forked from lijiext/lammps
98 lines
4.3 KiB
Groff
98 lines
4.3 KiB
Groff
|
LAMMPS (15 Feb 2016)
|
||
|
|
# ReaxFF potential for TATB system
|
||
|
|
|
||
|
|
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 MPI processor grid
|
||
|
|
reading atoms ...
|
||
|
|
384 atoms
|
||
|
|
|
||
|
|
# reax args: hbcut hbnewflag tripflag precision
|
||
|
|
pair_style reax 6.0 1 1 1.0e-6
|
||
|
|
WARNING: pair style reax is now deprecated and will soon be retired. Users should switch to pair_style reax/c (../pair_reax.cpp:48)
|
||
|
|
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 5
|
||
|
|
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
|
||
|
|
|
||
|
|
#dump 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||
|
|
#dump_modify 2 pad 3
|
||
|
|
|
||
|
|
#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
|
||
|
|
#dump_modify 3 pad 3
|
||
|
|
|
||
|
|
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||
|
|
|
||
|
|
run 25
|
||
|
|
Neighbor list info ...
|
||
|
|
1 neighbor list requests
|
||
|
|
update every 5 steps, delay 0 steps, check no
|
||
|
|
max neighbors/atom: 2000, page size: 100000
|
||
|
|
master list distance cutoff = 12.5
|
||
|
|
ghost atom cutoff = 12.5
|
||
|
|
binsize = 6.25 -> bins = 5 4 3
|
||
|
|
Memory usage per processor = 6.61277 Mbytes
|
||
|
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||
|
|
0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231
|
||
|
|
5 0.63682807 -44767.737 -44767.01 8391.5966 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.2727 0 6388.8127
|
||
|
|
10 2.4306957 -44769.41 -44766.635 11717.369 -61113.142 487.89093 4.7227063 0 1567.2936 20.705084 -274.37509 -1560.8546 252.87219 -655.43578 18850.19 -8731.0713 0 6381.7946
|
||
|
|
15 5.0590478 -44772.63 -44766.854 17125.033 -61103.34 489.28007 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3112 0 6370.4665
|
||
|
|
20 8.0678579 -44775.923 -44766.713 24620.824 -61088.791 490.42346 4.7193467 0 1565.5541 20.415031 -260.38512 -1574.1001 253.39805 -654.26837 18815.312 -8703.3104 0 6355.1097
|
||
|
|
25 10.975539 -44777.231 -44764.701 34381.278 -61068.889 490.53149 4.7164093 0 1566.5715 20.169755 -251.2311 -1582.8552 253.88696 -653.46042 18790.855 -8683.8362 0 6336.3099
|
||
|
|
Loop time of 7.52359 on 1 procs for 25 steps with 384 atoms
|
||
|
|
|
||
|
|
Performance: 0.018 ns/day, 1337.526 hours/ns, 3.323 timesteps/s
|
||
|
|
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 7.4675 | 7.4675 | 7.4675 | 0.0 | 99.25
|
||
|
|
Neigh | 0.052319 | 0.052319 | 0.052319 | 0.0 | 0.70
|
||
|
|
Comm | 0.0021715 | 0.0021715 | 0.0021715 | 0.0 | 0.03
|
||
|
|
Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00
|
||
|
|
Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.01
|
||
|
|
Other | | 0.000315 | | | 0.00
|
||
|
|
|
||
|
|
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: 286828 ave 286828 max 286828 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 286828
|
||
|
|
Ave neighs/atom = 746.948
|
||
|
|
Neighbor list builds = 5
|
||
|
|
Dangerous builds not checked
|
||
|
|
Total wall time: 0:00:07
|