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lammps/examples/USER/quip/out.molecular
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out.molecular
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LAMMPS (6 Jul 2017)
Reading data file ...
orthogonal box = (-0.499095 -0.270629 0.131683) to (8.4109 8.63937 9.04168)
1 by 1 by 1 MPI processor grid
reading atoms ...
40 atoms
scanning bonds ...
4 = max bonds/atom
scanning angles ...
6 = max angles/atom
reading bonds ...
32 bonds
reading angles ...
48 angles
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
4 = max # of 1-2 neighbors
3 = max # of 1-3 neighbors
3 = max # of 1-4 neighbors
4 = max # of special neighbors
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 1 1 1
special bond factors coul: 1 1 1
4 = max # of 1-2 neighbors
3 = max # of 1-3 neighbors
3 = max # of 1-4 neighbors
4 = max # of special neighbors
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10
ghost atom cutoff = 10
binsize = 5, bins = 2 2 2
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair lj/cut, perpetual, half/full from (2)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(2) pair quip, perpetual
attributes: full, newton on
pair build: full/bin
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.0001
Per MPI rank memory allocation (min/avg/max) = 9.543 | 9.543 | 9.543 Mbytes
Step E_pair KinEng TotEng Temp Press c_vir c_evdw c_equip
0 -5.3530213 0 -5.3530213 0 518847.56 518847.56 -0.10904079 -5.2439805
1 -5.9384459 0.58384822 -5.3545977 115.81657 517370.5 516488.87 -0.10783656 -5.8306093
2 -7.669616 2.3104051 -5.3592109 458.30954 512986.36 509497.58 -0.10422283 -7.5653932
3 -10.473314 5.1069211 -5.3663924 1013.0477 505833.04 498121.43 -0.098049469 -10.375264
4 -14.234705 8.859182 -5.3755227 1757.3747 496127.44 482749.79 -0.089147485 -14.145557
5 -18.806851 13.420941 -5.3859098 2662.28 484148.76 463882.72 -0.077305196 -18.729546
6 -24.021727 18.625147 -5.3965797 3694.6259 470219.95 442095.39 -0.06194509 -23.959782
7 -29.702647 24.295529 -5.4071176 4819.446 454683.57 417996.56 -0.042859727 -29.659787
8 -35.67405 30.257258 -5.4167913 6002.0599 437887.03 392197.62 -0.019248651 -35.654801
9 -41.771047 36.345757 -5.4252893 7209.8209 420163.51 365280.27 0.0096063065 -41.780653
10 -47.845522 42.413161 -5.4323614 8413.3973 401821.91 337776.7 0.044743702 -47.890266
Loop time of 0.131692 on 1 procs for 10 steps with 40 atoms
Performance: 0.656 ns/day, 36.581 hours/ns, 75.935 timesteps/s
97.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12961 | 0.12961 | 0.12961 | 0.0 | 98.42
Bond | 7.391e-06 | 7.391e-06 | 7.391e-06 | 0.0 | 0.01
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.10
Output | 0.0018771 | 0.0018771 | 0.0018771 | 0.0 | 1.43
Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.02
Other | | 4.268e-05 | | | 0.03
Nlocal: 40 ave 40 max 40 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1175 ave 1175 max 1175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 4768 ave 4768 max 4768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 9536 ave 9536 max 9536 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 9536
Ave neighs/atom = 238.4
Ave special neighs/atom = 4
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
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