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lammps/examples/USER/quip/log.24Jul17.gap.g++.4
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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 2 by 2 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) = 2.685 | 2.779 | 3.06 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 0.837345 on 4 procs for 40 steps with 64 atoms
Performance: 4.127 ns/day, 5.815 hours/ns, 47.770 timesteps/s
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.73144 | 0.79214 | 0.83586 | 4.3 | 94.60
Neigh | 5.7936e-05 | 6.5327e-05 | 7.1049e-05 | 0.0 | 0.01
Comm | 0.00085807 | 0.044631 | 0.10532 | 18.0 | 5.33
Output | 0.00013208 | 0.00013494 | 0.00013733 | 0.0 | 0.02
Modify | 6.0558e-05 | 7.8678e-05 | 9.5129e-05 | 0.0 | 0.01
Other | | 0.0002971 | | | 0.04
Nlocal: 16 ave 18 max 14 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 174 ave 182 max 167 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 270 ave 294 max 237 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Total # of neighbors = 1080
Ave neighs/atom = 16.875
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:00
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