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lammps/examples/USER/quip/log.24Jul17.sw.g++.4
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LAMMPS (24 Jul 2017)
using 1 OpenMP thread(s) per MPI task
# Test of SW potential for Si system
units metal
boundary p p p
atom_style atomic
read_data data_sw
orthogonal box = (0 0 0) to (5.431 5.431 5.431)
1 by 2 by 2 MPI processor grid
reading atoms ...
8 atoms
pair_style quip
pair_coeff * * sw_example.xml "IP SW" 14
velocity all create 10.0 355311
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all custom 10 dump.sw id fx fy fz
run 100
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.2258
ghost atom cutoff = 4.2258
binsize = 2.1129, bins = 3 3 3
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair quip, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.698 | 2.698 | 2.698 Mbytes
Step Temp E_pair E_mol TotEng Press
0 10 -34.68 0 -34.670952 32.206289
10 4.5659178 -34.675073 0 -34.670942 46.253731
20 1.606683 -34.672391 0 -34.670937 44.736892
30 6.7007748 -34.677011 0 -34.670948 16.403049
40 5.682757 -34.676087 0 -34.670945 18.696408
50 2.2140716 -34.672942 0 -34.670939 37.592282
60 5.0475382 -34.675512 0 -34.670944 37.331666
70 7.0990979 -34.677369 0 -34.670946 40.533757
80 5.7306189 -34.676128 0 -34.670943 47.748813
90 5.0895648 -34.675549 0 -34.670944 38.092721
100 4.1070919 -34.674659 0 -34.670943 28.737864
Loop time of 0.423803 on 4 procs for 100 steps with 8 atoms
Performance: 20.387 ns/day, 1.177 hours/ns, 235.959 timesteps/s
90.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.39332 | 0.40011 | 0.40704 | 0.8 | 94.41
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.015632 | 0.022605 | 0.029425 | 3.3 | 5.33
Output | 0.00025702 | 0.00028491 | 0.00035429 | 0.0 | 0.07
Modify | 7.3671e-05 | 8.1897e-05 | 8.9884e-05 | 0.0 | 0.02
Other | | 0.0007259 | | | 0.17
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 113 ave 113 max 113 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 32 ave 32 max 32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 128
Ave neighs/atom = 16
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
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