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Steve Plimpton
2023-03-22 13:47:07 -06:00
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examples/QUANTUM/PySCF/log.24Feb23.mixture.mm.1
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LAMMPS (22 Dec 2022)
# mixture example
units real
atom_style full
pair_style lj/cut/coul/long 12
pair_modify mix arithmetic
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
kspace_style pppm 1e-5
read_data data.mixture
Reading data file ...
orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877)
1 by 1 by 1 MPI processor grid
reading atoms ...
3081 atoms
reading velocities ...
3081 velocities
scanning bonds ...
4 = max bonds/atom
scanning angles ...
6 = max angles/atom
reading bonds ...
2055 bonds
reading angles ...
1033 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
special bonds CPU = 0.000 seconds
read_data CPU = 0.012 seconds
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
# MM dynamics
timestep 0.01
fix 1 all nve
thermo_style custom step cpu temp ke evdwl ecoul epair emol elong pe etotal press
thermo 10
run 20
PPPM initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:342)
G vector (1/distance) = 0.25751777
grid = 24 24 24
stencil order = 5
estimated absolute RMS force accuracy = 0.0020473396
estimated relative force accuracy = 6.1655023e-06
using double precision KISS FFT
3d grid and FFT values/proc = 29791 13824
Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7, bins = 5 5 5
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 26.76 | 26.76 | 26.76 Mbytes
Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long PotEng TotEng Press
0 0 0 0 2164.0602 35284.412 -12356.063 863.67442 -49804.536 -11492.389 -11492.389 -4362.0189
10 0.14354809 0.0049877709 0.0457922 2164.0602 35284.445 -12356.031 863.59574 -49804.536 -11492.435 -11492.389 -4360.2561
20 0.28788199 0.019888006 0.1825897 2164.0599 35284.545 -12355.932 863.36047 -49804.537 -11492.572 -11492.389 -4354.9791
Loop time of 0.2879 on 1 procs for 20 steps with 3081 atoms
Performance: 0.060 ns/day, 399.861 hours/ns, 69.469 timesteps/s, 214.033 katom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.25532 | 0.25532 | 0.25532 | 0.0 | 88.69
Bond | 0.00081079 | 0.00081079 | 0.00081079 | 0.0 | 0.28
Kspace | 0.03016 | 0.03016 | 0.03016 | 0.0 | 10.48
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00095451 | 0.00095451 | 0.00095451 | 0.0 | 0.33
Output | 4.579e-05 | 4.579e-05 | 4.579e-05 | 0.0 | 0.02
Modify | 0.00029651 | 0.00029651 | 0.00029651 | 0.0 | 0.10
Other | | 0.0003077 | | | 0.11
Nlocal: 3081 ave 3081 max 3081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 17741 ave 17741 max 17741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1771437
Ave neighs/atom = 574.95521
Ave special neighs/atom = 2.004544
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00