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lammps/examples/USER/quip/log.24Jul17.gap.g++.1
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LAMMPS (24 Jul 2017)
using 1 OpenMP thread(s) per MPI task
# Test of GAP potential for Si system
units metal
boundary p p p
atom_style atomic
read_data data_gap
orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685)
1 by 1 by 1 MPI processor grid
reading atoms ...
64 atoms
pair_style quip
pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all custom 10 dump.gap id fx fy fz
run 40
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 4.3
ghost atom cutoff = 4.3
binsize = 2.15, bins = 6 6 6
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) = 2.689 | 2.689 | 2.689 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -10412.677 0 -10412.677 -107490.01
10 173.98393 -10414.096 0 -10412.679 -91270.969
20 417.38493 -10416.08 0 -10412.681 -42816.133
30 434.34789 -10416.217 0 -10412.68 2459.83
40 423.05899 -10416.124 0 -10412.679 22936.209
Loop time of 1.83555 on 1 procs for 40 steps with 64 atoms
Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8349 | 1.8349 | 1.8349 | 0.0 | 99.96
Neigh | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01
Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01
Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01
Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00
Other | | 0.0001223 | | | 0.01
Nlocal: 64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 303 ave 303 max 303 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1080 ave 1080 max 1080 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1080
Ave neighs/atom = 16.875
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:01
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