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Merge pull request #1399 from rtoijala/fix-elstop 

Add fix electron/stopping to USER-MISC
This commit is contained in:
Axel Kohlmeyer 2019-04-05 15:34:41 -04:00 committed by GitHub
parent 7f040a3676 619c2322e5
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1
doc/src/Commands_fix.txt
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@ -61,6 +61,7 @@ OPT.
"edpd/source"_fix_dpd_source.html,
"efield"_fix_efield.html,
"ehex"_fix_ehex.html,
"electron/stopping"_fix_electron_stopping.html,
"enforce2d (k)"_fix_enforce2d.html,
"eos/cv"_fix_eos_cv.html,
"eos/table"_fix_eos_table.html,

1
doc/src/fix.txt
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@ -201,6 +201,7 @@ accelerated styles exist.
"edpd/source"_fix_dpd_source.html -
"efield"_fix_efield.html - impose electric field on system
"ehex"_fix_ehex.html - enhanced heat exchange algorithm
"electron/stopping"_fix_electron_stopping.html - electronic stopping power as a friction force
"enforce2d"_fix_enforce2d.html - zero out z-dimension velocity and force
"eos/cv"_fix_eos_cv.html -
"eos/table"_fix_eos_table.html -

165
doc/src/fix_electron_stopping.txt Normal file
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@ -0,0 +1,165 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Commands_all.html)
:line
fix electron/stopping command :h3
[Syntax:]
fix ID group-ID electron/stopping Ecut file keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
electron/stopping = style name of this fix command :l
Ecut = minimum kinetic energy for electronic stopping (energy units) :l
file = name of the file containing the electronic stopping power table :l
zero or more keyword/value pairs may be appended to args :l
keyword = {region} or {minneigh} :l
{region} value = region-ID
region-ID = region, whose atoms will be affected by this fix
{minneigh} value = minneigh
minneigh = minimum number of neighbors an atom to have stopping applied :pre
:ule
[Examples:]
fix el all electron/stopping 10.0 elstop-table.txt
fix el all electron/stopping 10.0 elstop-table.txt minneigh 3
fix el mygroup electron/stopping 1.0 elstop-table.txt region bulk :pre
[Description:]
This fix implements inelastic energy loss for fast projectiles in solids. It
applies a friction force to fast moving atoms to slow them down due to
"electronic stopping"_#elstopping (energy lost via electronic collisions per
unit of distance). This fix should be used for simulation of irradiation
damage or ion implantation, where the ions can lose noticeable amounts of
energy from electron excitations. If the electronic stopping power is not
considered, the simulated range of the ions can be severely overestimated
("Nordlund98"_#Nordlund98, "Nordlund95"_#Nordlund95).
The electronic stopping is implemented by applying a friction force
to each atom as:
\begin\{equation\}
\vec\{F\}_i = \vec\{F\}^0_i - \frac\{\vec\{v\}_i\}\{\|\vec\{v\}_i\|\} \cdot S_e
\end\{equation\}
where \(\vec\{F\}_i\) is the resulting total force on the atom.
\(\vec\{F\}^0_i\) is the original force applied to the atom, \(\vec\{v\}_i\) is
its velocity and \(S_e\) is the stopping power of the ion.
NOTE: In addition to electronic stopping, atomic cascades and irradiation
simulations require the use of an adaptive timestep (see
"fix dt/reset"_fix_dt_reset.html) and the repulsive ZBL potential (see
"ZBL"_pair_zbl.html potential) or similar. Without these settings the
interaction between the ion and the target atoms will be faulty. It is also
common to use in such simulations a thermostat ("fix_nvt"_fix_nh.html) in
the borders of the simulation cell.
NOTE: This fix removes energy from fast projectiles without depositing it as a
heat to the simulation cell. Such implementation might lead to the unphysical
results when the amount of energy deposited to the electronic system is large,
e.g. simulations of Swift Heavy Ions (energy per nucleon of 100 keV/amu or
higher) or multiple projectiles. You could compensate energy loss by coupling
bulk atoms with some thermostat or control heat transfer between electronic and
atomic subsystems with the two-temperature model ("fix_ttm"_fix_ttm.html).
At low velocities the electronic stopping is negligible. The electronic
friction is not applied to atoms whose kinetic energy is smaller than {Ecut},
or smaller than the lowest energy value given in the table in {file}.
Electronic stopping should be applied only when a projectile reaches bulk
material. This fix scans neighbor list and excludes atoms with fewer than
{minneigh} neighbors (by default one). If the pair potential cutoff is large,
minneigh should be increased, though not above the number of nearest neighbors
in bulk material. An alternative is to disable the check for neighbors by
setting {minneigh} to zero and using the {region} keyword. This is necessary
when running simulations of cluster bombardment.
If the {region} keyword is used, the atom must also be in the specified
geometric "region"_region.html in order to have electronic stopping applied to
it. This is useful if the position of the bulk material is fixed. By default
the electronic stopping is applied everywhere in the simulation cell.
:line
The energy ranges and stopping powers are read from the file {file}.
Lines starting with {#} and empty lines are ignored. Otherwise each
line must contain exactly [N+1] numbers, where [N] is the number of atom
types in the simulation.
The first column is the energy for which the stopping powers on that
line apply. The energies must be sorted from the smallest to the largest.
The other columns are the stopping powers \(S_e\) for each atom type,
in ascending order, in force "units"_units.html. The stopping powers for
intermediate energy values are calculated with linear interpolation between
2 nearest points.
For example:
# This is a comment
# atom-1 atom-2
# eV eV/Ang eV/Ang # units metal
10 0 0
250 60 80
750 100 150 :pre
If an atom which would have electronic stopping applied to it has a
kinetic energy higher than the largest energy given in {file}, LAMMPS
will exit with an error message.
The stopping power depends on the energy of the ion and the target
material. The electronic stopping table can be obtained from
scientific publications, experimental databases or by using
"SRIM"_#SRIM software. Other programs such as "CasP"_#CasP or
"PASS"_#PASS can calculate the energy deposited as a function
of the impact parameter of the ion; these results can be used
to derive the stopping power.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
files"_restart.html.
The "fix_modify"_fix_modify.html options are not supported.
This fix computes a global scalar, which can be accessed by various
"output commands"_Howto_output.html. The scalar is the total energy
loss from electronic stopping applied by this fix since the start of
the latest run. It is considered "intensive".
The {start/stop} keywords of the "run"_run.html command have no effect
on this fix.
[Restrictions:]
This pair style is part of the USER-MISC package. It is only enabled if
LAMMPS was built with that package. See the "Build package"_Build_package.html
doc page for more info.
[Default:]
The default is no limitation by region, and minneigh = 1.
:line
:link(elstopping)
[(electronic stopping)] Wikipedia - Electronic Stopping Power: https://en.wikipedia.org/wiki/Stopping_power_%28particle_radiation%29
:link(Nordlund98)
[(Nordlund98)] Nordlund, Kai, et al. Physical Review B 57.13 (1998): 7556.
:link(Nordlund95)
[(Nordlund95)] Nordlund, Kai. Computational materials science 3.4 (1995): 448-456.
:link(SRIM)
[(SRIM)] SRIM webpage: http://www.srim.org/
:link(CasP)
[(CasP)] CasP webpage: https://www.helmholtz-berlin.de/people/gregor-schiwietz/casp_en.html
:link(PASS)
[(PASS)] PASS webpage: https://www.sdu.dk/en/DPASS

1
doc/src/fixes.txt
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@ -40,6 +40,7 @@ Fixes :h1
fix_dt_reset
fix_efield
fix_ehex
fix_electron_stopping
fix_enforce2d
fix_eos_cv
fix_eos_table

1
doc/src/lammps.book
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@ -265,6 +265,7 @@ fix_drude_transform.html
fix_dt_reset.html
fix_efield.html
fix_ehex.html
fix_electron_stopping.html
fix_enforce2d.html
fix_eos_cv.html
fix_eos_table.html

6
doc/utils/sphinx-config/false_positives.txt
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@ -289,6 +289,7 @@ Cao
Capolungo
Caro
cartesian
CasP
Caswell
Cates
Cavium
@ -656,6 +657,7 @@ ec
Ec
ecoul
ecp
Ecut
edgeIDs
edihed
edim
@ -1255,6 +1257,7 @@ Jy
Jz
jzimmer
Kadiri
Kai
Kalia
Kamberaj
Kapfer
@ -1285,6 +1288,7 @@ Keir
Kelchner
Kelkar
Kemper
keV
Keyes
Khersonskii
Khrapak
@ -1627,6 +1631,7 @@ minima
minimizations
minimizer
minimizers
minneigh
minorder
minSteps
mintcream
@ -2944,6 +2949,7 @@ Wi
Wicaksono
wih
Wijk
Wikipedia
wildcard
Wildcard
Wirnsberger

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examples/USER/misc/electron_stopping/Si.Si.elstop Normal file
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@ -0,0 +1,14 @@
# Electronic stopping for Si in Si
# Uses metal units
# Kinetic energy in eV, stopping power in eV/A
# For other atom types, add columns.
# energy Si in Si
3918.2 6.541
15672.9 13.091
35263.9 19.660
62691.5 26.257
97955.4 32.889
141055.9 39.566
191992.0 46.292
250766.1 53.074

1
examples/USER/misc/electron_stopping/Si.sw Symbolic link
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@ -0,0 +1 @@
../../../../potentials/Si.sw

38
examples/USER/misc/electron_stopping/in.elstop Normal file
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@ -0,0 +1,38 @@
# Test case / example for fix electron/stopping
# Perfect Si lattice with one primary knock-on atom.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 5.431
region rbox block -10 10 -10 10 -10 10
create_box 1 rbox
mass 1 28.0855
create_atoms 1 box
velocity all create 300 42534 mom yes rot yes
group gPKA id 1
velocity gPKA set 1120 1620 389
pair_style sw
pair_coeff * * Si.sw Si
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop
fix fnve all nve
thermo 10
thermo_style custom step time dt f_fel
#compute ek all ke/atom
#dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek
run 5000

39
examples/USER/misc/electron_stopping/in.elstop.only Normal file
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@ -0,0 +1,39 @@
# Test case / example for fix electron/stopping
# One fast atom, no other interactions.
# Stopping only applied in a smaller box in the middle.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 1
region rbox block -100 100 -100 100 -100 100
region rsmallbox block -90 90 -90 90 -90 90
create_box 1 rbox
mass 1 28.0855
create_atoms 1 single 0 0 0
velocity all set 1120 1620 389
pair_style zero 1
pair_coeff * * 1
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
fix fnve all nve
compute ek all ke/atom
compute ektot all reduce sum c_ek
thermo 100
thermo_style custom step time dt f_fel c_ektot
#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek
run 10000

597
examples/USER/misc/electron_stopping/log.20Mar19.elstop.g++.1 Normal file
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@ -0,0 +1,597 @@
LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# Perfect Si lattice with one primary knock-on atom.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region rbox block -10 10 -10 10 -10 10
create_box 1 rbox
Created orthogonal box = (-54.31 -54.31 -54.31) to (54.31 54.31 54.31)
1 by 1 by 1 MPI processor grid
mass 1 28.0855
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.00282311 secs
velocity all create 300 42534 mom yes rot yes
group gPKA id 1
1 atoms in group gPKA
velocity gPKA set 1120 1620 389
pair_style sw
pair_coeff * * Si.sw Si
Reading potential file Si.sw with DATE: 2007-06-11
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop
fix fnve all nve
thermo 10
thermo_style custom step time dt f_fel
#compute ek all ke/atom
#dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek
run 5000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77118
ghost atom cutoff = 5.77118
binsize = 2.88559, bins = 38 38 38
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair sw, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) fix electron/stopping, occasional, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes
Step Time Dt f_fel
0 0 4.98128e-05 0
10 0.00030141297 7.4132113e-06 143.83504
20 0.00035951427 6.0316944e-06 171.53673
30 0.00057458971 3.5117251e-05 274.07596
40 0.00086591312 5.8243334e-06 412.87446
50 0.00090045701 2.1026443e-06 429.31458
60 0.00091828462 1.5368285e-06 437.79421
70 0.00093305888 1.4643253e-06 444.81982
80 0.00094860749 1.7487528e-06 452.21378
90 0.00097032161 3.0786693e-06 462.54244
100 0.0010787914 4.9354535e-05 514.16832
110 0.0012080771 2.321306e-06 575.68374
120 0.0012239682 1.0510328e-06 583.23471
130 0.0012325497 6.8272619e-07 587.30872
140 0.0012385196 5.1205819e-07 590.14077
150 0.001243165 4.1524338e-07 592.34294
160 0.0012470201 3.5380824e-07 594.1694
170 0.0012503578 3.1203776e-07 595.74992
180 0.0012533367 2.8236408e-07 597.15986
190 0.0012560575 2.6071908e-07 598.44711
200 0.0012585888 2.4474123e-07 599.64431
210 0.0012609803 2.3298466e-07 600.77504
220 0.0012632696 2.2453464e-07 601.85726
230 0.0012654871 2.1880713e-07 602.90531
240 0.0012676582 2.1543942e-07 603.93128
250 0.0012698054 2.1422997e-07 604.94591
260 0.0012719499 2.1510772e-07 605.95925
270 0.0012741128 2.1812163e-07 606.98126
280 0.0012763159 2.2344765e-07 608.02243
290 0.0012785839 2.3141489e-07 609.09436
300 0.0012809453 2.425587e-07 610.21066
310 0.0012834353 2.577174e-07 611.38806
320 0.0012860996 2.7820843e-07 612.64822
330 0.0012890001 3.0616141e-07 614.02061
340 0.0012922261 3.4518994e-07 615.54764
350 0.0012959145 4.0187423e-07 617.29438
360 0.0013002933 4.894618e-07 619.36917
370 0.0013057872 6.3886828e-07 621.97388
380 0.0013133355 9.4153332e-07 625.55502
390 0.0013257779 1.8246429e-06 631.46263
400 0.0013651328 1.4820738e-05 650.16503
410 0.0016916358 4.5528312e-05 805.3327
420 0.0020836696 2.6189823e-05 991.45963
430 0.002192113 5.1312984e-06 1042.8979
440 0.0022530638 1.1643276e-05 1071.7967
450 0.0025312898 1.5833134e-05 1203.6961
460 0.0028677695 3.9078523e-05 1363.0792
470 0.0032653301 3.9299497e-05 1551.2027
480 0.0036647478 4.1100578e-05 1739.9906
490 0.0040772194 3.6017871e-05 1934.7262
500 0.004246426 1.1620229e-05 2014.5366
510 0.0045410379 2.1151987e-05 2153.4172
520 0.0048951987 4.2067206e-05 2320.2216
530 0.0051251181 5.9152255e-06 2428.4156
540 0.0051740847 5.0188036e-06 2451.4388
550 0.0053207575 4.1618335e-05 2520.4067
560 0.0054412772 2.3641932e-06 2577.0541
570 0.005457552 1.0847369e-06 2584.6937
580 0.0054664476 7.1198746e-07 2588.8658
590 0.0054726999 5.3933302e-07 2591.796
600 0.0054776139 4.4178461e-07 2594.0976
610 0.0054817341 3.8039473e-07 2596.0263
620 0.0054853401 3.3924667e-07 2597.7135
630 0.0054885957 3.1069211e-07 2599.2361
640 0.0054916066 2.9064829e-07 2600.6439
650 0.0054944462 2.7678405e-07 2601.9712
660 0.0054971697 2.6772348e-07 2603.244
670 0.0054998211 2.6266505e-07 2604.4829
680 0.0055024383 2.6119265e-07 2605.7058
690 0.0055050563 2.6318733e-07 2606.929
700 0.0055077103 2.6880326e-07 2608.1691
710 0.0055104383 2.7849814e-07 2609.4439
720 0.0055132846 2.9313007e-07 2610.7742
730 0.0055163044 3.141612e-07 2612.186
740 0.0055195719 3.4406726e-07 2613.714
750 0.0055231932 3.8719688e-07 2615.4081
760 0.0055273329 4.5174267e-07 2617.3455
770 0.0055322712 5.5490406e-07 2619.6579
780 0.0055385515 7.3934538e-07 2622.6004
790 0.0055474645 1.1452909e-06 2626.7792
800 0.0055635927 2.6160295e-06 2634.3465
810 0.0057044835 3.9642931e-05 2700.5132
820 0.0060307501 2.9394558e-05 2853.6539
830 0.0063374404 8.5188148e-06 2997.4768
840 0.0063740052 1.4828325e-06 3014.6052
850 0.0063848364 7.5985425e-07 3019.6727
860 0.0063911095 5.0258852e-07 3022.6045
870 0.0063954921 3.7335256e-07 3024.6508
880 0.0063988506 2.9643864e-07 3026.2175
890 0.0064015712 2.4575869e-07 3027.4855
900 0.0064038584 2.1001191e-07 3028.5506
910 0.0064058333 1.8353805e-07 3029.4694
920 0.006407573 1.6320008e-07 3030.2782
930 0.0064091297 1.4712417e-07 3031.0014
940 0.0064105403 1.3412445e-07 3031.6562
950 0.0064118317 1.2341509e-07 3032.2552
960 0.0064130243 1.1445544e-07 3032.808
970 0.0064141337 1.0686175e-07 3033.3219
980 0.0064151722 1.0035437e-07 3033.8027
990 0.0064161498 9.4724852e-08 3034.2549
1000 0.0064170744 8.9814769e-08 3034.6824
1010 0.0064179527 8.5501639e-08 3035.0882
1020 0.0064187902 8.1689338e-08 3035.475
1030 0.0064195915 7.8301418e-08 3035.8449
1040 0.0064203606 7.5276356e-08 3036.1997
1050 0.0064211009 7.2564109e-08 3036.541
1060 0.0064218154 7.0123584e-08 3036.8703
1070 0.0064225065 6.7920744e-08 3037.1886
1080 0.0064231766 6.5927178e-08 3037.4971
1090 0.0064238276 6.4119002e-08 3037.7967
1100 0.0064244613 6.2476011e-08 3038.0882
1110 0.0064250792 6.0981016e-08 3038.3724
1120 0.0064256828 5.9619315e-08 3038.6498
1130 0.0064262733 5.8378279e-08 3038.9212
1140 0.0064268519 5.7247013e-08 3039.1869
1150 0.0064274196 5.6216088e-08 3039.4476
1160 0.0064279775 5.5277318e-08 3039.7037
1170 0.0064285264 5.4423582e-08 3039.9556
1180 0.006429067 5.3648672e-08 3040.2036
1190 0.0064296003 5.294717e-08 3040.4482
1200 0.0064301269 5.2314351e-08 3040.6897
1210 0.0064306474 5.1746091e-08 3040.9283
1220 0.0064311625 5.1238802e-08 3041.1644
1230 0.0064316729 5.0789368e-08 3041.3983
1240 0.0064321789 5.0395101e-08 3041.6301
1250 0.0064326813 5.0053692e-08 3041.8603
1260 0.0064331805 4.9763183e-08 3042.0889
1270 0.006433677 4.9521937e-08 3042.3163
1280 0.0064341713 4.9328614e-08 3042.5427
1290 0.0064346639 4.9182151e-08 3042.7682
1300 0.0064351552 4.9081752e-08 3042.9931
1310 0.0064356458 4.9026872e-08 3043.2177
1320 0.006436136 4.9017214e-08 3043.4421
1330 0.0064366262 4.9052721e-08 3043.6666
1340 0.0064371171 4.9133581e-08 3043.8912
1350 0.006437609 4.9260223e-08 3044.1164
1360 0.0064381023 4.9433327e-08 3044.3422
1370 0.0064385976 4.9653831e-08 3044.569
1380 0.0064390953 4.9922944e-08 3044.7968
1390 0.0064395959 5.0242164e-08 3045.0261
1400 0.0064401 5.0613297e-08 3045.2568
1410 0.006440608 5.1038483e-08 3045.4895
1420 0.0064411205 5.1520228e-08 3045.7242
1430 0.0064416381 5.2061443e-08 3045.9613
1440 0.0064421614 5.2665486e-08 3046.201
1450 0.006442691 5.3336219e-08 3046.4437
1460 0.0064432276 5.4078074e-08 3046.6896
1470 0.006443772 5.4896126e-08 3046.9392
1480 0.0064443249 5.5796191e-08 3047.1927
1490 0.0064448873 5.6784937e-08 3047.4506
1500 0.0064454599 5.7870017e-08 3047.7132
1510 0.0064460439 5.9060235e-08 3047.9812
1520 0.0064466403 6.0365742e-08 3048.2549
1530 0.0064472503 6.1798287e-08 3048.5349
1540 0.0064478752 6.337151e-08 3048.822
1550 0.0064485166 6.5101323e-08 3049.1166
1560 0.006449176 6.7006371e-08 3049.4197
1570 0.0064498554 6.9108623e-08 3049.732
1580 0.0064505567 7.1434118e-08 3050.0546
1590 0.0064512824 7.4013931e-08 3050.3885
1600 0.0064520352 7.6885409e-08 3050.7351
1610 0.0064528182 8.0093813e-08 3051.0957
1620 0.006453635 8.3694486e-08 3051.472
1630 0.0064544898 8.7755778e-08 3051.8661
1640 0.0064553876 9.2363047e-08 3052.2802
1650 0.0064563343 9.7624226e-08 3052.7171
1660 0.0064573371 1.0367771e-07 3053.1801
1670 0.0064584046 1.1070379e-07 3053.6733
1680 0.0064595476 1.1894157e-07 3054.2017
1690 0.0064607796 1.2871484e-07 3054.7716
1700 0.0064621178 1.4047265e-07 3055.391
1710 0.0064635847 1.5485559e-07 3056.0705
1720 0.0064652106 1.7280864e-07 3056.8241
1730 0.0064670371 1.9578361e-07 3057.6713
1740 0.0064691241 2.261258e-07 3058.6401
1750 0.0064715615 2.6787347e-07 3059.7724
1760 0.0064744931 3.2858822e-07 3061.1353
1770 0.0064781697 4.2416554e-07 3062.8461
1780 0.0064830857 5.9426003e-07 3065.1356
1790 0.0064904338 9.7042692e-07 3068.5608
1800 0.006504521 2.3570057e-06 3075.1339
1810 0.0066489551 2.5350137e-05 3142.596
1820 0.0067263358 2.0982567e-06 3178.7218
1830 0.0067413263 1.0389873e-06 3185.7117
1840 0.0067499639 7.021379e-07 3189.736
1850 0.0067561793 5.4125252e-07 3192.6298
1860 0.00676114 4.4920623e-07 3194.938
1870 0.0067653505 3.911598e-07 3196.8961
1880 0.0067690759 3.5254253e-07 3198.6279
1890 0.0067724748 3.2626983e-07 3200.2074
1900 0.0067756518 3.0855768e-07 3201.6834
1910 0.0067786819 2.9728199e-07 3203.0908
1920 0.0067816236 2.9125633e-07 3204.457
1930 0.0067845263 2.8989566e-07 3205.8049
1940 0.0067874357 2.9306921e-07 3207.156
1950 0.0067903982 3.0106889e-07 3208.5318
1960 0.006793465 3.1467844e-07 3209.9563
1970 0.0067966982 3.3537556e-07 3211.4583
1980 0.0068001793 3.6577201e-07 3213.0759
1990 0.0068040239 4.1056728e-07 3214.863
2000 0.0068084116 4.7878365e-07 3216.9034
2010 0.0068136505 5.897605e-07 3219.3409
2020 0.0068203489 7.9292336e-07 3222.4591
2030 0.0068300039 1.259738e-06 3226.9568
2040 0.0068484332 3.1869606e-06 3235.5484
2050 0.00704302 3.1308435e-05 3326.3332
2060 0.0073582601 1.9393034e-05 3473.3099
2070 0.0076291992 6.1118973e-06 3599.5265
2080 0.0076591273 1.397136e-06 3613.4525
2090 0.0076695786 7.5324795e-07 3618.31
2100 0.0076758692 5.1095756e-07 3621.2308
2110 0.0076803593 3.8613872e-07 3623.3137
2120 0.0076838539 3.1077232e-07 3624.9334
2130 0.0076867208 2.6065521e-07 3626.2611
2140 0.0076891581 2.2509342e-07 3627.3889
2150 0.007691284 1.9865679e-07 3628.372
2160 0.0076931748 1.7830513e-07 3629.2457
2170 0.0076948825 1.6220815e-07 3630.0343
2180 0.0076964439 1.4920028e-07 3630.7548
2190 0.0076978861 1.3850522e-07 3631.42
2200 0.0076992297 1.2958672e-07 3632.0393
2210 0.0077004907 1.2206289e-07 3632.6203
2220 0.0077016817 1.1565477e-07 3633.1687
2230 0.0077028128 1.1015407e-07 3633.6892
2240 0.0077038924 1.0540234e-07 3634.1859
2250 0.0077049274 1.0127711e-07 3634.6618
2260 0.0077059236 9.7682361e-08 3635.1197
2270 0.0077068859 9.454193e-08 3635.5619
2280 0.0077078187 9.1794781e-08 3635.9903
2290 0.0077087255 8.9391579e-08 3636.4067
2300 0.0077096098 8.7292175e-08 3636.8125
2310 0.0077104742 8.5463727e-08 3637.2092
2320 0.0077113216 8.3879281e-08 3637.598
2330 0.007712154 8.2516693e-08 3637.9798
2340 0.0077129738 8.1357804e-08 3638.3557
2350 0.0077137829 8.0387796e-08 3638.7267
2360 0.0077145831 7.9594705e-08 3639.0935
2370 0.0077153761 7.8969036e-08 3639.457
2380 0.0077161635 7.8503481e-08 3639.8178
2390 0.007716947 7.8192701e-08 3640.1769
2400 0.0077177281 7.8033171e-08 3640.5348
2410 0.0077185083 7.8023089e-08 3640.8923
2420 0.007719289 7.8162318e-08 3641.25
2430 0.0077200718 7.8452384e-08 3641.6087
2440 0.0077208582 7.8896522e-08 3641.9691
2450 0.0077216498 7.9499759e-08 3642.3318
2460 0.0077224481 8.026906e-08 3642.6977
2470 0.0077232549 8.1213529e-08 3643.0675
2480 0.0077240719 8.2344683e-08 3643.442
2490 0.0077249012 8.3676812e-08 3643.8222
2500 0.0077257448 8.5227445e-08 3644.209
2510 0.0077266049 8.7017961e-08 3644.6035
2520 0.0077274841 8.9074372e-08 3645.0068
2530 0.0077283852 9.1428349e-08 3645.4203
2540 0.0077293113 9.4118559e-08 3645.8454
2550 0.0077302659 9.7192441e-08 3646.2837
2560 0.0077312533 1.0070857e-07 3646.7372
2570 0.0077322781 1.0473987e-07 3647.208
2580 0.0077333458 1.0937801e-07 3647.6987
2590 0.007734463 1.1473957e-07 3648.2124
2600 0.0077356377 1.2097481e-07 3648.7528
2610 0.0077368793 1.2828037e-07 3649.3242
2620 0.0077381998 1.3691837e-07 3649.9322
2630 0.0077396139 1.4724543e-07 3650.5836
2640 0.0077411406 1.5975888e-07 3651.2873
2650 0.0077428048 1.7517253e-07 3652.0548
2660 0.0077446398 1.9454711e-07 3652.9016
2670 0.0077466922 2.1952673e-07 3653.8493
2680 0.0077490288 2.5279733e-07 3654.929
2690 0.0077517515 2.9905194e-07 3656.188
2700 0.0077550252 3.6725589e-07 3657.7029
2710 0.0077591434 4.7681009e-07 3659.6101
2720 0.0077647038 6.7839241e-07 3662.1874
2730 0.007773234 1.1552111e-06 3666.1446
2740 0.0077911374 3.3406902e-06 3674.458
2750 0.0079702 8.4184292e-06 3757.6696
2760 0.008006114 1.4496754e-06 3774.3449
2770 0.0080166835 7.3926386e-07 3779.2462
2780 0.0080227734 4.8640717e-07 3782.0672
2790 0.0080270055 3.5945058e-07 3784.0255
2800 0.0080302318 2.8394384e-07 3785.517
2810 0.008032832 2.3422206e-07 3786.7179
2820 0.0080350072 1.9916814e-07 3787.7215
2830 0.0080368761 1.7321525e-07 3788.5831
2840 0.0080385144 1.5327931e-07 3789.3377
2850 0.0080399734 1.3751893e-07 3790.0091
2860 0.0080412891 1.2476931e-07 3790.6141
2870 0.0080424879 1.1425897e-07 3791.1649
2880 0.0080435897 1.0545738e-07 3791.6707
2890 0.0080446097 9.7988142e-08 3792.1386
2900 0.0080455599 9.1577084e-08 3792.5741
2910 0.00804645 8.6019912e-08 3792.9818
2920 0.0080472879 8.1161402e-08 3793.3653
2930 0.0080480798 7.6881575e-08 3793.7275
2940 0.0080488311 7.3086284e-08 3794.0709
2950 0.0080495465 6.9700651e-08 3794.3977
2960 0.0080502295 6.666441e-08 3794.7094
2970 0.0080508836 6.3928523e-08 3795.0078
2980 0.0080515116 6.1452701e-08 3795.2941
2990 0.0080521158 5.9203545e-08 3795.5694
3000 0.0080526985 5.7153146e-08 3795.8346
3010 0.0080532614 5.5278009e-08 3796.0908
3020 0.0080538063 5.3558217e-08 3796.3386
3030 0.0080543347 5.1976785e-08 3796.5788
3040 0.0080548478 5.051914e-08 3796.8119
3050 0.0080553469 4.9172716e-08 3797.0385
3060 0.0080558329 4.7926619e-08 3797.2591
3070 0.0080563069 4.6771366e-08 3797.4741
3080 0.0080567697 4.5698662e-08 3797.6839
3090 0.0080572222 4.4701228e-08 3797.8889
3100 0.0080576649 4.3772647e-08 3798.0895
3110 0.0080580987 4.2907247e-08 3798.2858
3120 0.0080585241 4.2099999e-08 3798.4784
3130 0.0080589417 4.1346425e-08 3798.6672
3140 0.0080593519 4.0642535e-08 3798.8527
3150 0.0080597554 3.9984758e-08 3799.0351
3160 0.0080601524 3.9369895e-08 3799.2145
3170 0.0080605435 3.8795073e-08 3799.3911
3180 0.008060929 3.8257705e-08 3799.5651
3190 0.0080613093 3.7755461e-08 3799.7368
3200 0.0080616847 3.7286239e-08 3799.9062
3210 0.0080620556 3.6848135e-08 3800.0734
3220 0.0080624222 3.6439432e-08 3800.2387
3230 0.0080627848 3.6058573e-08 3800.4022
3240 0.0080631438 3.5704146e-08 3800.564
3250 0.0080634994 3.5374876e-08 3800.7241
3260 0.0080638517 3.5069606e-08 3800.8828
3270 0.0080642011 3.4787289e-08 3801.0402
3280 0.0080645478 3.4526978e-08 3801.1962
3290 0.008064892 3.4287819e-08 3801.3511
3300 0.0080652339 3.4069042e-08 3801.505
3310 0.0080655736 3.3869955e-08 3801.6578
3320 0.0080659115 3.368994e-08 3801.8098
3330 0.0080662477 3.3528444e-08 3801.961
3340 0.0080665823 3.3384981e-08 3802.1115
3350 0.0080669156 3.3259123e-08 3802.2613
3360 0.0080672476 3.3150499e-08 3802.4106
3370 0.0080675787 3.305879e-08 3802.5594
3380 0.008067909 3.2983732e-08 3802.7078
3390 0.0080682385 3.2925108e-08 3802.8559
3400 0.0080685676 3.288275e-08 3803.0038
3410 0.0080688963 3.2856537e-08 3803.1515
3420 0.0080692248 3.2846395e-08 3803.2991
3430 0.0080695532 3.2852293e-08 3803.4466
3440 0.0080698819 3.2874247e-08 3803.5943
3450 0.0080702108 3.2912319e-08 3803.742
3460 0.0080705401 3.2966617e-08 3803.89
3470 0.0080708701 3.3037293e-08 3804.0382
3480 0.0080712008 3.312455e-08 3804.1868
3490 0.0080715325 3.3228638e-08 3804.3358
3500 0.0080718653 3.3349858e-08 3804.4853
3510 0.0080721995 3.3488567e-08 3804.6355
3520 0.008072535 3.3645172e-08 3804.7862
3530 0.0080728723 3.3820145e-08 3804.9378
3540 0.0080732113 3.4014016e-08 3805.0901
3550 0.0080735524 3.4227383e-08 3805.2434
3560 0.0080738957 3.4460914e-08 3805.3977
3570 0.0080742414 3.4715354e-08 3805.5532
3580 0.0080745898 3.4991532e-08 3805.7098
3590 0.0080749411 3.5290364e-08 3805.8677
3600 0.0080752954 3.5612865e-08 3806.0271
3610 0.0080756531 3.5960156e-08 3806.188
3620 0.0080760143 3.6333475e-08 3806.3505
3630 0.0080763794 3.6734187e-08 3806.5148
3640 0.0080767487 3.7163802e-08 3806.681
3650 0.0080771224 3.7623985e-08 3806.8492
3660 0.0080775008 3.8116577e-08 3807.0196
3670 0.0080778843 3.8643614e-08 3807.1924
3680 0.0080782733 3.9207349e-08 3807.3676
3690 0.008078668 3.9810283e-08 3807.5455
3700 0.008079069 4.0455191e-08 3807.7262
3710 0.0080794766 4.114516e-08 3807.91
3720 0.0080798913 4.1883634e-08 3808.0971
3730 0.0080803137 4.2674459e-08 3808.2877
3740 0.0080807442 4.3521941e-08 3808.482
3750 0.0080811834 4.4430917e-08 3808.6803
3760 0.0080816321 4.5406834e-08 3808.883
3770 0.0080820908 4.6455843e-08 3809.0902
3780 0.0080825604 4.7584918e-08 3809.3025
3790 0.0080830416 4.8801987e-08 3809.5201
3800 0.0080835355 5.0116105e-08 3809.7436
3810 0.0080840429 5.1537653e-08 3809.9733
3820 0.0080845652 5.3078583e-08 3810.2097
3830 0.0080851034 5.4752728e-08 3810.4535
3840 0.008085659 5.6576175e-08 3810.7054
3850 0.0080862335 5.8567743e-08 3810.9659
3860 0.0080868289 6.0749572e-08 3811.236
3870 0.008087447 6.3147889e-08 3811.5166
3880 0.0080880901 6.5793981e-08 3811.8087
3890 0.008088761 6.8725458e-08 3812.1136
3900 0.0080894626 7.1987928e-08 3812.4327
3910 0.0080901986 7.5637206e-08 3812.7675
3920 0.008090973 7.9742316e-08 3813.1201
3930 0.0080917909 8.4389592e-08 3813.4926
3940 0.008092658 8.9688414e-08 3813.8879
3950 0.0080935816 9.5779352e-08 3814.3091
3960 0.0080945703 1.0284601e-07 3814.7604
3970 0.0080956349 1.1113264e-07 3815.2467
3980 0.0080967891 1.2097115e-07 3815.7742
3990 0.0080980502 1.3282379e-07 3816.3511
4000 0.0080994413 1.4735308e-07 3816.9878
4010 0.0081009931 1.6554202e-07 3817.6987
4020 0.0081027486 1.8891116e-07 3818.5035
4030 0.0081047696 2.1993774e-07 3819.4308
4040 0.0081071501 2.6293325e-07 3820.524
4050 0.0081100418 3.2608623e-07 3821.8531
4060 0.0081137136 4.2695471e-07 3823.5422
4070 0.0081187073 6.1068659e-07 3825.8415
4080 0.0081263808 1.0353843e-06 3829.3781
4090 0.0081421033 2.8175459e-06 3836.6316
4100 0.0083319479 3.0660994e-05 3924.296
4110 0.0086521081 2.4031675e-05 4072.0381
4120 0.0089367803 5.8263834e-06 4203.2922
4130 0.0089679114 1.6262217e-06 4217.6293
4140 0.0089805825 9.6546502e-07 4223.4594
4150 0.0089889356 7.1159925e-07 4227.3001
4160 0.0089954101 5.8311893e-07 4230.2754
4170 0.0090008803 5.1000973e-07 4232.7881
4180 0.0090057682 4.6713078e-07 4235.0326
4190 0.0090103206 4.4370361e-07 4237.1225
4200 0.0090147071 4.3491502e-07 4239.1361
4210 0.0090190645 4.3912951e-07 4241.1362
4220 0.0090235243 4.570826e-07 4243.1834
4230 0.0090282367 4.9222468e-07 4245.3469
4240 0.0090334045 5.5254852e-07 4247.72
4250 0.0090393478 6.5600428e-07 4250.4502
4260 0.0090466656 8.4827393e-07 4253.8133
4270 0.0090567641 1.2818738e-06 4258.457
4280 0.0090746835 2.9033891e-06 4266.7027
4290 0.0092346752 2.9451638e-05 4340.3839
4300 0.0093466586 4.9023913e-06 4391.9319
4310 0.0093992941 7.8400922e-06 4416.149
4320 0.0097053159 4.3362296e-05 4556.9393
4330 0.010037349 4.9648086e-05 4709.5604
4340 0.010297354 8.8232096e-06 4828.9697
4350 0.010503113 4.4016316e-05 4923.4016
4360 0.010926633 4.2142313e-05 5117.622
4370 0.011318805 4.0285407e-05 5297.2575
4380 0.011746199 4.3755472e-05 5492.8047
4390 0.012044606 2.1150168e-05 5629.1924
4400 0.01231664 7.0784321e-06 5753.4243
4410 0.01236554 3.954763e-06 5775.7358
4420 0.012415 8.8450437e-06 5798.2999
4430 0.012723996 3.6113036e-05 5939.2622
4440 0.013109261 4.5827638e-05 6114.8493
4450 0.013251276 2.6649019e-06 6179.5172
4460 0.013269544 1.2200106e-06 6187.8251
4470 0.013279619 8.155501e-07 6192.4028
4480 0.013286853 6.3300974e-07 6195.6879
4490 0.01329269 5.3347649e-07 6198.3373
4500 0.013297735 4.7451627e-07 6200.6261
4510 0.013302306 4.392029e-07 6202.6992
4520 0.013306599 4.1982963e-07 6204.6461
4530 0.013310757 4.1285331e-07 6206.5311
4540 0.013314895 4.1710029e-07 6208.4074
4550 0.013319128 4.3324769e-07 6210.3267
4560 0.013323586 4.6410935e-07 6212.348
4570 0.013328439 5.1597347e-07 6214.5493
4580 0.01333395 6.0235495e-07 6217.0498
4590 0.013340584 7.5537668e-07 6220.0613
4600 0.013349342 1.0699582e-06 6224.0388
4610 0.013363183 1.98365e-06 6230.3293
4620 0.013404081 1.4367775e-05 6248.9319
4630 0.013593325 3.787203e-06 6335.0239
4640 0.01361833 1.6441528e-06 6346.3866
4650 0.013632159 1.1592769e-06 6352.6667
4660 0.013642828 9.8623051e-07 6357.5101
4670 0.013652418 9.4451692e-07 6361.8626
4680 0.013662041 1.0034733e-06 6366.2295
4690 0.013672824 1.2061779e-06 6371.1243
4700 0.013686941 1.780995e-06 6377.5343
4710 0.013713088 4.7634009e-06 6389.4131
4720 0.013968014 3.9765415e-05 6505.2802
4730 0.014228787 6.2632217e-06 6623.7185
4740 0.014278333 4.7934169e-06 6646.2018
4750 0.014382212 5.1069055e-05 6693.3424
4760 0.014525205 2.0381123e-06 6758.2178
4770 0.014538504 8.2250651e-07 6764.2412
4780 0.014544984 4.9114353e-07 6767.1723
4790 0.014549144 3.4212232e-07 6769.0518
4800 0.014552156 2.589287e-07 6770.4109
4810 0.014554491 2.0641662e-07 6771.4633
4820 0.014556384 1.7052382e-07 6772.315
4830 0.014557966 1.4457875e-07 6773.0262
4840 0.014559319 1.250293e-07 6773.6339
4850 0.014560498 1.09819e-07 6774.1626
4860 0.014561539 9.7678962e-08 6774.629
4870 0.01456247 8.7785899e-08 6775.0453
4880 0.01456331 7.9583482e-08 6775.4205
4890 0.014564074 7.2682934e-08 6775.7613
4900 0.014564773 6.6804784e-08 6776.0732
4910 0.014565418 6.1743238e-08 6776.3601
4920 0.014566015 5.7343571e-08 6776.6256
4930 0.014566571 5.3487327e-08 6776.8723
4940 0.01456709 5.0082359e-08 6777.1026
4950 0.014567577 4.7055963e-08 6777.3183
4960 0.014568035 4.4350048e-08 6777.521
4970 0.014568467 4.1917669e-08 6777.712
4980 0.014568876 3.9720495e-08 6777.8926
4990 0.014569265 3.7726941e-08 6778.0636
5000 0.014569634 3.5910753e-08 6778.2261
Loop time of 24.155 on 1 procs for 5000 steps with 32000 atoms
Performance: 0.001 ns/day, 37368.951 hours/ns, 206.996 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 | 15.795 | 15.795 | 15.795 | 0.0 | 65.39
Neigh | 1.5182 | 1.5182 | 1.5182 | 0.0 | 6.29
Comm | 0.58555 | 0.58555 | 0.58555 | 0.0 | 2.42
Output | 0.0064323 | 0.0064323 | 0.0064323 | 0.0 | 0.03
Modify | 5.619 | 5.619 | 5.619 | 0.0 | 23.26
Other | | 0.6313 | | | 2.61
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 13556 ave 13556 max 13556 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: 576016 ave 576016 max 576016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 576016
Ave neighs/atom = 18.0005
Neighbor list builds = 68
Dangerous builds = 42
Total wall time: 0:00:24

597
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LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# Perfect Si lattice with one primary knock-on atom.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region rbox block -10 10 -10 10 -10 10
create_box 1 rbox
Created orthogonal box = (-54.31 -54.31 -54.31) to (54.31 54.31 54.31)
1 by 2 by 2 MPI processor grid
mass 1 28.0855
create_atoms 1 box
Created 32000 atoms
create_atoms CPU = 0.000856161 secs
velocity all create 300 42534 mom yes rot yes
group gPKA id 1
1 atoms in group gPKA
velocity gPKA set 1120 1620 389
pair_style sw
pair_coeff * * Si.sw Si
Reading potential file Si.sw with DATE: 2007-06-11
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop
fix fnve all nve
thermo 10
thermo_style custom step time dt f_fel
#compute ek all ke/atom
#dump mydump all custom 200 elstop.dump id x y z vx vy vz fx fy fz c_ek
run 5000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77118
ghost atom cutoff = 5.77118
binsize = 2.88559, bins = 38 38 38
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair sw, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
(2) fix electron/stopping, occasional, copy from (1)
attributes: full, newton on
pair build: copy
stencil: none
bin: none
Per MPI rank memory allocation (min/avg/max) = 3.825 | 3.825 | 3.825 Mbytes
Step Time Dt f_fel
0 0 4.98128e-05 0
10 0.00030141235 7.4131221e-06 143.83474
20 0.00035951242 6.0314282e-06 171.53584
30 0.00057457861 3.511731e-05 274.07067
40 0.00086591115 5.8248574e-06 412.87352
50 0.00090045749 2.102773e-06 429.31482
60 0.00091828633 1.5369556e-06 437.79502
70 0.00093306208 1.4645168e-06 444.82135
80 0.00094861336 1.7491631e-06 452.21657
90 0.00097033523 3.0804023e-06 462.54893
100 0.0010792154 4.9075683e-05 514.37014
110 0.0012080866 2.3201427e-06 575.68827
120 0.0012239719 1.0507964e-06 583.23648
130 0.0012325518 6.8263389e-07 587.30975
140 0.0012385211 5.1201217e-07 590.14147
150 0.0012431661 4.1521773e-07 592.34347
160 0.001247021 3.5379338e-07 594.16984
170 0.0012503586 3.1202939e-07 595.75031
180 0.0012533374 2.8236002e-07 597.16021
190 0.0012560582 2.6071816e-07 598.44745
200 0.0012585895 2.4474279e-07 599.64465
210 0.001260981 2.3298831e-07 600.7754
220 0.0012632704 2.2454021e-07 601.85763
230 0.001265488 2.1881458e-07 602.90571
240 0.0012676591 2.154488e-07 603.93173
250 0.0012698064 2.1424147e-07 604.94641
260 0.0012719511 2.1512161e-07 605.9598
270 0.0012741141 2.1813836e-07 606.98189
280 0.0012763174 2.2346783e-07 608.02314
290 0.0012785856 2.3143942e-07 609.09518
300 0.0012809473 2.4258888e-07 610.2116
310 0.0012834376 2.5775518e-07 611.38916
320 0.0012861023 2.7825685e-07 612.64953
330 0.0012890034 3.062254e-07 614.02218
340 0.0012922301 3.4527805e-07 615.54956
350 0.0012959196 4.0200263e-07 617.29679
360 0.0013003 4.8966484e-07 619.37233
370 0.0013057965 6.3923294e-07 621.9783
380 0.00131335 9.423535e-07 625.56194
390 0.0013258073 1.8277087e-06 631.47661
400 0.0013653313 1.4985239e-05 650.25939
410 0.0016927117 4.5643592e-05 805.84388
420 0.002085671 2.5698185e-05 992.40957
430 0.0021935861 5.3102217e-06 1043.597
440 0.0022614637 1.5788858e-05 1075.7807
450 0.0025463923 1.6989456e-05 1210.8535
460 0.0029095455 3.9205279e-05 1382.8591
470 0.003309122 3.8882183e-05 1571.9128
480 0.0037129772 4.0573389e-05 1762.7749
490 0.004120209 2.7525742e-05 1955.0148
500 0.0042711049 1.9373612e-05 2026.1805
510 0.0045860203 2.4773305e-05 2174.6208
520 0.004995259 3.8017877e-05 2367.3335
530 0.0051457762 5.4205615e-06 2438.1475
540 0.005203221 8.8625579e-06 2465.1577
550 0.0054221421 5.7304442e-06 2568.0888
560 0.0054524345 1.5599386e-06 2582.3169
570 0.0054645073 9.1093243e-07 2587.9819
580 0.0054723338 6.6033575e-07 2591.6518
590 0.0054782965 5.3155858e-07 2594.446
600 0.005483241 4.5581839e-07 2596.7619
610 0.0054875675 4.0821885e-07 2598.7875
620 0.0054915013 3.7775507e-07 2600.6287
630 0.0054951861 3.5898561e-07 2602.3529
640 0.0054987249 3.4911444e-07 2604.0086
650 0.0055021998 3.4682698e-07 2605.6342
660 0.0055056844 3.5182676e-07 2607.2643
670 0.0055092538 3.6473743e-07 2608.9342
680 0.0055129936 3.8730595e-07 2610.6841
690 0.0055170145 4.2303997e-07 2612.566
700 0.0055214749 4.7876507e-07 2614.6542
710 0.0055266296 5.6863699e-07 2617.0684
720 0.0055329452 7.2626141e-07 2620.0278
730 0.0055414528 1.0527596e-06 2624.0166
740 0.0055553208 2.0371511e-06 2630.523
750 0.0056023478 2.2133456e-05 2652.6057
760 0.0059007346 3.8610962e-05 2792.7168
770 0.0062508505 3.9428337e-05 2956.9697
780 0.0063682296 2.1223153e-06 3011.9927
790 0.0063824196 9.0656948e-07 3018.6346
800 0.0063896741 5.6137676e-07 3022.0266
810 0.0063944906 4.0276465e-07 3024.2763
820 0.0063980771 3.1284015e-07 3025.9499
830 0.0064009279 2.5537602e-07 3027.2789
840 0.006403292 2.1569057e-07 3028.3801
850 0.0064053117 1.8674792e-07 3029.32
860 0.0064070756 1.6477015e-07 3030.1402
870 0.0064086425 1.4755386e-07 3030.8682
880 0.0064100535 1.3373048e-07 3031.5232
890 0.0064113381 1.2240666e-07 3032.1191
900 0.0064125183 1.1297538e-07 3032.6662
910 0.0064136112 1.0501022e-07 3033.1724
920 0.0064146298 9.8203162e-08 3033.6439
930 0.0064155847 9.2326368e-08 3034.0856
940 0.0064164843 8.7207794e-08 3034.5015
950 0.0064173357 8.2715188e-08 3034.8948
960 0.0064181446 7.8745279e-08 3035.2682
970 0.0064189159 7.5216291e-08 3035.6241
980 0.0064196535 7.2062662e-08 3035.9642
990 0.0064203612 6.9231241e-08 3036.2903
1000 0.0064210418 6.6678502e-08 3036.6038
1010 0.006421698 6.4368478e-08 3036.9059
1020 0.0064223321 6.2271202e-08 3037.1976
1030 0.0064229461 6.0361517e-08 3037.4799
1040 0.0064235417 5.8618162e-08 3037.7537
1050 0.0064241206 5.702305e-08 3038.0197
1060 0.0064246841 5.556071e-08 3038.2784
1070 0.0064252336 5.4217838e-08 3038.5306
1080 0.0064257701 5.2982939e-08 3038.7768
1090 0.0064262948 5.1846034e-08 3039.0174
1100 0.0064268085 5.079843e-08 3039.2529
1110 0.006427312 4.9832523e-08 3039.4837
1120 0.0064278063 4.8941643e-08 3039.7101
1130 0.0064282919 4.811992e-08 3039.9325
1140 0.0064287697 4.7362175e-08 3040.1512
1150 0.0064292401 4.6663831e-08 3040.3665
1160 0.0064297038 4.6020833e-08 3040.5786
1170 0.0064301613 4.5429586e-08 3040.7878
1180 0.0064306131 4.4886899e-08 3040.9944
1190 0.0064310597 4.4389937e-08 3041.1986
1200 0.0064315016 4.3936183e-08 3041.4005
1210 0.006431939 4.3523406e-08 3041.6003
1220 0.0064323725 4.3149628e-08 3041.7984
1230 0.0064328025 4.2813101e-08 3041.9947
1240 0.0064332292 4.2512286e-08 3042.1896
1250 0.0064336531 4.2245836e-08 3042.3831
1260 0.0064340745 4.201258e-08 3042.5755
1270 0.0064344937 4.1811507e-08 3042.7668
1280 0.006434911 4.1641759e-08 3042.9572
1290 0.0064353268 4.1502622e-08 3043.1469
1300 0.0064357413 4.1393513e-08 3043.336
1310 0.0064361549 4.1313982e-08 3043.5247
1320 0.0064365678 4.1263699e-08 3043.713
1330 0.0064369803 4.1242458e-08 3043.9012
1340 0.0064373927 4.125017e-08 3044.0893
1350 0.0064378054 4.1286866e-08 3044.2775
1360 0.0064382185 4.1352691e-08 3044.466
1370 0.0064386324 4.1447915e-08 3044.6548
1380 0.0064390475 4.1572925e-08 3044.8441
1390 0.0064394639 4.1728238e-08 3045.034
1400 0.0064398819 4.1914501e-08 3045.2247
1410 0.006440302 4.2132499e-08 3045.4163
1420 0.0064407245 4.2383163e-08 3045.6091
1430 0.0064411496 4.2667584e-08 3045.803
1440 0.0064415776 4.2987016e-08 3045.9983
1450 0.0064420091 4.33429e-08 3046.1952
1460 0.0064424443 4.3736874e-08 3046.3938
1470 0.0064428835 4.4170794e-08 3046.5944
1480 0.0064433274 4.4646761e-08 3046.797
1490 0.0064437761 4.5167139e-08 3047.0019
1500 0.0064442303 4.5734596e-08 3047.2093
1510 0.0064446904 4.6352132e-08 3047.4195
1520 0.0064451569 4.7023127e-08 3047.6327
1530 0.0064456303 4.7751389e-08 3047.849
1540 0.0064461114 4.8541214e-08 3048.0689
1550 0.0064466006 4.9397455e-08 3048.2926
1560 0.0064470987 5.0325606e-08 3048.5204
1570 0.0064476064 5.1331902e-08 3048.7527
1580 0.0064481245 5.2423434e-08 3048.9899
1590 0.006448654 5.3608296e-08 3049.2323
1600 0.0064491958 5.4895757e-08 3049.4804
1610 0.006449751 5.6296469e-08 3049.7347
1620 0.0064503207 5.7822727e-08 3049.9959
1630 0.0064509063 5.9488788e-08 3050.2644
1640 0.0064515092 6.1311263e-08 3050.5409
1650 0.0064521312 6.3309616e-08 3050.8263
1660 0.006452774 6.5506785e-08 3051.1214
1670 0.0064534398 6.7929981e-08 3051.4272
1680 0.0064541309 7.0611714e-08 3051.7448
1690 0.0064548502 7.3591127e-08 3052.0755
1700 0.0064556007 7.6915753e-08 3052.4207
1710 0.0064563863 8.064386e-08 3052.7823
1720 0.0064572113 8.4847627e-08 3053.1621
1730 0.0064580807 8.9617502e-08 3053.5627
1740 0.0064590008 9.5068304e-08 3053.9869
1750 0.006459979 1.0134793e-07 3054.4381
1760 0.0064610244 1.0865003e-07 3054.9206
1770 0.0064621483 1.1723301e-07 3055.4397
1780 0.0064633651 1.2744917e-07 3056.0021
1790 0.0064646931 1.3979108e-07 3056.6163
1800 0.0064661566 1.5496815e-07 3057.2937
1810 0.0064677883 1.7403894e-07 3058.0494
1820 0.006469634 1.9865267e-07 3058.9049
1830 0.0064717601 2.3152064e-07 3059.8912
1840 0.0064742682 2.7741818e-07 3061.0556
1850 0.0064773249 3.4556351e-07 3062.4759
1860 0.0064812294 4.5619653e-07 3064.2917
1870 0.0064866019 6.6337441e-07 3066.7924
1880 0.0064950748 1.1706786e-06 3070.7399
1890 0.0065140322 3.7878566e-06 3079.5809
1900 0.0066957122 6.7105464e-06 3164.3691
1910 0.0067279909 1.493224e-06 3179.4195
1920 0.0067392058 8.1410321e-07 3184.6428
1930 0.0067460435 5.5996376e-07 3187.8246
1940 0.0067509948 4.2936252e-07 3190.1267
1950 0.0067549055 3.5072462e-07 3191.9436
1960 0.0067581623 2.9865016e-07 3193.4556
1970 0.0067609737 2.6192794e-07 3194.7601
1980 0.0067634648 2.3486813e-07 3195.9153
1990 0.0067657165 2.1428715e-07 3196.9589
2000 0.0067677841 1.9827071e-07 3197.9167
2010 0.0067697074 1.8560268e-07 3198.8073
2020 0.006771516 1.7547663e-07 3199.6445
2030 0.0067732327 1.6733961e-07 3200.4388
2040 0.0067748755 1.6080268e-07 3201.1987
2050 0.0067764591 1.5558723e-07 3201.931
2060 0.0067779957 1.5149159e-07 3202.6414
2070 0.0067794958 1.4836976e-07 3203.3348
2080 0.0067809687 1.4611749e-07 3204.0155
2090 0.0067824227 1.4466322e-07 3204.6874
2100 0.0067838655 1.4396229e-07 3205.3542
2110 0.0067853047 1.4399348e-07 3206.0191
2120 0.0067867474 1.4475745e-07 3206.6858
2130 0.0067882012 1.4627671e-07 3207.3576
2140 0.0067896737 1.4859736e-07 3208.0381
2150 0.0067911733 1.5179256e-07 3208.7311
2160 0.0067927092 1.5596849e-07 3209.4411
2170 0.0067942917 1.6127347e-07 3210.1728
2180 0.0067959331 1.6791214e-07 3210.9319
2190 0.0067976479 1.7616698e-07 3211.7251
2200 0.0067994539 1.8643208e-07 3212.5608
2210 0.0068013736 1.9926751e-07 3213.4494
2220 0.0068034361 2.154897e-07 3214.4044
2230 0.0068056803 2.3632937e-07 3215.4441
2240 0.0068081604 2.6372257e-07 3216.5937
2250 0.0068109549 3.0088625e-07 3217.8897
2260 0.0068141846 3.5356212e-07 3219.3884
2270 0.0068180485 4.330391e-07 3221.1825
2280 0.0068229109 5.6479966e-07 3223.4417
2290 0.0068295488 8.2016289e-07 3226.5284
2300 0.0068401389 1.4950446e-06 3231.4568
2310 0.0068668194 6.4794351e-06 3243.8847
2320 0.0071339944 2.3817631e-05 3368.3827
2330 0.0074221156 3.4144405e-05 3502.5364
2340 0.007650075 3.3142879e-06 3608.5998
2350 0.0076703526 1.1927138e-06 3618.0215
2360 0.0076797526 7.185434e-07 3622.3847
2370 0.0076859146 5.1648342e-07 3625.2424
2380 0.0076905359 4.0623045e-07 3627.3839
2390 0.0076942651 3.3753265e-07 3629.1108
2400 0.0076974175 2.910504e-07 3630.5697
2410 0.0077001699 2.5780894e-07 3631.8426
2420 0.007702631 2.3309498e-07 3632.9803
2430 0.007704873 2.1420535e-07 3634.0161
2440 0.0077069459 1.9948463e-07 3634.9733
2450 0.0077088862 1.8786685e-07 3635.869
2460 0.0077107216 1.7863849e-07 3636.716
2470 0.0077124736 1.713078e-07 3637.5242
2480 0.0077141595 1.6552875e-07 3638.3017
2490 0.0077157937 1.6105508e-07 3639.0552
2500 0.0077173883 1.5771154e-07 3639.7903
2510 0.0077189541 1.553756e-07 3640.5121
2520 0.0077205008 1.539658e-07 3641.2249
2530 0.0077220373 1.534345e-07 3641.933
2540 0.0077235724 1.5376384e-07 3642.6405
2550 0.0077251148 1.5496427e-07 3643.3513
2560 0.0077266731 1.5707538e-07 3644.0695
2570 0.007728257 1.6016917e-07 3644.7995
2580 0.0077298765 1.6435633e-07 3645.5461
2590 0.0077315435 1.6979645e-07 3646.3147
2600 0.0077332712 1.7671412e-07 3647.1115
2610 0.0077350759 1.8542415e-07 3647.944
2620 0.0077369773 1.9637153e-07 3648.8214
2630 0.0077390006 2.1019669e-07 3649.7553
2640 0.0077411783 2.2784614e-07 3650.7609
2650 0.0077435548 2.5076917e-07 3651.8588
2660 0.0077461922 2.8128932e-07 3653.0779
2670 0.0077491826 3.233607e-07 3654.4608
2680 0.0077526703 3.8426634e-07 3656.0746
2690 0.0077569014 4.7896536e-07 3658.0337
2700 0.0077623476 6.435095e-07 3660.5572
2710 0.0077700972 9.9066415e-07 3664.1508
2720 0.0077837321 2.1192489e-06 3670.4787
2730 0.0078537309 5.0478452e-05 3702.9978
2740 0.0080019842 2.234588e-06 3771.8639
2750 0.0080167983 9.3912008e-07 3778.7349
2760 0.0080243022 5.7998894e-07 3782.2116
2770 0.0080292782 4.1619434e-07 3784.5147
2780 0.0080329859 3.2365852e-07 3786.2291
2790 0.0080359374 2.6464667e-07 3787.5927
2800 0.0080383893 2.2394834e-07 3788.7244
2810 0.0080404882 1.9429813e-07 3789.6924
2820 0.0080423251 1.7180333e-07 3790.5389
2830 0.0080439606 1.5419708e-07 3791.292
2840 0.0080454366 1.4007294e-07 3791.9711
2850 0.0080467835 1.2851365e-07 3792.5904
2860 0.0080480239 1.1889632e-07 3793.1603
2870 0.0080491753 1.1078364e-07 3793.689
2880 0.0080502511 1.0385986e-07 3794.1826
2890 0.0080512621 9.7891518e-08 3794.6462
2900 0.0080522171 9.2702379e-08 3795.0838
2910 0.0080531232 8.815703e-08 3795.4988
2920 0.0080539863 8.4149767e-08 3795.8939
2930 0.0080548115 8.0596927e-08 3796.2714
2940 0.0080556029 7.7431468e-08 3796.6332
2950 0.0080563642 7.4599072e-08 3796.9811
2960 0.0080570985 7.2055292e-08 3797.3166
2970 0.0080578086 6.9763432e-08 3797.6407
2980 0.0080584967 6.7692955e-08 3797.9548
2990 0.0080591651 6.5818259e-08 3798.2596
3000 0.0080598155 6.4117744e-08 3798.5562
3010 0.0080604496 6.2573076e-08 3798.8452
3020 0.0080610689 6.1168613e-08 3799.1273
3030 0.0080616747 5.9890948e-08 3799.4033
3040 0.0080622683 5.8728542e-08 3799.6735
3050 0.0080628507 5.7671429e-08 3799.9386
3060 0.0080634231 5.6710976e-08 3800.199
3070 0.0080639862 5.5839691e-08 3800.4551
3080 0.008064541 5.5051058e-08 3800.7074
3090 0.0080650882 5.4339406e-08 3800.9562
3100 0.0080656287 5.3699803e-08 3801.2018
3110 0.008066163 5.3127961e-08 3801.4446
3120 0.008066692 5.2620159e-08 3801.6849
3130 0.0080672161 5.2173187e-08 3801.923
3140 0.0080677361 5.1784286e-08 3802.1591
3150 0.0080682524 5.1451107e-08 3802.3936
3160 0.0080687656 5.1171678e-08 3802.6266
3170 0.0080692762 5.0944369e-08 3802.8584
3180 0.0080697848 5.0767875e-08 3803.0892
3190 0.0080702919 5.064119e-08 3803.3194
3200 0.0080707979 5.0563598e-08 3803.549
3210 0.0080713034 5.0534662e-08 3803.7784
3220 0.0080718088 5.0554215e-08 3804.0077
3230 0.0080723146 5.0622362e-08 3804.2373
3240 0.0080728213 5.073948e-08 3804.4672
3250 0.0080733294 5.090622e-08 3804.6978
3260 0.0080738394 5.1123521e-08 3804.9292
3270 0.0080743518 5.139262e-08 3805.1618
3280 0.0080748671 5.171507e-08 3805.3957
3290 0.0080753859 5.2092761e-08 3805.6311
3300 0.0080759088 5.2527952e-08 3805.8685
3310 0.0080764362 5.3023303e-08 3806.1079
3320 0.0080769689 5.3581914e-08 3806.3498
3330 0.0080775075 5.4207378e-08 3806.5944
3340 0.0080780526 5.4903844e-08 3806.842
3350 0.0080786051 5.567608e-08 3807.093
3360 0.0080791656 5.652957e-08 3807.3477
3370 0.0080797351 5.7470611e-08 3807.6065
3380 0.0080803144 5.8506444e-08 3807.8698
3390 0.0080809045 5.9645402e-08 3808.1381
3400 0.0080815065 6.0897097e-08 3808.412
3410 0.0080821215 6.2272649e-08 3808.6918
3420 0.0080827509 6.3784959e-08 3808.9782
3430 0.0080833961 6.5449061e-08 3809.272
3440 0.0080840587 6.7282544e-08 3809.5737
3450 0.0080847405 6.9306098e-08 3809.8843
3460 0.0080854434 7.1544197e-08 3810.2047
3470 0.0080861698 7.402597e-08 3810.5359
3480 0.0080869223 7.6786336e-08 3810.8791
3490 0.0080877037 7.9867475e-08 3811.2357
3500 0.0080885176 8.3320783e-08 3811.6073
3510 0.0080893679 8.7209484e-08 3811.9957
3520 0.0080902594 9.1612182e-08 3812.4031
3530 0.0080911975 9.662777e-08 3812.8321
3540 0.008092189 1.0238234e-07 3813.2857
3550 0.008093242 1.0903907e-07 3813.7677
3560 0.0080943663 1.1681285e-07 3814.2827
3570 0.0080955744 1.2599212e-07 3814.8364
3580 0.0080968821 1.3697303e-07 3815.4361
3590 0.0080983096 1.5031413e-07 3816.0912
3600 0.008099884 1.6682798e-07 3816.8142
3610 0.0081016421 1.877419e-07 3817.6222
3620 0.0081036359 2.1499717e-07 3818.5391
3630 0.0081059419 2.5184713e-07 3819.6004
3640 0.0081086795 3.041685e-07 3820.8614
3650 0.0081120491 3.8370792e-07 3822.4147
3660 0.0081164246 5.1761443e-07 3824.4335
3670 0.0081226282 7.8476649e-07 3827.2984
3680 0.0081330874 1.5377267e-06 3832.133
3690 0.0081640997 9.4754571e-06 3846.4828
3700 0.0084647088 3.6520628e-05 3985.6105
3710 0.0087788105 5.0607918e-05 4130.8576
3720 0.0089496823 2.7369422e-06 4209.8144
3730 0.0089676915 1.1442905e-06 4218.1247
3740 0.0089769276 7.2591487e-07 4222.3827
3750 0.0089832427 5.3867242e-07 4225.2918
3760 0.0089881163 4.3436406e-07 4227.5353
3770 0.0089921427 3.689283e-07 4229.3876
3780 0.0089956201 3.2480899e-07 4230.9866
3790 0.0089987196 2.9368682e-07 4232.4111
3800 0.0090015492 2.7114137e-07 4233.711
3810 0.0090041821 2.5463023e-07 4234.9202
3820 0.0090066711 2.4261002e-07 4236.0629
3830 0.0090090563 2.3411372e-07 4237.1578
3840 0.0090113701 2.2853263e-07 4238.2196
3850 0.0090136398 2.2549889e-07 4239.2611
3860 0.0090158898 2.2482231e-07 4240.2936
3870 0.0090181435 2.264602e-07 4241.3277
3880 0.0090204243 2.3051066e-07 4242.3742
3890 0.0090227572 2.3722751e-07 4243.4449
3900 0.0090251709 2.4706119e-07 4244.5528
3910 0.0090276995 2.6073849e-07 4245.7136
3920 0.0090303862 2.7940938e-07 4246.9474
3930 0.0090332884 3.0492215e-07 4248.2805
3940 0.0090364872 3.4036714e-07 4249.7505
3950 0.0090401038 3.9124064e-07 4251.4133
3960 0.0090443343 4.6822852e-07 4253.3593
3970 0.0090495296 5.9498137e-07 4255.7504
3980 0.0090564177 8.3552398e-07 4258.9229
3990 0.0090669429 1.4384739e-06 4263.774
4000 0.0090904831 4.9111984e-06 4274.6331
4010 0.0092929124 8.3135371e-06 4368.0633
4020 0.0093414419 3.1334206e-06 4390.4447
4030 0.0093714047 3.1966251e-06 4404.2581
4040 0.0094176451 9.8265197e-06 4425.5788
4050 0.0097772862 4.2787238e-05 4591.3956
4060 0.010043914 5.0703357e-05 4714.2148
4070 0.010275503 5.9586189e-06 4820.8179
4080 0.010329372 6.4730027e-06 4845.5948
4090 0.010580719 3.2675549e-05 4961.1991
4100 0.01097933 4.1824022e-05 5144.3777
4110 0.011375225 4.4528389e-05 5326.1041
4120 0.011791986 4.4629128e-05 5517.1914
4130 0.012199057 3.8467532e-05 5703.6209
4140 0.012388718 1.6598211e-05 5790.3997
4150 0.012719145 2.6617697e-05 5941.4863
4160 0.013138874 3.9714695e-05 6133.2127
4170 0.013296898 5.7028372e-06 6205.3279
4180 0.013359491 1.0623338e-05 6233.8756
4190 0.013580279 4.9259166e-06 6334.5676
4200 0.013608204 1.5476759e-06 6347.2885
4210 0.013620408 9.4152281e-07 6352.8431
4220 0.013628594 7.0110358e-07 6356.5664
4230 0.01363499 5.7777895e-07 6359.474
4240 0.013640419 5.071712e-07 6361.941
4250 0.013645286 4.6571283e-07 6364.1515
4260 0.013649829 4.4320314e-07 6366.2145
4270 0.013654213 4.3508698e-07 6368.2055
4280 0.013658575 4.3986766e-07 6370.186
4290 0.013663045 4.5837677e-07 6372.2157
4300 0.013667773 4.9416073e-07 6374.363
4310 0.013672963 5.5535604e-07 6376.7211
4320 0.01367894 6.6021298e-07 6379.4372
4330 0.013686311 8.5526524e-07 6382.7882
4340 0.013696507 1.296644e-06 6387.4262
4350 0.013714701 2.9652221e-06 6395.7088
4360 0.013881439 3.5899661e-05 6471.6738
4370 0.014196617 3.1253608e-05 6615.1811
4380 0.014504048 7.0683429e-06 6755.0394
4390 0.014536871 1.4515319e-06 6769.9538
4400 0.014547629 7.6742092e-07 6774.8365
4410 0.01455401 5.1561918e-07 6777.7294
4420 0.014558528 3.8717171e-07 6779.7758
4430 0.014562024 3.1004583e-07 6781.3579
4440 0.014564879 2.5893679e-07 6782.6486
4450 0.014567296 2.2275131e-07 6783.7406
4460 0.014569397 1.9588676e-07 6784.6888
4470 0.014571258 1.7521879e-07 6785.5285
4480 0.014572934 1.5887218e-07 6786.2838
4490 0.014574461 1.4565562e-07 6786.9717
4500 0.014575867 1.3477717e-07 6787.6046
4510 0.014577173 1.2569059e-07 6788.1919
4520 0.014578394 1.1800737e-07 6788.741
4530 0.014579544 1.1144387e-07 6789.2576
4540 0.014580632 1.0578845e-07 6789.7464
4550 0.014581667 1.0088007e-07 6790.2111
4560 0.014582656 9.6594222e-08 6790.6548
4570 0.014583605 9.283317e-08 6791.0802
4580 0.014584518 8.9519251e-08 6791.4895
4590 0.0145854 8.6590045e-08 6791.8845
4600 0.014586254 8.3994895e-08 6792.267
4610 0.014587083 8.1692339e-08 6792.6383
4620 0.014587891 7.9648193e-08 6792.9997
4630 0.014588679 7.7834097e-08 6793.3523
4640 0.01458945 7.6226411e-08 6793.6971
4650 0.014590205 7.4805352e-08 6794.035
4660 0.014590948 7.3554327e-08 6794.3668
4670 0.014591678 7.2459408e-08 6794.6932
4680 0.014592398 7.1508917e-08 6795.015
4690 0.01459311 7.0693097e-08 6795.3328
4700 0.014593813 7.0003852e-08 6795.6471
4710 0.014594511 6.9434537e-08 6795.9585
4720 0.014595203 6.8979799e-08 6796.2676
4730 0.014595891 6.8635445e-08 6796.5748
4740 0.014596576 6.839835e-08 6796.8807
4750 0.01459726 6.8266383e-08 6797.1857
4760 0.014597942 6.823836e-08 6797.4903
4770 0.014598625 6.8314021e-08 6797.795
4780 0.014599309 6.849402e-08 6798.1003
4790 0.014599995 6.8779943e-08 6798.4065
4800 0.014600684 6.9174339e-08 6798.7143
4810 0.014601378 6.9680779e-08 6799.0241
4820 0.014602078 7.0303936e-08 6799.3364
4830 0.014602784 7.1049693e-08 6799.6517
4840 0.014603498 7.1925284e-08 6799.9707
4850 0.014604222 7.2939475e-08 6800.294
4860 0.014604956 7.4102791e-08 6800.6221
4870 0.014605703 7.5427802e-08 6800.9557
4880 0.014606464 7.6929481e-08 6801.2958
4890 0.014607241 7.8625665e-08 6801.643
4900 0.014608036 8.0537626e-08 6801.9983
4910 0.01460885 8.2690811e-08 6802.3627
4920 0.014609688 8.5115787e-08 6802.7374
4930 0.014610551 8.7849474e-08 6803.1237
4940 0.014611443 9.0936752e-08 6803.5231
4950 0.014612368 9.4432608e-08 6803.9372
4960 0.01461333 9.8405013e-08 6804.3681
4970 0.014614334 1.0293885e-07 6804.8181
4980 0.014615386 1.0814135e-07 6805.2899
4990 0.014616494 1.1414984e-07 6805.7869
5000 0.014617666 1.2114278e-07 6806.313
Loop time of 9.26846 on 4 procs for 5000 steps with 32000 atoms
Performance: 0.006 ns/day, 4250.474 hours/ns, 539.464 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 | 4.6281 | 4.7789 | 5.1937 | 11.0 | 51.56
Neigh | 0.40488 | 0.41576 | 0.43895 | 2.1 | 4.49
Comm | 0.8478 | 1.2799 | 1.4349 | 22.1 | 13.81
Output | 0.0048099 | 0.016429 | 0.050251 | 15.2 | 0.18
Modify | 2.1042 | 2.1347 | 2.1706 | 1.6 | 23.03
Other | | 0.6427 | | | 6.93
Nlocal: 8000 ave 8033 max 7977 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost: 6061.25 ave 6085 max 6028 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 144002 ave 144601 max 143596 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 576008
Ave neighs/atom = 18.0003
Neighbor list builds = 67
Dangerous builds = 38
Total wall time: 0:00:09

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LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# One fast atom, no other interactions.
# Stopping only applied in a smaller box in the middle.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 1
Lattice spacing in x,y,z = 1 1 1
region rbox block -100 100 -100 100 -100 100
region rsmallbox block -90 90 -90 90 -90 90
create_box 1 rbox
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 1 by 1 MPI processor grid
mass 1 28.0855
create_atoms 1 single 0 0 0
Created 1 atoms
create_atoms CPU = 4.05312e-06 secs
velocity all set 1120 1620 389
pair_style zero 1
pair_coeff * * 1
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
fix fnve all nve
compute ek all ke/atom
compute ektot all reduce sum c_ek
thermo 100
thermo_style custom step time dt f_fel c_ektot
#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3
ghost atom cutoff = 3
binsize = 1.5, bins = 134 134 134
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) fix electron/stopping, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.31 | 13.31 | 13.31 Mbytes
Step Time Dt f_fel c_ektot
0 0 4.98128e-05 0 5865.5525
100 0.0049972222 5.0137252e-05 76.048699 5789.883
200 0.010027278 5.0467945e-05 151.67477 5714.2548
300 0.015090636 5.0803375e-05 226.8806 5639.0469
400 0.020187777 5.1143663e-05 301.6685 5564.2569
500 0.025319192 5.1488933e-05 376.04082 5489.8825
600 0.030485386 5.1839314e-05 449.99984 5415.9215
700 0.035686876 5.2194938e-05 523.54788 5342.3714
800 0.040924195 5.2555944e-05 596.68721 5269.23
900 0.046197886 5.2922477e-05 669.42011 5196.4951
1000 0.05150851 5.3294685e-05 741.74883 5124.1643
1100 0.056856642 5.3672723e-05 813.67563 5052.2355
1200 0.062229338 5.3731851e-05 824.43012 5041.1224
1300 0.067602524 5.3731851e-05 824.43012 5041.1224
1400 0.072978188 5.387166e-05 850.91948 5014.9907
1500 0.07838447 5.425887e-05 922.23961 4943.6685
1600 0.08382978 5.4652329e-05 993.16341 4872.7428
1700 0.089299984 5.4705935e-05 1002.3545 4863.198
1800 0.094770578 5.4705935e-05 1002.3545 4863.198
1900 0.10024117 5.4705935e-05 1002.3545 4863.198
2000 0.10571333 5.4819488e-05 1022.8338 4843.0716
2100 0.11121515 5.5222127e-05 1093.1986 4772.7048
2200 0.11675757 5.5631458e-05 1163.1724 4702.7291
2300 0.12234126 5.6047675e-05 1232.7573 4633.1422
2400 0.12796692 5.6470985e-05 1301.9555 4563.942
2500 0.13363527 5.6901598e-05 1370.7692 4495.1264
2600 0.13934706 5.7339739e-05 1439.2006 4426.6932
2700 0.14510304 5.7785637e-05 1507.2516 4358.6403
2800 0.150904 5.8239536e-05 1574.9245 4290.9655
2900 0.15675076 5.8701688e-05 1642.2213 4223.6668
3000 0.16264416 5.9172358e-05 1709.1441 4156.7422
3100 0.16858505 5.9651822e-05 1775.695 4090.1894
3200 0.17457434 6.0140369e-05 1841.8761 4024.0064
3300 0.18061294 6.0638302e-05 1907.6894 3958.1913
3400 0.18669814 6.0949329e-05 1947.6558 3917.8967
3500 0.19279307 6.0949329e-05 1947.6558 3917.8967
3600 0.198888 6.0949329e-05 1947.6558 3917.8967
3700 0.20498294 6.0949329e-05 1947.6558 3917.8967
3800 0.21107787 6.0949329e-05 1947.6558 3917.8967
3900 0.2171728 6.0949329e-05 1947.6558 3917.8967
4000 0.22326773 6.0949329e-05 1947.6558 3917.8967
4100 0.22936267 6.0949329e-05 1947.6558 3917.8967
4200 0.2354576 6.0949329e-05 1947.6558 3917.8967
4300 0.24155253 6.0949329e-05 1947.6558 3917.8967
4400 0.24764747 6.0949329e-05 1947.6558 3917.8967
4500 0.2537424 6.0949329e-05 1947.6558 3917.8967
4600 0.25983733 6.0949329e-05 1947.6558 3917.8967
4700 0.26593227 6.0949329e-05 1947.6558 3917.8967
4800 0.2720272 6.0949329e-05 1947.6558 3917.8967
4900 0.27812213 6.0949329e-05 1947.6558 3917.8967
5000 0.28421706 6.0949329e-05 1947.6558 3917.8967
5100 0.290312 6.0949329e-05 1947.6558 3917.8967
5200 0.29640693 6.0949329e-05 1947.6558 3917.8967
5300 0.30250186 6.0949329e-05 1947.6558 3917.8967
5400 0.3085968 6.0949329e-05 1947.6558 3917.8967
5500 0.31469173 6.0949329e-05 1947.6558 3917.8967
5600 0.32078666 6.0949329e-05 1947.6558 3917.8967
5700 0.32688159 6.0949329e-05 1947.6558 3917.8967
5800 0.33297653 6.0949329e-05 1947.6558 3917.8967
5900 0.33907146 6.0949329e-05 1947.6558 3917.8967
6000 0.34516639 6.0949329e-05 1947.6558 3917.8967
6100 0.35126133 6.0949329e-05 1947.6558 3917.8967
6200 0.35735626 6.0949329e-05 1947.6558 3917.8967
6300 0.36345119 6.0949329e-05 1947.6558 3917.8967
6400 0.36954612 6.0949329e-05 1947.6558 3917.8967
6500 0.37564106 6.0949329e-05 1947.6558 3917.8967
6600 0.38173599 6.0949329e-05 1947.6558 3917.8967
6700 0.38783092 6.0949329e-05 1947.6558 3917.8967
6800 0.39392586 6.0949329e-05 1947.6558 3917.8967
6900 0.40002079 6.0949329e-05 1947.6558 3917.8967
7000 0.40611572 6.0949329e-05 1947.6558 3917.8967
7100 0.41221066 6.0949329e-05 1947.6558 3917.8967
7200 0.41830559 6.0949329e-05 1947.6558 3917.8967
7300 0.42440052 6.0949329e-05 1947.6558 3917.8967
7400 0.43049545 6.0949329e-05 1947.6558 3917.8967
7500 0.43659039 6.0949329e-05 1947.6558 3917.8967
7600 0.44268532 6.0949329e-05 1947.6558 3917.8967
7700 0.44878025 6.0949329e-05 1947.6558 3917.8967
7800 0.45487519 6.0949329e-05 1947.6558 3917.8967
7900 0.46097012 6.0949329e-05 1947.6558 3917.8967
8000 0.46706505 6.0949329e-05 1947.6558 3917.8967
8100 0.47315998 6.0949329e-05 1947.6558 3917.8967
8200 0.47925492 6.0949329e-05 1947.6558 3917.8967
8300 0.48534985 6.0949329e-05 1947.6558 3917.8967
8400 0.49144478 6.0949329e-05 1947.6558 3917.8967
8500 0.49753972 6.0949329e-05 1947.6558 3917.8967
8600 0.50363465 6.0949329e-05 1947.6558 3917.8967
8700 0.50972958 6.0949329e-05 1947.6558 3917.8967
8800 0.51582452 6.0949329e-05 1947.6558 3917.8967
8900 0.52191945 6.0949329e-05 1947.6558 3917.8967
9000 0.52801438 6.0949329e-05 1947.6558 3917.8967
9100 0.53410931 6.0949329e-05 1947.6558 3917.8967
9200 0.54020425 6.0949329e-05 1947.6558 3917.8967
9300 0.54629918 6.0949329e-05 1947.6558 3917.8967
9400 0.55239411 6.0949329e-05 1947.6558 3917.8967
9500 0.55848905 6.0949329e-05 1947.6558 3917.8967
9600 0.56458398 6.0949329e-05 1947.6558 3917.8967
9700 0.57067891 6.0949329e-05 1947.6558 3917.8967
9800 0.57677384 6.0949329e-05 1947.6558 3917.8967
9900 0.58286878 6.0949329e-05 1947.6558 3917.8967
10000 0.58896371 6.0949329e-05 1947.6558 3917.8967
Loop time of 1.25184 on 1 procs for 10000 steps with 1 atoms
Performance: 42.066 ns/day, 0.571 hours/ns, 7988.216 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 | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.05
Neigh | 1.2134 | 1.2134 | 1.2134 | 0.0 | 96.93
Comm | 0.02822 | 0.02822 | 0.02822 | 0.0 | 2.25
Output | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.14
Modify | 0.0052147 | 0.0052147 | 0.0052147 | 0.0 | 0.42
Other | | 0.002664 | | | 0.21
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 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: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 960
Dangerous builds = 568
Total wall time: 0:00:01

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LAMMPS (28 Feb 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
using 1 OpenMP thread(s) per MPI task
# Test case / example for fix electron/stopping
# One fast atom, no other interactions.
# Stopping only applied in a smaller box in the middle.
#
# Also uses fix dt/reset, as one should when energies are high
# enough to require electronic stopping.
units metal
boundary p p p
timestep 0.0001
lattice fcc 1
Lattice spacing in x,y,z = 1 1 1
region rbox block -100 100 -100 100 -100 100
region rsmallbox block -90 90 -90 90 -90 90
create_box 1 rbox
Created orthogonal box = (-100 -100 -100) to (100 100 100)
1 by 2 by 2 MPI processor grid
mass 1 28.0855
create_atoms 1 single 0 0 0
Created 1 atoms
create_atoms CPU = 1.19209e-05 secs
velocity all set 1120 1620 389
pair_style zero 1
pair_coeff * * 1
fix fdt all dt/reset 1 NULL 0.001 0.1 emax 20.0
fix fel all electron/stopping 1.0 Si.Si.elstop minneigh 0 region rsmallbox
fix fnve all nve
compute ek all ke/atom
compute ektot all reduce sum c_ek
thermo 100
thermo_style custom step time dt f_fel c_ektot
#dump mydump all custom 200 elstop.only.dump id x y z vx vy vz fx fy fz c_ek
run 10000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3
ghost atom cutoff = 3
binsize = 1.5, bins = 134 134 134
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair zero, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
(2) fix electron/stopping, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.637 | 4.2 | 5.887 Mbytes
Step Time Dt f_fel c_ektot
0 0 4.98128e-05 0 5865.5525
100 0.0049972222 5.0137252e-05 76.048699 5789.883
200 0.010027278 5.0467945e-05 151.67477 5714.2548
300 0.015090636 5.0803375e-05 226.8806 5639.0469
400 0.020187777 5.1143663e-05 301.6685 5564.2569
500 0.025319192 5.1488933e-05 376.04082 5489.8825
600 0.030485386 5.1839314e-05 449.99984 5415.9215
700 0.035686876 5.2194938e-05 523.54788 5342.3714
800 0.040924195 5.2555944e-05 596.68721 5269.23
900 0.046197886 5.2922477e-05 669.42011 5196.4951
1000 0.05150851 5.3294685e-05 741.74883 5124.1643
1100 0.056856642 5.3672723e-05 813.67563 5052.2355
1200 0.062229338 5.3731851e-05 824.43012 5041.1224
1300 0.067602524 5.3731851e-05 824.43012 5041.1224
1400 0.072978188 5.387166e-05 850.91948 5014.9907
1500 0.07838447 5.425887e-05 922.23961 4943.6685
1600 0.08382978 5.4652329e-05 993.16341 4872.7428
1700 0.089299984 5.4705935e-05 1002.3545 4863.198
1800 0.094770578 5.4705935e-05 1002.3545 4863.198
1900 0.10024117 5.4705935e-05 1002.3545 4863.198
2000 0.10571333 5.4819488e-05 1022.8338 4843.0716
2100 0.11121515 5.5222127e-05 1093.1986 4772.7048
2200 0.11675757 5.5631458e-05 1163.1724 4702.7291
2300 0.12234126 5.6047675e-05 1232.7573 4633.1422
2400 0.12796692 5.6470985e-05 1301.9555 4563.942
2500 0.13363527 5.6901598e-05 1370.7692 4495.1264
2600 0.13934706 5.7339739e-05 1439.2006 4426.6932
2700 0.14510304 5.7785637e-05 1507.2516 4358.6403
2800 0.150904 5.8239536e-05 1574.9245 4290.9655
2900 0.15675076 5.8701688e-05 1642.2213 4223.6668
3000 0.16264416 5.9172358e-05 1709.1441 4156.7422
3100 0.16858505 5.9651822e-05 1775.695 4090.1894
3200 0.17457434 6.0140369e-05 1841.8761 4024.0064
3300 0.18061294 6.0638302e-05 1907.6894 3958.1913
3400 0.18669814 6.0949329e-05 1947.6558 3917.8967
3500 0.19279307 6.0949329e-05 1947.6558 3917.8967
3600 0.198888 6.0949329e-05 1947.6558 3917.8967
3700 0.20498294 6.0949329e-05 1947.6558 3917.8967
3800 0.21107787 6.0949329e-05 1947.6558 3917.8967
3900 0.2171728 6.0949329e-05 1947.6558 3917.8967
4000 0.22326773 6.0949329e-05 1947.6558 3917.8967
4100 0.22936267 6.0949329e-05 1947.6558 3917.8967
4200 0.2354576 6.0949329e-05 1947.6558 3917.8967
4300 0.24155253 6.0949329e-05 1947.6558 3917.8967
4400 0.24764747 6.0949329e-05 1947.6558 3917.8967
4500 0.2537424 6.0949329e-05 1947.6558 3917.8967
4600 0.25983733 6.0949329e-05 1947.6558 3917.8967
4700 0.26593227 6.0949329e-05 1947.6558 3917.8967
4800 0.2720272 6.0949329e-05 1947.6558 3917.8967
4900 0.27812213 6.0949329e-05 1947.6558 3917.8967
5000 0.28421706 6.0949329e-05 1947.6558 3917.8967
5100 0.290312 6.0949329e-05 1947.6558 3917.8967
5200 0.29640693 6.0949329e-05 1947.6558 3917.8967
5300 0.30250186 6.0949329e-05 1947.6558 3917.8967
5400 0.3085968 6.0949329e-05 1947.6558 3917.8967
5500 0.31469173 6.0949329e-05 1947.6558 3917.8967
5600 0.32078666 6.0949329e-05 1947.6558 3917.8967
5700 0.32688159 6.0949329e-05 1947.6558 3917.8967
5800 0.33297653 6.0949329e-05 1947.6558 3917.8967
5900 0.33907146 6.0949329e-05 1947.6558 3917.8967
6000 0.34516639 6.0949329e-05 1947.6558 3917.8967
6100 0.35126133 6.0949329e-05 1947.6558 3917.8967
6200 0.35735626 6.0949329e-05 1947.6558 3917.8967
6300 0.36345119 6.0949329e-05 1947.6558 3917.8967
6400 0.36954612 6.0949329e-05 1947.6558 3917.8967
6500 0.37564106 6.0949329e-05 1947.6558 3917.8967
6600 0.38173599 6.0949329e-05 1947.6558 3917.8967
6700 0.38783092 6.0949329e-05 1947.6558 3917.8967
6800 0.39392586 6.0949329e-05 1947.6558 3917.8967
6900 0.40002079 6.0949329e-05 1947.6558 3917.8967
7000 0.40611572 6.0949329e-05 1947.6558 3917.8967
7100 0.41221066 6.0949329e-05 1947.6558 3917.8967
7200 0.41830559 6.0949329e-05 1947.6558 3917.8967
7300 0.42440052 6.0949329e-05 1947.6558 3917.8967
7400 0.43049545 6.0949329e-05 1947.6558 3917.8967
7500 0.43659039 6.0949329e-05 1947.6558 3917.8967
7600 0.44268532 6.0949329e-05 1947.6558 3917.8967
7700 0.44878025 6.0949329e-05 1947.6558 3917.8967
7800 0.45487519 6.0949329e-05 1947.6558 3917.8967
7900 0.46097012 6.0949329e-05 1947.6558 3917.8967
8000 0.46706505 6.0949329e-05 1947.6558 3917.8967
8100 0.47315998 6.0949329e-05 1947.6558 3917.8967
8200 0.47925492 6.0949329e-05 1947.6558 3917.8967
8300 0.48534985 6.0949329e-05 1947.6558 3917.8967
8400 0.49144478 6.0949329e-05 1947.6558 3917.8967
8500 0.49753972 6.0949329e-05 1947.6558 3917.8967
8600 0.50363465 6.0949329e-05 1947.6558 3917.8967
8700 0.50972958 6.0949329e-05 1947.6558 3917.8967
8800 0.51582452 6.0949329e-05 1947.6558 3917.8967
8900 0.52191945 6.0949329e-05 1947.6558 3917.8967
9000 0.52801438 6.0949329e-05 1947.6558 3917.8967
9100 0.53410931 6.0949329e-05 1947.6558 3917.8967
9200 0.54020425 6.0949329e-05 1947.6558 3917.8967
9300 0.54629918 6.0949329e-05 1947.6558 3917.8967
9400 0.55239411 6.0949329e-05 1947.6558 3917.8967
9500 0.55848905 6.0949329e-05 1947.6558 3917.8967
9600 0.56458398 6.0949329e-05 1947.6558 3917.8967
9700 0.57067891 6.0949329e-05 1947.6558 3917.8967
9800 0.57677384 6.0949329e-05 1947.6558 3917.8967
9900 0.58286878 6.0949329e-05 1947.6558 3917.8967
10000 0.58896371 6.0949329e-05 1947.6558 3917.8967
Loop time of 1.38891 on 4 procs for 10000 steps with 1 atoms
Performance: 37.915 ns/day, 0.633 hours/ns, 7199.876 timesteps/s
94.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0004971 | 0.00060463 | 0.00069618 | 0.0 | 0.04
Neigh | 1.1005 | 1.1507 | 1.2839 | 7.2 | 82.85
Comm | 0.025918 | 0.026382 | 0.027041 | 0.3 | 1.90
Output | 0.0016336 | 0.005001 | 0.01507 | 8.2 | 0.36
Modify | 0.059378 | 0.20196 | 0.25453 | 18.3 | 14.54
Other | | 0.00422 | | | 0.30
Nlocal: 0.25 ave 1 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 0 ave 0 max 0 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: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 960
Dangerous builds = 568
Total wall time: 0:00:01

1
src/USER-MISC/README
View File

@ -45,6 +45,7 @@ dihedral_style table/cut, Mike Salerno, ksalerno@pha.jhu.edu, 11 May 18
fix addtorque, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
fix ave/correlate/long, Jorge Ramirez (UPM Madrid), jorge.ramirez at upm.es, 21 Oct 2015
fix bond/react, Jacob Gissinger (CU Boulder), info at disarmmd.org, 24 Feb 2018
fix electron/stopping, Konstantin Avchaciov, k.avchachov at gmail.com, 26 Feb 2019
fix ffl, David Wilkins (EPFL Lausanne), david.wilkins @ epfl.ch, 28 Sep 2018
fix filter/corotate, Lukas Fath (KIT), lukas.fath at kit.edu, 15 Mar 2017
fix flow/gauss, Joel Eaves (CU Boulder), Joel.Eaves@Colorado.edu, 23 Aug 2016

303
src/USER-MISC/fix_electron_stopping.cpp Normal file
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@ -0,0 +1,303 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Electronic stopping power
Contributing authors: K. Avchaciov and T. Metspalu
Information: k.avchachov@gmail.com
------------------------------------------------------------------------- */
#include <cmath>
#include <cstdio>
#include <cstring>
#include "fix_electron_stopping.h"
#include "mpi.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "region.h"
#include "group.h"
#include "force.h"
#include "fix.h"
#include "memory.h"
#include "comm.h"
#include "error.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
using namespace LAMMPS_NS;
using namespace FixConst;
#define MAXLINE 1024
/* ---------------------------------------------------------------------- */
FixElectronStopping::FixElectronStopping(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
scalar_flag = 1; // Has compute_scalar
global_freq = 1; // SeLoss computed every step
extscalar = 0; // SeLoss compute_scalar is intensive
nevery = 1; // Run fix every step
// args: 0 = fix ID, 1 = group ID, 2 = "electron/stopping"
// 3 = Ecut, 4 = file path
// optional rest: "region" <region name>
// "minneigh" <min number of neighbors>
if (narg < 5) error->all(FLERR,
"Illegal fix electron/stopping command: too few arguments");
Ecut = force->numeric(FLERR, arg[3]);
if (Ecut <= 0.0) error->all(FLERR,
"Illegal fix electron/stopping command: Ecut <= 0");
int iarg = 5;
iregion = -1;
minneigh = 1;
bool minneighflag = false;
while (iarg < narg) {
if (strcmp(arg[iarg], "region") == 0) {
if (iregion >= 0) error->all(FLERR,
"Illegal fix electron/stopping command: region given twice");
if (iarg+2 > narg) error->all(FLERR,
"Illegal fix electron/stopping command: region name missing");
iregion = domain->find_region(arg[iarg+1]);
if (iregion < 0) error->all(FLERR,
"Region ID for fix electron/stopping does not exist");
iarg += 2;
}
else if (strcmp(arg[iarg], "minneigh") == 0) {
if (minneighflag) error->all(FLERR,
"Illegal fix electron/stopping command: minneigh given twice");
minneighflag = true;
if (iarg+2 > narg) error->all(FLERR,
"Illegal fix electron/stopping command: minneigh number missing");
minneigh = force->inumeric(FLERR, arg[iarg+1]);
if (minneigh < 0) error->all(FLERR,
"Illegal fix electron/stopping command: minneigh < 0");
iarg += 2;
}
else error->all(FLERR,
"Illegal fix electron/stopping command: unknown argument");
}
// Read the input file for energy ranges and stopping powers.
// First proc 0 reads the file, then bcast to others.
const int ncol = atom->ntypes + 1;
if (comm->me == 0) {
maxlines = 300;
memory->create(elstop_ranges, ncol, maxlines, "electron/stopping:table");
read_table(arg[4]);
}
MPI_Bcast(&maxlines, 1 , MPI_INT, 0, world);
MPI_Bcast(&table_entries, 1 , MPI_INT, 0, world);
if (comm->me != 0)
memory->create(elstop_ranges, ncol, maxlines, "electron/stopping:table");
MPI_Bcast(&elstop_ranges[0][0], ncol*maxlines, MPI_DOUBLE, 0, world);
}
/* ---------------------------------------------------------------------- */
FixElectronStopping::~FixElectronStopping()
{
memory->destroy(elstop_ranges);
}
/* ---------------------------------------------------------------------- */
int FixElectronStopping::setmask()
{
int mask = 0;
mask |= POST_FORCE;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixElectronStopping::init()
{
SeLoss_sync_flag = 0;
SeLoss = 0.0;
// need an occasional full neighbor list
int irequest = neighbor->request(this, instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->fix = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->occasional = 1;
}
/* ---------------------------------------------------------------------- */
void FixElectronStopping::init_list(int /*id*/, NeighList *ptr)
{
list = ptr;
}
/* ---------------------------------------------------------------------- */
void FixElectronStopping::post_force(int /*vflag*/)
{
SeLoss_sync_flag = 0;
double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
double dt = update->dt;
int *type = atom->type;
int *mask = atom->mask;
int nlocal = atom->nlocal;
neighbor->build_one(list);
int *numneigh = list->numneigh;
for (int i = 0; i < nlocal; ++i) {
// Do fast checks first, only then the region check
if (!(mask[i] & groupbit)) continue;
// Avoid atoms outside bulk material
if (numneigh[i] < minneigh) continue;
int itype = type[i];
double massone = (atom->rmass) ? atom->rmass[i] : atom->mass[itype];
double v2 = v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
double energy = 0.5 * force->mvv2e * massone * v2;
if (energy < Ecut) continue;
if (energy < elstop_ranges[0][0]) continue;
if (energy > elstop_ranges[0][table_entries - 1]) error->one(FLERR,
"Atom kinetic energy too high for fix electron/stopping");
if (iregion >= 0) {
// Only apply in the given region
if (domain->regions[iregion]->match(x[i][0], x[i][1], x[i][2]) != 1)
continue;
}
// Binary search to find correct energy range
int iup = table_entries - 1;
int idown = 0;
while (true) {
int ihalf = idown + (iup - idown) / 2;
if (ihalf == idown) break;
if (elstop_ranges[0][ihalf] < energy) idown = ihalf;
else iup = ihalf;
}
double Se_lo = elstop_ranges[itype][idown];
double Se_hi = elstop_ranges[itype][iup];
double E_lo = elstop_ranges[0][idown];
double E_hi = elstop_ranges[0][iup];
// Get electronic stopping with a simple linear interpolation
double Se = (Se_hi - Se_lo) / (E_hi - E_lo) * (energy - E_lo) + Se_lo;
double vabs = sqrt(v2);
double factor = -Se / vabs;
f[i][0] += v[i][0] * factor;
f[i][1] += v[i][1] * factor;
f[i][2] += v[i][2] * factor;
SeLoss += Se * vabs * dt; // very rough approx
}
}
/* ---------------------------------------------------------------------- */
double FixElectronStopping::compute_scalar()
{
// only sum across procs when changed since last call
if (SeLoss_sync_flag == 0) {
MPI_Allreduce(&SeLoss, &SeLoss_all, 1, MPI_DOUBLE, MPI_SUM, world);
SeLoss_sync_flag = 1;
}
return SeLoss_all;
}
/* ---------------------------------------------------------------------- */
void FixElectronStopping::read_table(const char *file)
{
char line[MAXLINE];
FILE *fp = force->open_potential(file);
if (fp == NULL) {
char str[128];
snprintf(str, 128, "Cannot open stopping range table %s", file);
error->one(FLERR, str);
}
const int ncol = atom->ntypes + 1;
int l = 0;
while (true) {
if (fgets(line, MAXLINE, fp) == NULL) break; // end of file
if (line[0] == '#') continue; // comment
char *pch = strtok(line, " \t\n\r");
if (pch == NULL) continue; // blank line
if (l >= maxlines) grow_table();
int i = 0;
for ( ; i < ncol && pch != NULL; i++) {
elstop_ranges[i][l] = force->numeric(FLERR, pch);
pch = strtok(NULL, " \t\n\r");
}
if (i != ncol || pch != NULL) // too short or too long
error->one(FLERR, "fix electron/stopping: Invalid table line");
if (l >= 1 && elstop_ranges[0][l] <= elstop_ranges[0][l-1])
error->one(FLERR,
"fix electron/stopping: Energies must be in ascending order");
l++;
}
table_entries = l;
if (table_entries == 0)
error->one(FLERR, "Did not find any data in electron/stopping table file");
fclose(fp);
}
/* ---------------------------------------------------------------------- */
void FixElectronStopping::grow_table()
{
const int ncol = atom->ntypes + 1;
int new_maxlines = 2 * maxlines;
double **new_array;
memory->create(new_array, ncol, new_maxlines, "electron/stopping:table");
for (int i = 0; i < ncol; i++)
memcpy(new_array[i], elstop_ranges[i], maxlines*sizeof(double));
memory->destroy(elstop_ranges);
elstop_ranges = new_array;
maxlines = new_maxlines;
}

105
src/USER-MISC/fix_electron_stopping.h Normal file
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@ -0,0 +1,105 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Electronic stopping power
Contributing authors: K. Avchaciov and T. Metspalu
Information: k.avchachov@gmail.com
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(electron/stopping,FixElectronStopping)
#else
#ifndef LMP_FIX_ELECTRON_STOPPING_H
#define LMP_FIX_ELECTRON_STOPPING_H
#include "fix.h"
namespace LAMMPS_NS {
class FixElectronStopping : public Fix {
public:
FixElectronStopping(class LAMMPS *, int, char **);
~FixElectronStopping();
int setmask();
void init();
void post_force(int);
void init_list(int, class NeighList *);
double compute_scalar();
private:
void read_table(const char *);
void grow_table();
double Ecut; // cutoff energy
double SeLoss, SeLoss_all; // electronic energy loss
int SeLoss_sync_flag; // sync done since last change?
int maxlines; // max number of lines in table
int table_entries; // number of table entries actually read
double **elstop_ranges; // [ 0][i]: energies
// [>0][i]: stopping powers per type
int iregion; // region index if used, else -1
int minneigh; // minimum number of neighbors
class NeighList *list;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Region ID for fix electron/stopping does not exist
Self-explanatory.
E: Atom kinetic energy too high for fix electron/stopping
The group given in the fix electron/stopping command includes an atom
that has a kinetic energy higher than the largest energy in the stopping
table. Reconsider whether the table is physically applicable to your system.
E: Cannot open stopping range table ...
The file containing the electronic stopping table could not be opened.
Check the given path and the file's permissions.
E: fix electron/stopping: Invalid table line
A line in the stopping table file contained too many or too few columns.
E: fix electron/stopping: Energies must be in ascending order
The first column in the stopping table must be sorted from the smallest
energy to the largest.
E: Did not find any data in electronic stopping table file
Parsing the stopping table file produced no lines that were identifiable
as energies/stopping powers. Most likely the file is empty or contains
only comments.
*/