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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5850 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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examples/reax/log.reax.rdx.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# 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
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_modify format float %15.14g
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 1.9804 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -2047.619275988 0 -2047.619275988 1411.6115250824
10 3.6258171825577 -2047.9367433504 0 -2047.7205859045 -299.36770163293
20 3.4854376918889 -2048.0660279746 0 -2047.8582394206 475.16844872588
30 2.513762558076 -2047.683194576 0 -2047.5333336021 -338.78447608844
40 3.028268504721 -2047.8909509025 0 -2047.7104170386 30.336594038058
50 1.9909740924698 -2047.6767143296 0 -2047.5580200179 -711.00590010313
60 3.021838708079 -2047.8022916612 0 -2047.6221411174 885.14836690616
70 3.7978262040119 -2048.0109711404 0 -2047.7845591701 -398.03834839448
80 3.7467426870967 -2047.9462376325 0 -2047.7228710674 225.47962269955
90 2.6678278553558 -2047.7300185672 0 -2047.5709728055 -443.0120735204
100 2.7677480003544 -2047.8631507977 0 -2047.6981481766 -203.18420056957
Loop time of 0.482064 on 1 procs for 100 steps with 21 atoms
Pair time (%) = 0.479252 (99.4167)
Neigh time (%) = 0.00102139 (0.211878)
Comm time (%) = 0.000773907 (0.16054)
Outpt time (%) = 0.000720024 (0.149363)
Other time (%) = 0.000296593 (0.0615256)
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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examples/reax/log.reax.rdx.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
# 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
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify every 10 delay 0 check no
fix 1 all nve
thermo 10
thermo_modify format float %15.14g
timestep 1.0
dump 1 all atom 10 dump.reax.rdx
run 100
Memory usage per processor = 2.12595 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -2047.6191029719 0 -2047.6191029719 1411.6114724835
10 3.6258172379272 -2047.9367427269 0 -2047.7205852777 -299.36778644718
20 3.4854376419866 -2048.0660273922 0 -2047.8582388412 475.16825287175
30 2.5137625652625 -2047.6831944635 0 -2047.5333334891 -338.78456568421
40 3.0282684927733 -2047.8909508852 0 -2047.7104170221 30.336594584412
50 1.9909740933409 -2047.6767142612 0 -2047.5580199495 -711.00594370155
60 3.0218388242181 -2047.8022919847 0 -2047.6221414339 885.14839638999
70 3.7978260475635 -2048.0109707079 0 -2047.7845587469 -398.03856888402
80 3.7467425574041 -2047.9462375658 0 -2047.7228710084 225.47933021877
90 2.6678278611893 -2047.7300185708 0 -2047.5709728088 -443.0121154706
100 2.7677479753722 -2047.8631507948 0 -2047.6981481752 -203.18447887411
Loop time of 0.366741 on 4 procs for 100 steps with 21 atoms
Pair time (%) = 0.249775 (68.1066)
Neigh time (%) = 0.000294983 (0.0804336)
Comm time (%) = 0.115431 (31.4748)
Outpt time (%) = 0.000989497 (0.269808)
Other time (%) = 0.000250876 (0.0684068)
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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examples/reax/log.reax.tatb.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# 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
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp evdwl ecoul pe ke etotal press
timestep 0.0625
dump 1 all atom 25 dump.reax.tatb
dump_modify 1 scale no
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 6.47708 Mbytes
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
3 13.798172 -42912.254 -2080.9705 -44993.225 15.752687 -44977.472 356972.83
4 24.486471 -42924.199 -2081.2402 -45005.44 27.954986 -44977.485 361762.17
5 38.17262 -42939.494 -2081.5715 -45021.065 43.579781 -44977.486 367944.35
6 54.814793 -42958.09 -2081.9816 -45040.072 62.579322 -44977.492 375525.24
7 74.361854 -42980.094 -2082.471 -45062.565 84.89523 -44977.67 384488.11
8 96.753115 -43005.107 -2083.0271 -45088.134 110.45822 -44977.676 394820.42
9 121.91206 -43032.705 -2083.6636 -45116.369 139.18094 -44977.188 406680.23
10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39
11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.48
12 213.10176 -43134.679 -2086.0154 -45220.695 243.28768 -44977.407 447323.77
13 248.35364 -43173.885 -2086.9466 -45260.832 283.533 -44977.299 461500.69
14 285.77131 -43215.627 -2087.9519 -45303.579 326.25089 -44977.328 474776.65
15 325.13312 -43259.523 -2089.0302 -45348.554 371.1883 -44977.365 485994.64
16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
18 451.48082 -43400.279 -2092.6893 -45492.968 515.43319 -44977.535 489764.64
19 494.65084 -43448.29 -2094.0467 -45542.336 564.71825 -44977.618 473698.75
20 537.15237 -43495.483 -2095.4667 -45590.95 613.24013 -44977.71 445393.53
21 578.07544 -43540.818 -2096.9514 -45637.77 659.95998 -44977.81 403759.01
22 616.45505 -43583.188 -2098.4952 -45681.683 703.77607 -44977.907 349235.79
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64288 -44977.987 284158.55
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.29
Loop time of 8.51018 on 1 procs for 25 steps with 384 atoms
Pair time (%) = 8.42656 (99.0174)
Neigh time (%) = 0.0739181 (0.868584)
Comm time (%) = 0.00457382 (0.0537453)
Outpt time (%) = 0.00258493 (0.0303746)
Other time (%) = 0.00254202 (0.0298703)
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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examples/reax/log.reax.tatb.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
# 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
pair_style reax 10.0 1.0e-6
pair_coeff * * ffield.reax 1 2 3 4
neighbor 2.5 bin
neigh_modify delay 0 every 5 check no
fix 1 all nve
thermo 1
thermo_style custom step temp evdwl ecoul pe ke etotal press
timestep 0.0625
dump 1 all atom 25 dump.reax.tatb
dump_modify 1 scale no
fix 2 all reax/bonds 25 bonds.reax.tatb
run 25
Memory usage per processor = 3.08409 Mbytes
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
0 0 -42896.832 -2080.6292 -44977.461 0 -44977.461 350844.92
1 1.5362502 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
3 13.798172 -42912.254 -2080.9675 -44993.222 15.752687 -44977.469 356972.83
4 24.486472 -42924.199 -2081.2355 -45005.435 27.954986 -44977.48 361762.2
5 38.17262 -42939.494 -2081.5705 -45021.065 43.579781 -44977.485 367944.29
6 54.814793 -42958.09 -2081.9869 -45040.077 62.579322 -44977.498 375525.32
7 74.361855 -42980.094 -2082.4697 -45062.564 84.89523 -44977.668 384488.1
8 96.753116 -43005.107 -2083.0268 -45088.134 110.45822 -44977.676 394820.42
9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22
10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39
11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
12 213.10176 -43134.679 -2086.015 -45220.694 243.28768 -44977.407 447323.76
13 248.35364 -43173.885 -2086.9472 -45260.832 283.533 -44977.299 461500.69
14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65
15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64
16 366.14805 -43305.244 -2090.1792 -45395.423 418.01302 -44977.41 493592.79
17 408.43184 -43352.353 -2091.4 -45443.753 466.28631 -44977.466 495609.05
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76
20 537.15237 -43495.483 -2095.4688 -45590.952 613.24013 -44977.712 445393.41
21 578.07545 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.77
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67783 -44977.37 211816.12
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27
Loop time of 3.78498 on 4 procs for 25 steps with 384 atoms
Pair time (%) = 3.65582 (96.5876)
Neigh time (%) = 0.0154467 (0.408106)
Comm time (%) = 0.108644 (2.8704)
Outpt time (%) = 0.003286 (0.086817)
Other time (%) = 0.00178111 (0.0470572)
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