forked from lijiext/lammps
91 lines
3.8 KiB
Groff
91 lines
3.8 KiB
Groff
LAMMPS (30 Apr 2015)
|
|
# ReaxFF potential for TATB system
|
|
# this run is equivalent to reax/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 MPI processor grid
|
|
reading atoms ...
|
|
384 atoms
|
|
|
|
pair_style reax/c control.reax_c.tatb
|
|
pair_coeff * * ffield.reax C H O N
|
|
|
|
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
|
|
fix 4 all reax/c/bonds 5 bonds.reaxc
|
|
|
|
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.reaxc.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 3 all reax/c/species 1 5 5 species.tatb
|
|
|
|
run 25
|
|
Neighbor list info ...
|
|
2 neighbor list requests
|
|
update every 5 steps, delay 0 steps, check no
|
|
master list distance cutoff = 12.5
|
|
Memory usage per processor = 155.82 Mbytes
|
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
0 0 -44760.998 -44760.998 7827.7879 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6394 0 6391.0274
|
|
5 0.61603942 -44761.698 -44760.994 8934.6281 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.193 0 6388.6691
|
|
10 2.3525551 -44763.227 -44760.541 12288.607 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50358 -1560.7569 252.85309 -655.44063 18850.391 -8730.9688 0 6381.7066
|
|
15 4.9013326 -44766.36 -44760.764 17717.015 -61103.434 489.14721 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.237 0 6370.4033
|
|
20 7.829471 -44769.686 -44760.747 25205.558 -61089.006 490.21313 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5091 0 6355.2604
|
|
25 10.697926 -44772.904 -44760.691 34232.793 -61069.308 490.25886 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3608 0 6336.8416
|
|
Loop time of 4.44881 on 1 procs for 25 steps with 384 atoms
|
|
|
|
Pair time (%) = 3.59716 (80.8567)
|
|
Neigh time (%) = 0.418406 (9.4049)
|
|
Comm time (%) = 0.00224519 (0.0504672)
|
|
Outpt time (%) = 0.000203133 (0.004566)
|
|
Other time (%) = 0.430795 (9.68338)
|
|
|
|
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 = 0
|
|
|
|
Please see the log.cite file for references relevant to this simulation
|
|
|