forked from lijiext/lammps
62 lines
2.3 KiB
Groff
62 lines
2.3 KiB
Groff
LAMMPS (30 Jun 2012)
|
|
# ReaxFF benchmark: simulation of PETN crystal, replicated unit cell
|
|
|
|
units real
|
|
atom_style charge
|
|
|
|
read_data data.reax
|
|
orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123)
|
|
1 by 1 by 1 MPI processor grid
|
|
58 atoms
|
|
|
|
replicate 7 8 10
|
|
orthogonal box = (0 0 0) to (66.4375 75.9285 69.9123)
|
|
1 by 1 by 1 MPI processor grid
|
|
32480 atoms
|
|
|
|
velocity all create 300.0 9999
|
|
|
|
pair_style reax/c NULL
|
|
pair_coeff * * ffield.reax 1 2 3 4
|
|
|
|
timestep 0.1
|
|
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 ke pe pxx pyy pzz etotal
|
|
|
|
run 100
|
|
Memory usage per processor = 290.813 Mbytes
|
|
Step Temp KinEng PotEng Pxx Pyy Pzz TotEng
|
|
0 300 29044.119 -3232140.8 22822.641 -29350.75 6269.9587 -3203096.6
|
|
10 297.46826 28799.011 -3231900.7 22429.993 -23451.647 8632.9947 -3203101.7
|
|
20 281.19686 27223.717 -3230326.1 18750.967 -10261.149 11753.374 -3203102.4
|
|
30 264.44551 25601.956 -3228706.6 11945.12 5439.3337 13773.491 -3203104.6
|
|
40 259.21485 25095.556 -3228205.6 3632.1983 18743.212 13728.05 -3203110.1
|
|
50 261.28805 25296.271 -3228414.6 -4398.2677 26482.197 11507.677 -3203118.3
|
|
60 257.70779 24949.652 -3228077.4 -9603.7544 28618.606 8576.0388 -3203127.8
|
|
70 247.45488 23957.03 -3227092.6 -11047.563 25561.983 5786.1739 -3203135.6
|
|
80 245.01202 23720.528 -3226863.5 -9338.6904 17459.913 3182.5255 -3203143
|
|
90 260.13701 25184.834 -3228330.7 -5428.6211 5185.3492 974.10222 -3203145.8
|
|
100 283.73163 27469.118 -3230613.8 -830.3439 -9143.6599 -640.66249 -3203144.7
|
|
Loop time of 354.457 on 1 procs for 100 steps with 32480 atoms
|
|
|
|
Pair time (%) = 256.137 (72.2618)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.0505295 (0.0142555)
|
|
Outpt time (%) = 0.0035758 (0.00100881)
|
|
Other time (%) = 98.266 (27.7229)
|
|
|
|
Nlocal: 32480 ave 32480 max 32480 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 45128 ave 45128 max 45128 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 1.27781e+07 ave 1.27781e+07 max 1.27781e+07 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 12778082
|
|
Ave neighs/atom = 393.414
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|