112 lines
4.2 KiB
Groff
112 lines
4.2 KiB
Groff
LAMMPS (30 Apr 2019)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# Define unit set and class of atomic model
|
|
units metal
|
|
atom_style molecular
|
|
|
|
# BC
|
|
boundary p p s
|
|
|
|
# read config
|
|
read_data data.CH
|
|
triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
|
|
1 by 2 by 2 MPI processor grid
|
|
reading atoms ...
|
|
545 atoms
|
|
0 = max # of 1-2 neighbors
|
|
0 = max # of 1-3 neighbors
|
|
0 = max # of 1-4 neighbors
|
|
1 = max # of special neighbors
|
|
special bonds CPU = 0.000135422 secs
|
|
read_data CPU = 0.00368595 secs
|
|
|
|
|
|
# potential
|
|
pair_style hybrid/overlay drip rebo
|
|
pair_coeff * * drip C.drip C NULL # only applies to species 1, i.e. C
|
|
Reading potential file C.drip with DATE: 2019-04-19
|
|
pair_coeff * * rebo CH.rebo C H # species 1 is C and species 2 is H
|
|
Reading potential file CH.rebo with DATE: 2018-7-3
|
|
|
|
|
|
compute peratom all pe/atom
|
|
|
|
# set what thermodynamic information to print to log
|
|
thermo 10 # print every 1 timestep
|
|
|
|
# set what information to write to dump file
|
|
dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
|
|
dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
|
|
dump_modify id sort id
|
|
|
|
# minimize energy
|
|
minimize 1.0e-15 1.0e-15 100 100
|
|
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 17.7
|
|
ghost atom cutoff = 17.7
|
|
binsize = 8.85, bins = 5 3 1
|
|
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
|
(1) pair drip, perpetual, skip from (2)
|
|
attributes: full, newton on, ghost
|
|
pair build: skip/ghost
|
|
stencil: none
|
|
bin: none
|
|
(2) pair rebo, perpetual
|
|
attributes: full, newton on, ghost
|
|
pair build: full/bin/ghost
|
|
stencil: full/ghost/bin/3d
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 11.03 | 11.1 | 11.16 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 0 -2884.3731 0 -2884.3731 366196.9 2779.5956
|
|
10 0 -3240.4807 0 -3240.4807 -20237.368 2779.5956
|
|
20 0 -3281.0671 0 -3281.0671 -13303.696 2779.5956
|
|
30 0 -3282.2176 0 -3282.2176 -19187.216 2779.5956
|
|
40 0 -3282.4004 0 -3282.4004 -21740.027 2779.5956
|
|
50 0 -3282.4753 0 -3282.4753 -22682.604 2779.5956
|
|
57 0 -3282.5023 0 -3282.5023 -23355.081 2779.5956
|
|
Loop time of 1.66218 on 4 procs for 57 steps with 545 atoms
|
|
|
|
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
Minimization stats:
|
|
Stopping criterion = max force evaluations
|
|
Energy initial, next-to-last, final =
|
|
-2884.37307546 -3282.50070864 -3282.50227121
|
|
Force two-norm initial, final = 115.342 0.228488
|
|
Force max component initial, final = 12.0934 0.03365
|
|
Final line search alpha, max atom move = 1 0.03365
|
|
Iterations, force evaluations = 57 100
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.5571 | 1.5945 | 1.6314 | 2.3 | 95.93
|
|
Bond | 2.265e-05 | 2.9087e-05 | 3.4571e-05 | 0.0 | 0.00
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.020248 | 0.05608 | 0.092328 | 11.8 | 3.37
|
|
Output | 0.0053282 | 0.0054213 | 0.0056982 | 0.2 | 0.33
|
|
Modify | 0 | 0 | 0 | 0.0 | 0.00
|
|
Other | | 0.006172 | | | 0.37
|
|
|
|
Nlocal: 136.25 ave 177 max 100 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
Nghost: 2874.75 ave 2912 max 2835 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 73530.5 ave 73544 max 73517 min
|
|
Histogram: 1 0 0 0 1 1 0 0 0 1
|
|
|
|
Total # of neighbors = 294122
|
|
Ave neighs/atom = 539.673
|
|
Ave special neighs/atom = 0
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
Total wall time: 0:00:01
|