853 0 -49.561569 0 -12.880106 -10.303609 1329.9751 -251.48521 0 177.28861
60 3.0206107 -2047.8057 -2047.6256 877.20269 -3291.9699 -45.868864 38.789238 0 65.021972 0 -49.47644 0 -12.119943 -10.715773 1332.8194 -253.49682 0 179.2115
70 3.7979962 -2048.0143 -2047.7879 -407.75626 -3284.4655 -48.020621 38.534097 0 63.022067 0 -49.542848 0 -12.774213 -10.465487 1330.397 -254.29981 0 179.601
80 3.7164021 -2047.8611 -2047.6396 221.00835 -3288.6585 -46.999348 38.381591 0 63.615194 0 -49.422685 0 -11.696925 -10.432272 1331.9643 -252.4348 0 177.82228
90 2.665471 -2047.8079 -2047.649 -449.13886 -3285.2639 -48.012876 38.024028 0 64.608075 0 -49.343141 0 -12.394068 -10.291728 1329.3842 -249.55681 0 175.03837
100 2.7731596 -2047.8849 -2047.7195 -235.89478 -3287.263 -47.364049 38.01747 0 64.838635 0 -49.418528 0 -11.4725 -10.400464 1329.4669 -249.33027 0 175.04104
Loop time of 0.334878 on 4 procs for 100 steps with 21 atoms
Pair time (%) = 0.197596 (59.0055)
Neigh time (%) = 0.00030601 (0.0913796)
Comm time (%) = 0.0738816 (22.0622)
Outpt time (%) = 0.00190711 (0.569494)
Other time (%) = 0.0611869 (18.2714)
Nlocal: 5.25 ave 14 max 0 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 355.5 ave 433 max 282 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 305 ave 784 max 0 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 1220
Ave neighs/atom = 58.0952
Neighbor list builds = 10
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# REAX potential for TATB system
# this run is equivalent to reax/in.reax.tatb,
# if hbnewflag = 1 in in.reax.tatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 1 by 1 processor grid
384 atoms
pair_style reax/c control.reax_c.tatb
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
run 25
Memory usage per processor = 8.50974 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153
1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5056 0 4320.8291
2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704
3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423
4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303
5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567
6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.715 0 4328.3358
7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1756 0 4331.1645
8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.205 0 4334.4649
9 189.37675 -47623.461 -47407.259 313657.41 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.8092 0 4338.2435
10 231.43585 -47671.519 -47407.301 328587.17 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9967 0 4342.5091
11 276.83946 -47723.386 -47407.332 344707.8 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7664 0 4347.2608
12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1491 0 4352.5299
13 376.251 -47836.96 -47407.413 378838.09 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1773 0 4358.3497
14 429.43119 -47897.722 -47407.462 395422.84 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8651 0 4364.7349
15 484.29024 -47960.407 -47407.517 410219.58 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2191 0 4371.6932
16 540.2724 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2439 0 4379.2305
17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9679 0 4387.3767
18 652.97945 -48153.246 -47407.772 426139.97 -66665.188 662.84851 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3876 0 4396.1305
19 708.14773 -48216.32 -47407.863 414483.78 -66753.439 743.33762 630.33041 0 1972.545 5.2638935 -338.21442 -6581.929 -436.93886 -525.76007 25166.493 -6503.4824 0 4405.4739
20 761.31746 -48277.121 -47407.962 390656.82 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.3219 0 4415.4797
21 811.48466 -48334.789 -47408.357 353426.75 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9504 0 4426.1956
22 857.60828 -48386.919 -47407.831 302318.23 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.2235 0 4437.4824
23 898.73557 -48433.1 -47407.059 240278.93 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.0936 0 4449.2976
24 934.08594 -48471.379 -47404.979 169550.94 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.585 0 4461.6712
25 963.21978 -48503.674 -47404.014 97838.921 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7234 0 4474.6354
Loop time of 6.66767 on 1 procs for 25 steps with 384 atoms
Pair time (%) = 5.98506 (89.7624)
Neigh time (%) = 0.0735049 (1.10241)
Comm time (%) = 0.00389314 (0.0583882)
Outpt time (%) = 0.00265288 (0.0397872)
Other time (%) = 0.602559 (9.03701)
Nlocal: 384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 7559 ave 7559 max 7559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 286932 ave 286932 max 286932 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 286932
Ave neighs/atom = 747.219
Neighbor list builds = 5
Dangerous builds = 0

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LAMMPS (27 Mar 2011)
# REAX potential for TATB system
# this run is equivalent to reax/in.reax.tatb,
# if hbnewflag = 1 in in.reax.tatb
units real
atom_style charge
read_data data.tatb
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
1 by 2 by 2 processor grid
384 atoms
pair_style reax/c control.reax_c.tatb
pair_coeff * * ffield.reax 1 2 3 4
compute reax all pair reax/c
variable eb equal c_reax[1]
variable ea equal c_reax[2]
variable elp equal c_reax[3]
variable emol equal c_reax[4]
variable ev equal c_reax[5]
variable epen equal c_reax[6]
variable ecoa equal c_reax[7]
variable ehb equal c_reax[8]
variable et equal c_reax[9]
variable eco equal c_reax[10]
variable ew equal c_reax[11]
variable ep equal c_reax[12]
variable efi equal c_reax[13]
variable eqeq equal c_reax[14]
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
thermo 1
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
timestep 0.0625
dump 1 all custom 100 dump.reax.tatb id type q x y z
run 25
Memory usage per processor = 4.61908 Mbytes
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
0 0 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153
1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5055 0 4320.8291
2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704
3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423
4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303
5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567
6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.715 0 4328.3359
7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1756 0 4331.1645
8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.205 0 4334.4649
9 189.37675 -47623.461 -47407.259 313657.41 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.8092 0 4338.2435
10 231.43585 -47671.519 -47407.301 328587.17 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9967 0 4342.5091
11 276.83946 -47723.386 -47407.332 344707.8 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7664 0 4347.2608
12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1491 0 4352.53
13 376.251 -47836.96 -47407.413 378838.09 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1773 0 4358.3497
14 429.43119 -47897.722 -47407.462 395422.84 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8649 0 4364.7347
15 484.29024 -47960.407 -47407.517 410219.58 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2189 0 4371.693
16 540.2724 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2438 0 4379.2303
17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9679 0 4387.3767
18 652.97945 -48153.246 -47407.772 426139.97 -66665.188 662.84851 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3878 0 4396.1308
19 708.14773 -48216.32 -47407.863 414483.79 -66753.439 743.33762 630.33041 0 1972.545 5.2638935 -338.21442 -6581.929 -436.93886 -525.76007 25166.493 -6503.4796 0 4405.4711
20 761.31746 -48277.121 -47407.962 390656.81 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.324 0 4415.4817
21 811.48467 -48334.789 -47408.357 353426.71 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9624 0 4426.2076
22 857.6083 -48386.919 -47407.831 302318.24 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.2161 0 4437.4749
23 898.73559 -48433.1 -47407.059 240278.97 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.0807 0 4449.2846
24 934.08595 -48471.379 -47404.979 169551.02 -67208.178 1184.2454 641.36027 0 1969.9934 5.0360099 -287.69859 -6835.3943 -430.80657 -528.78009 25126.757 -6569.5606 0 4461.647
25 963.21978 -48503.674 -47404.014 97838.939 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.712 0 4474.6241
Loop time of 3.35783 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 2.92392 (87.0778)
Neigh time (%) = 0.0153629 (0.457525)
Comm time (%) = 0.106456 (3.1704)
Outpt time (%) = 0.00500518 (0.14906)
Other time (%) = 0.30708 (9.14518)
Nlocal: 96 ave 96 max 96 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5118 ave 5118 max 5118 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 79756 ave 79756 max 79756 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 319024
Ave neighs/atom = 830.792
Neighbor list builds = 5
Dangerous builds = 0