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Moved electron/stopping/fit information to the exisiting electron_stopping folder

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jstewa
2020-09-24 20:34:31 -06:00
parent 60e237a39f
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// ---------------------------------------------------------------------
VERSION: JULY, 2018
// ---------------------------------------------------------------------
This package contains the commands necessary to calculate and apply
electronic stopping effects via an inelastic energy-loss (IEL) force.
A detailed description of this method can be found in the following
papers:
J.A. Stewart, G. Brookman, P. Price, M. Franco, W. Ji, K. Hattar,
R. Dingreville (2018) Characterizing single isolated radiation-damage
events from molecular dynamics via virtual diffraction methods.
Journal of Applied Physics, 123(16), 165902.
C.W. Lee, J.A. Stewart, S.M. Foiles, R. Dingreville, and A. Schleife
(2020) Multiscale simulations of electron and ion dynamics in
self-irradiated silicon. Physical Review B, 102(2), 024107.
// ---------------------------------------------------------------------
USAGE AND INPUT:
electron/stopping/fit: Calculates electronic stopping power and
cumulative energy lost to the electron gas via a quadratic
functional and applies a drag force to the classical equations
of motion for atoms moving above some cutoff velocity.
Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8
Input : - Lower energy cutoff (Upper cutoff is assumed
to be 2x this value for truncation)
- Linear coefficient
- Quadratic coefficient (Usually taken = 0)
// ---------------------------------------------------------------------
AUTHOR INFORMATION:
The primary contributors to this package are:
Stephen M. Foiles (Sandia National Laboratories)
James A. Stewart (Sandia National Laboratories)
// ---------------------------------------------------------------------
ACKNOWLEDGEMENTS:
Thanks for additional contributions and development goes to:
Remi Dingreville (Sandia National Laboratories)
Elton Y. Chen (Sandia National Laboratories)
// ---------------------------------------------------------------------

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# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Al lattice with a single incident Cu atom - multiple species simulation
# ***
units metal
boundary p p p
lattice fcc 4.0495
region box block -10 10 -10 10 -10 10
create_box 2 box
create_atoms 1 box
pair_style eam/alloy
pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
mass 1 26.982
mass 2 63.546
velocity all create 300 42534 mom yes rot yes
set atom 1 type 2
group pka id 1
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100

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# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Si lattice with one primary knock-on atom (PKA) - single species simulation
# ***
units metal
boundary p p p
lattice diamond 5.431
region box block -10 10 -10 10 -10 10
create_box 1 box
create_atoms 1 box
pair_style tersoff/zbl
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
mass 1 28.0855
velocity all create 300 42534 mom yes rot yes
group pka id 1
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
run 100

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examples/USER/misc/electron_stopping/log.18Sep2020.cascade_AlCu.intel.1 Normal file
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LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Al lattice with a single incident Cu atom - multiple species simulation
# ***
units metal
boundary p p p
lattice fcc 4.0495
Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000
region box block -10 10 -10 10 -10 10
create_box 2 box
Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.004 seconds
pair_style eam/alloy
pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01
mass 1 26.982
mass 2 63.546
velocity all create 300 42534 mom yes rot yes
set atom 1 type 2
Setting atom values ...
1 settings made for type
group pka id 1
1 atoms in group pka
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
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 = 8.6825
ghost atom cutoff = 8.6825
binsize = 4.34125, bins = 19 19 19
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 23.27 | 23.27 | 23.27 Mbytes
Step Dt Time Temp PotEng KinEng f_3
0 2.4879625e-05 0 53029.167 -106186.96 219339 0
5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257
10 1.0341799e-05 0.00021830163 53006.803 -106159.67 219246.49 64.866504
15 5.6753071e-06 0.0002583636 52996.09 -106127.26 219202.18 76.766363
20 4.0862476e-06 0.0002830119 52987.566 -106099.31 219166.93 84.086344
25 3.3677164e-06 0.00030179992 52980.99 -106077.67 219139.73 89.665096
30 3.0218093e-06 0.00031784053 52976.302 -106063.03 219120.34 94.427505
35 2.8935922e-06 0.00033262008 52973.489 -106055.77 219108.7 98.815168
40 2.9394209e-06 0.00034711037 52972.541 -106056.15 219104.78 103.11678
45 3.1822694e-06 0.00036220043 52973.425 -106064.3 219108.44 107.59642
50 3.743784e-06 0.00037905999 52976.072 -106080.26 219119.38 112.60152
55 5.0685177e-06 0.0003999287 52980.344 -106104.15 219137.05 118.79722
60 1.0189784e-05 0.00043198334 52985.861 -106136.52 219159.88 128.31484
65 1.8636384e-05 0.00052946777 52985.275 -106162.53 219157.45 157.2625
70 1.844772e-05 0.00061001061 52977.927 -106155.89 219127.06 181.17691
75 2.4893022e-05 0.00072690857 52972.391 -106168.08 219104.16 215.88136
80 7.390618e-06 0.00081149431 52959.379 -106139.89 219050.34 240.98969
85 4.1547853e-06 0.00084037647 52948.078 -106101.74 219003.59 249.56079
90 2.9763749e-06 0.00085843347 52938.03 -106065.54 218962.03 254.91825
95 2.3727508e-06 0.00087197081 52929.043 -106032.37 218924.86 258.93397
100 2.0138478e-06 0.00088304936 52921.103 -106002.81 218892.02 262.21977
Loop time of 9.53154 on 1 procs for 100 steps with 32000 atoms
Performance: 0.002 ns/day, 13147.213 hours/ns, 10.491 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 8.815 | 8.815 | 8.815 | 0.0 | 92.48
Neigh | 0.38408 | 0.38408 | 0.38408 | 0.0 | 4.03
Comm | 0.029049 | 0.029049 | 0.029049 | 0.0 | 0.30
Output | 0.0025912 | 0.0025912 | 0.0025912 | 0.0 | 0.03
Modify | 0.28624 | 0.28624 | 0.28624 | 0.0 | 3.00
Other | | 0.01456 | | | 0.15
Nlocal: 32000.0 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 26825.0 ave 26825 max 26825 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.81599e+06 ave 2.81599e+06 max 2.81599e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2815993
Ave neighs/atom = 87.999781
Neighbor list builds = 5
Dangerous builds = 3
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:09

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LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Al lattice with a single incident Cu atom - multiple species simulation
# ***
units metal
boundary p p p
lattice fcc 4.0495
Lattice spacing in x,y,z = 4.0495000 4.0495000 4.0495000
region box block -10 10 -10 10 -10 10
create_box 2 box
Created orthogonal box = (-40.495000 -40.495000 -40.495000) to (40.495000 40.495000 40.495000)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.001 seconds
pair_style eam/alloy
pair_coeff * * ../../../../potentials/AlCu.eam.alloy Al Cu
Reading eam/alloy potential file ../../../../potentials/AlCu.eam.alloy with DATE: 2008-10-01
mass 1 26.982
mass 2 63.546
velocity all create 300 42534 mom yes rot yes
set atom 1 type 2
Setting atom values ...
1 settings made for type
group pka id 1
1 atoms in group pka
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 3.49 1.8e-3 9.0e-8 7.57 4.2e-3 5.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
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 = 8.6825
ghost atom cutoff = 8.6825
binsize = 4.34125, bins = 19 19 19
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.014 | 9.014 | 9.014 Mbytes
Step Dt Time Temp PotEng KinEng f_3
0 2.4879625e-05 0 53029.167 -106186.96 219339 0
5 2.4881895e-05 0.00012440247 53019.542 -106184.2 219299.18 36.968257
10 1.0341742e-05 0.00021830123 53006.803 -106159.67 219246.49 64.866388
15 5.6752732e-06 0.00025836298 52996.09 -106127.26 219202.18 76.76618
20 4.0862174e-06 0.00028301112 52987.566 -106099.31 219166.93 84.086114
25 3.3676848e-06 0.00030179899 52980.99 -106077.67 219139.73 89.664821
30 3.021773e-06 0.00031783944 52976.302 -106063.02 219120.33 94.427181
35 2.8935472e-06 0.00033261879 52973.489 -106055.77 219108.7 98.814784
40 2.9393606e-06 0.00034710883 52972.541 -106056.15 219104.78 103.11632
45 3.1821803e-06 0.00036219854 52973.425 -106064.29 219108.43 107.59586
50 3.7436309e-06 0.00037905755 52976.071 -106080.26 219119.38 112.60079
55 5.0681667e-06 0.0003999252 52980.343 -106104.15 219137.05 118.79618
60 1.0187808e-05 0.00043197649 52985.861 -106136.51 219159.87 128.3128
65 1.8643099e-05 0.00052944037 52985.278 -106162.53 219157.46 157.25436
70 1.8445045e-05 0.00060999223 52977.928 -106155.89 219127.06 181.17146
75 2.4893021e-05 0.00072688076 52972.393 -106168.08 219104.17 215.8731
80 7.3916674e-06 0.0008114874 52959.382 -106139.9 219050.35 240.98764
85 4.1550998e-06 0.00084037284 52948.08 -106101.75 219003.6 249.55971
90 2.976545e-06 0.00085843108 52938.032 -106065.55 218962.04 254.91754
95 2.3728646e-06 0.00087196913 52929.045 -106032.38 218924.87 258.93348
100 2.0139362e-06 0.00088304819 52921.106 -106002.82 218892.03 262.21943
Loop time of 2.45676 on 4 procs for 100 steps with 32000 atoms
Performance: 0.007 ns/day, 3388.559 hours/ns, 40.704 timesteps/s
99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2127 | 2.2257 | 2.2399 | 0.8 | 90.59
Neigh | 0.095856 | 0.097842 | 0.10197 | 0.8 | 3.98
Comm | 0.03626 | 0.054908 | 0.069787 | 6.3 | 2.23
Output | 0.00088538 | 0.0011005 | 0.0017236 | 1.1 | 0.04
Modify | 0.072449 | 0.072553 | 0.072611 | 0.0 | 2.95
Other | | 0.004684 | | | 0.19
Nlocal: 8000.00 ave 8033 max 7977 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost: 12605.0 ave 12628 max 12572 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs: 703998.0 ave 706570 max 702282 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Total # of neighbors = 2815992
Ave neighs/atom = 87.999750
Neighbor list builds = 5
Dangerous builds = 3
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

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LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Si lattice with one primary knock-on atom (PKA) - single species simulation
# ***
units metal
boundary p p p
lattice diamond 5.431
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
region box block -10 10 -10 10 -10 10
create_box 1 box
Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 64000 atoms
create_atoms CPU = 0.008 seconds
pair_style tersoff/zbl
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15
mass 1 28.0855
velocity all create 300 42534 mom yes rot yes
group pka id 1
1 atoms in group pka
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
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 = 5
ghost atom cutoff = 5
binsize = 2.5, bins = 44 44 44
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/zbl, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 23.91 | 23.91 | 23.91 Mbytes
Step Dt Time Temp PotEng KinEng f_3
0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0
5 9.2462185e-06 9.0354398e-05 21252.059 -296277.65 175808.08 38.834393
10 6.1558479e-06 0.00013003059 21246.736 -296250.63 175764.05 55.881868
15 4.9002335e-06 0.00015681379 21242.649 -296228.27 175730.24 67.386915
20 5.853687e-06 0.00018286317 21239.571 -296213.99 175704.78 78.574676
25 7.0182823e-06 0.00021483214 21237.286 -296208.81 175685.87 92.303028
30 8.2570048e-06 0.00025083646 21236.034 -296213.99 175675.52 107.76296
35 6.4734302e-06 0.00029194185 21233.473 -296210.33 175654.33 125.41212
40 7.3445302e-06 0.00032561085 21231.196 -296205.94 175635.5 139.86641
45 6.9480705e-06 0.00036268325 21230.21 -296213.68 175627.33 155.78046
50 7.2224188e-06 0.00039655436 21230.512 -296230.74 175629.84 170.32001
55 1.0773409e-05 0.00044221823 21230.023 -296246.37 175625.79 189.92217
60 5.7527075e-06 0.00048339879 21226.064 -296231.33 175593.04 207.5982
65 5.8568503e-06 0.0005110075 21222.544 -296213.97 175563.92 219.44643
70 6.7430644e-06 0.00054252027 21220.179 -296207.92 175544.35 232.96808
75 7.0523029e-06 0.00057648256 21219.781 -296219.19 175541.06 247.53974
80 1.784394e-05 0.00062210154 21221.276 -296251.35 175553.43 267.11364
85 2.1885193e-05 0.0007395532 21218.037 -296274.94 175526.64 317.50995
90 8.233509e-06 0.00081518257 21211.247 -296251.53 175470.47 349.95382
95 5.1490725e-06 0.00084789415 21205.33 -296216.55 175421.52 363.982
100 5.7628664e-06 0.0008764946 21200.168 -296186.27 175378.81 376.24357
Loop time of 20.4868 on 1 procs for 100 steps with 64000 atoms
Performance: 0.002 ns/day, 9874.909 hours/ns, 4.881 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 19.397 | 19.397 | 19.397 | 0.0 | 94.68
Neigh | 0.45332 | 0.45332 | 0.45332 | 0.0 | 2.21
Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.17
Output | 0.0040397 | 0.0040397 | 0.0040397 | 0.0 | 0.02
Modify | 0.5739 | 0.5739 | 0.5739 | 0.0 | 2.80
Other | | 0.0229 | | | 0.11
Nlocal: 64000.0 ave 64000 max 64000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 18341.0 ave 18341 max 18341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 1.79199e+06 ave 1.79199e+06 max 1.79199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1791990
Ave neighs/atom = 27.999844
Neighbor list builds = 7
Dangerous builds = 2
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:20

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LAMMPS (18 Sep 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
# ***
# Example input for including electronic stopping effects using fix electron/stopping/fit
# Si lattice with one primary knock-on atom (PKA) - single species simulation
# ***
units metal
boundary p p p
lattice diamond 5.431
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
region box block -10 10 -10 10 -10 10
create_box 1 box
Created orthogonal box = (-54.310000 -54.310000 -54.310000) to (54.310000 54.310000 54.310000)
1 by 2 by 2 MPI processor grid
create_atoms 1 box
Created 64000 atoms
create_atoms CPU = 0.003 seconds
pair_style tersoff/zbl
pair_coeff * * ../../../../potentials/SiC.tersoff.zbl Si
Reading tersoff/zbl potential file ../../../../potentials/SiC.tersoff.zbl with DATE: 2009-04-15
mass 1 28.0855
velocity all create 300 42534 mom yes rot yes
group pka id 1
1 atoms in group pka
velocity pka set 1120 1620 400
fix 1 all nve
fix 2 all dt/reset 1 NULL 0.001 0.05 emax 10.0
fix 3 all electron/stopping/fit 4.63 3.3e-3 4.0e-8
thermo 5
thermo_style custom step dt time temp pe ke f_3
thermo_modify lost warn flush yes
#dump 0 all custom 10 dump.pka_* id type x y z vx vy vz fx fy fz
#dump_modify 0 first yes
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 = 5
ghost atom cutoff = 5
binsize = 2.5, bins = 44 44 44
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair tersoff/zbl, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.777 | 7.777 Mbytes
Step Dt Time Temp PotEng KinEng f_3
0 2.4879625e-05 0 21258.724 -296293.96 175863.22 0
5 9.2462211e-06 9.0354422e-05 21252.059 -296277.66 175808.08 38.834403
10 6.1568847e-06 0.00013003069 21246.736 -296250.63 175764.05 55.881913
15 4.8997821e-06 0.00015681555 21242.649 -296228.27 175730.24 67.387669
20 5.8536714e-06 0.00018286203 21239.571 -296213.99 175704.78 78.574187
25 7.0160073e-06 0.00021483347 21237.285 -296208.8 175685.86 92.303599
30 8.2556386e-06 0.00025082046 21236.035 -296213.99 175675.53 107.75609
35 6.4735852e-06 0.00029193023 21233.474 -296210.34 175654.34 125.40713
40 7.3441556e-06 0.00032559783 21231.197 -296205.94 175635.5 139.86082
45 6.9483099e-06 0.00036267022 21230.21 -296213.68 175627.34 155.77487
50 7.2213562e-06 0.0003965413 21230.513 -296230.74 175629.84 170.31441
55 1.0776037e-05 0.00044219672 21230.024 -296246.38 175625.8 189.91293
60 5.7538246e-06 0.0004833796 21226.067 -296231.34 175593.06 207.58996
65 5.856213e-06 0.00051099409 21222.546 -296213.98 175563.94 219.44067
70 6.7431217e-06 0.00054250526 21220.18 -296207.92 175544.37 232.96164
75 7.0518411e-06 0.00057646788 21219.781 -296219.18 175541.07 247.53344
80 1.7829072e-05 0.00062207162 21221.276 -296251.34 175553.43 267.1008
85 2.1894958e-05 0.0007395084 21218.04 -296274.95 175526.66 317.49073
90 8.2365472e-06 0.00081516502 21211.25 -296251.55 175470.49 349.94629
95 5.1493496e-06 0.00084788428 21205.333 -296216.57 175421.54 363.97777
100 5.7652664e-06 0.00087648406 21200.171 -296186.3 175378.84 376.23905
Loop time of 5.23182 on 4 procs for 100 steps with 64000 atoms
Performance: 0.010 ns/day, 2520.759 hours/ns, 19.114 timesteps/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.8069 | 4.8618 | 4.9229 | 2.0 | 92.93
Neigh | 0.11442 | 0.11856 | 0.12948 | 1.8 | 2.27
Comm | 0.040943 | 0.098988 | 0.15807 | 14.7 | 1.89
Output | 0.0013075 | 0.0014801 | 0.0019936 | 0.8 | 0.03
Modify | 0.14496 | 0.14502 | 0.1451 | 0.0 | 2.77
Other | | 0.005981 | | | 0.11
Nlocal: 16000.0 ave 16017 max 15987 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Nghost: 8044.00 ave 8058 max 8026 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs: 0.00000 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 447998.0 ave 448471 max 447634 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 1791990
Ave neighs/atom = 27.999844
Neighbor list builds = 7
Dangerous builds = 2
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:05