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Merge branch 'master' into chem_snap

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Sievers
2020-06-15 12:20:48 -07:00
parent 574f6307e7 c987dfb2c9
commit 39aee089e7
466 changed files with 790374 additions and 7530 deletions
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1
examples/USER/mesont/C_10_10.mesocnt Symbolic link
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../../../potentials/C_10_10.mesocnt

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examples/USER/mesont/README Normal file
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=== USER-MESONT examples ===
===============================
The files in this folder provide examples of using the CNT
mesoscopic force field (USER-MESONT).
Contributing author: Maxim Shugaev (UVA), mvs9t@virginia.edu
"bundle" is an example with a single bundle composed of 7 nanotubes
using the mesont/tpm pair style
"film" is an example with a film composed of 396 200-nm-long
nanotubes (79596 nodes) using the mesont/tpm pair style
Contributing author: Philipp Kloza (U Cambridge), pak37@cam.ac.uk
"cnt" is an example showing CNT aerogel formation
using the mesocnt pair style

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examples/USER/mesont/TABTP_10_10.mesont Symbolic link
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../../../potentials/TABTP_10_10.mesont

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examples/USER/misc/mesocnt/cnt.data → examples/USER/mesont/cnt.data
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examples/USER/mesont/data.bundle Normal file
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77 atoms
1 atom types
-143.89 143.89 xlo xhi
-143.89 143.89 ylo yhi
0 220 zlo zhi
Masses
1 1.0
Atoms
1 1 1 11 2 5860.43 6.785 20 0 0 0 0 0 0 0
2 1 1 1 3 5860.43 6.785 20 0 0 0 20 0 0 0
3 1 1 2 4 5860.43 6.785 20 0 0 0 40 0 0 0
4 1 1 3 5 5860.43 6.785 20 0 0 0 60 0 0 0
5 1 1 4 6 5860.43 6.785 20 0 0 0 80 0 0 0
6 1 1 5 7 5860.43 6.785 20 0 0 0 100 0 0 0
7 1 1 6 8 5860.43 6.785 20 0 0 0 120 0 0 0
8 1 1 7 9 5860.43 6.785 20 0 0 0 140 0 0 0
9 1 1 8 10 5860.43 6.785 20 0 0 0 160 0 0 0
10 1 1 9 11 5860.43 6.785 20 0 0 0 180 0 0 0
11 1 1 10 1 5860.43 6.785 20 0 0 0 200 0 0 0
12 2 1 22 13 5860.43 6.785 20 0 16.6992 0 0 0 0 0
13 2 1 12 14 5860.43 6.785 20 0 16.6992 0 20 0 0 0
14 2 1 13 15 5860.43 6.785 20 0 16.6992 0 40 0 0 0
15 2 1 14 16 5860.43 6.785 20 0 16.6992 0 60 0 0 0
16 2 1 15 17 5860.43 6.785 20 0 16.6992 0 80 0 0 0
17 2 1 16 18 5860.43 6.785 20 0 16.6992 0 100 0 0 0
18 2 1 17 19 5860.43 6.785 20 0 16.6992 0 120 0 0 0
19 2 1 18 20 5860.43 6.785 20 0 16.6992 0 140 0 0 0
20 2 1 19 21 5860.43 6.785 20 0 16.6992 0 160 0 0 0
21 2 1 20 22 5860.43 6.785 20 0 16.6992 0 180 0 0 0
22 2 1 21 12 5860.43 6.785 20 0 16.6992 0 200 0 0 0
23 3 1 33 24 5860.43 6.785 20 0 8.3496 14.4619 0 0 0 0
24 3 1 23 25 5860.43 6.785 20 0 8.3496 14.4619 20 0 0 0
25 3 1 24 26 5860.43 6.785 20 0 8.3496 14.4619 40 0 0 0
26 3 1 25 27 5860.43 6.785 20 0 8.3496 14.4619 60 0 0 0
27 3 1 26 28 5860.43 6.785 20 0 8.3496 14.4619 80 0 0 0
28 3 1 27 29 5860.43 6.785 20 0 8.3496 14.4619 100 0 0 0
29 3 1 28 30 5860.43 6.785 20 0 8.3496 14.4619 120 0 0 0
30 3 1 29 31 5860.43 6.785 20 0 8.3496 14.4619 140 0 0 0
31 3 1 30 32 5860.43 6.785 20 0 8.3496 14.4619 160 0 0 0
32 3 1 31 33 5860.43 6.785 20 0 8.3496 14.4619 180 0 0 0
33 3 1 32 23 5860.43 6.785 20 0 8.3496 14.4619 200 0 0 0
34 4 1 44 35 5860.43 6.785 20 0 -8.3496 14.4619 0 0 0 0
35 4 1 34 36 5860.43 6.785 20 0 -8.3496 14.4619 20 0 0 0
36 4 1 35 37 5860.43 6.785 20 0 -8.3496 14.4619 40 0 0 0
37 4 1 36 38 5860.43 6.785 20 0 -8.3496 14.4619 60 0 0 0
38 4 1 37 39 5860.43 6.785 20 0 -8.3496 14.4619 80 0 0 0
39 4 1 38 40 5860.43 6.785 20 0 -8.3496 14.4619 100 0 0 0
40 4 1 39 41 5860.43 6.785 20 0 -8.3496 14.4619 120 0 0 0
41 4 1 40 42 5860.43 6.785 20 0 -8.3496 14.4619 140 0 0 0
42 4 1 41 43 5860.43 6.785 20 0 -8.3496 14.4619 160 0 0 0
43 4 1 42 44 5860.43 6.785 20 0 -8.3496 14.4619 180 0 0 0
44 4 1 43 34 5860.43 6.785 20 0 -8.3496 14.4619 200 0 0 0
45 5 1 55 46 5860.43 6.785 20 0 -16.6992 0 0 0 0 0
46 5 1 45 47 5860.43 6.785 20 0 -16.6992 0 20 0 0 0
47 5 1 46 48 5860.43 6.785 20 0 -16.6992 0 40 0 0 0
48 5 1 47 49 5860.43 6.785 20 0 -16.6992 0 60 0 0 0
49 5 1 48 50 5860.43 6.785 20 0 -16.6992 0 80 0 0 0
50 5 1 49 51 5860.43 6.785 20 0 -16.6992 0 100 0 0 0
51 5 1 50 52 5860.43 6.785 20 0 -16.6992 0 120 0 0 0
52 5 1 51 53 5860.43 6.785 20 0 -16.6992 0 140 0 0 0
53 5 1 52 54 5860.43 6.785 20 0 -16.6992 0 160 0 0 0
54 5 1 53 55 5860.43 6.785 20 0 -16.6992 0 180 0 0 0
55 5 1 54 45 5860.43 6.785 20 0 -16.6992 0 200 0 0 0
56 6 1 66 57 5860.43 6.785 20 0 -8.3496 -14.4619 0 0 0 0
57 6 1 56 58 5860.43 6.785 20 0 -8.3496 -14.4619 20 0 0 0
58 6 1 57 59 5860.43 6.785 20 0 -8.3496 -14.4619 40 0 0 0
59 6 1 58 60 5860.43 6.785 20 0 -8.3496 -14.4619 60 0 0 0
60 6 1 59 61 5860.43 6.785 20 0 -8.3496 -14.4619 80 0 0 0
61 6 1 60 62 5860.43 6.785 20 0 -8.3496 -14.4619 100 0 0 0
62 6 1 61 63 5860.43 6.785 20 0 -8.3496 -14.4619 120 0 0 0
63 6 1 62 64 5860.43 6.785 20 0 -8.3496 -14.4619 140 0 0 0
64 6 1 63 65 5860.43 6.785 20 0 -8.3496 -14.4619 160 0 0 0
65 6 1 64 66 5860.43 6.785 20 0 -8.3496 -14.4619 180 0 0 0
66 6 1 65 56 5860.43 6.785 20 0 -8.3496 -14.4619 200 0 0 0
67 7 1 77 68 5860.43 6.785 20 0 8.3496 -14.4619 0 0 0 0
68 7 1 67 69 5860.43 6.785 20 0 8.3496 -14.4619 20 0 0 0
69 7 1 68 70 5860.43 6.785 20 0 8.3496 -14.4619 40 0 0 0
70 7 1 69 71 5860.43 6.785 20 0 8.3496 -14.4619 60 0 0 0
71 7 1 70 72 5860.43 6.785 20 0 8.3496 -14.4619 80 0 0 0
72 7 1 71 73 5860.43 6.785 20 0 8.3496 -14.4619 100 0 0 0
73 7 1 72 74 5860.43 6.785 20 0 8.3496 -14.4619 120 0 0 0
74 7 1 73 75 5860.43 6.785 20 0 8.3496 -14.4619 140 0 0 0
75 7 1 74 76 5860.43 6.785 20 0 8.3496 -14.4619 160 0 0 0
76 7 1 75 77 5860.43 6.785 20 0 8.3496 -14.4619 180 0 0 0
77 7 1 76 67 5860.43 6.785 20 0 8.3496 -14.4619 200 0 0 0

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examples/USER/mesont/data.film Normal file
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examples/USER/mesont/in.bundle Normal file
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processors 1 1 *
newton on
units metal
lattice sc 1.0
boundary fs fs p
neighbor 1.0 bin
neigh_modify every 5 delay 0 check yes
atom_style mesont
# cut, path, BendingMode, TPMType
pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0
read_data data.bundle
pair_coeff * *
velocity all create 6000.0 2019
timestep 0.005
fix 1 all nve
thermo 10
reset_timestep 0
compute Es all mesont estretch
compute Eb all mesont ebend
compute Et all mesont etube
compute B all property/atom buckling
thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz
run 100

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examples/USER/misc/mesocnt/in.cnt → examples/USER/mesont/in.cnt
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examples/USER/mesont/in.film Normal file
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newton on
units metal
lattice sc 1.0
boundary p p fs
neighbor 1.0 bin
neigh_modify every 5 delay 0 check yes
atom_style mesont
# cut, path, BendingMode, TPMType
pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 1 0
read_data data.film
pair_coeff * *
velocity all create 600.0 2019
timestep 0.01
fix 1 all nve
thermo 10
reset_timestep 0
compute Es all mesont estretch
compute Eb all mesont ebend
compute Et all mesont etube
compute B all property/atom buckling
thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
#dump out_dump all custom 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz
run 20

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examples/USER/mesont/log.2Jun2020.bundle.g++.1 Normal file
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LAMMPS (5 May 2020)
processors 1 1 *
newton on
units metal
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
boundary fs fs p
neighbor 1.0 bin
neigh_modify every 5 delay 0 check yes
atom_style mesont
# cut, path, BendingMode, TPMType
pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0
read_data data.bundle
orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220)
1 by 1 by 1 MPI processor grid
reading atoms ...
77 atoms
read_data CPU = 0.000613213 secs
pair_coeff * *
velocity all create 6000.0 2019
timestep 0.005
fix 1 all nve
thermo 10
reset_timestep 0
compute Es all mesont estretch
compute Eb all mesont ebend
compute Et all mesont etube
compute B all property/atom buckling
thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz
run 100
Neighbor list info ...
update every 5 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 46
ghost atom cutoff = 46
binsize = 23, bins = 7 7 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair mesont/tpm, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.675 | 4.675 | 4.675 Mbytes
Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et
0 0 6000 -201.86935 58.942626 -260.81198 0 0 -260.81198
10 0.05 5114.1875 -201.86234 50.240607 -252.10295 4.8334861 2.3998206 -259.33626
20 0.1 3437.2958 -201.8522 33.767207 -235.61941 11.42384 8.3426957 -255.38594
30 0.15 2430.6571 -201.85242 23.878219 -225.73064 10.346152 14.72688 -250.80367
40 0.2 2154.4755 -201.85683 21.165074 -223.0219 6.8146112 18.325709 -248.16222
50 0.25 2021.7899 -201.85503 19.861601 -221.71663 9.2972022 17.644143 -248.65798
60 0.3 2234.553 -201.85193 21.951737 -223.80367 13.541921 13.673721 -251.01931
70 0.35 3099.6503 -201.85721 30.450255 -232.30747 11.833679 9.0583807 -253.19953
80 0.4 3849.9855 -201.8635 37.821376 -239.68487 7.9899173 6.4332848 -254.10807
90 0.45 3618.1311 -201.85967 35.543692 -237.40336 9.2616931 7.0452637 -253.71032
100 0.5 2866.2722 -201.85273 28.157602 -230.01033 12.204916 10.284525 -252.49977
Loop time of 0.419735 on 1 procs for 100 steps with 77 atoms
Performance: 102.922 ns/day, 0.233 hours/ns, 238.245 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.41922 | 0.41922 | 0.41922 | 0.0 | 99.88
Neigh | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01
Comm | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02
Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.04
Modify | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03
Other | | 8.702e-05 | | | 0.02
Nlocal: 77 ave 77 max 77 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 35 ave 35 max 35 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: 2222 ave 2222 max 2222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2222
Ave neighs/atom = 28.8571
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:01

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examples/USER/mesont/log.2Jun2020.bundle.g++.4 Normal file
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LAMMPS (5 May 2020)
processors 1 1 *
newton on
units metal
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
boundary fs fs p
neighbor 1.0 bin
neigh_modify every 5 delay 0 check yes
atom_style mesont
# cut, path, BendingMode, TPMType
pair_style mesont/tpm 45.0 MESONT-TABTP_10_10.xrs 0 0
read_data data.bundle
orthogonal box = (-143.89 -143.89 0) to (143.89 143.89 220)
1 by 1 by 4 MPI processor grid
reading atoms ...
77 atoms
read_data CPU = 0.000590563 secs
pair_coeff * *
velocity all create 6000.0 2019
timestep 0.005
fix 1 all nve
thermo 10
reset_timestep 0
compute Es all mesont estretch
compute Eb all mesont ebend
compute Et all mesont etube
compute B all property/atom buckling
thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
#dump out_dump all custom 50 dump.bundle id type x y z c_Es c_Eb c_Et c_B ix iy iz
run 100
Neighbor list info ...
update every 5 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 46
ghost atom cutoff = 46
binsize = 23, bins = 7 7 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair mesont/tpm, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.671 | 4.671 | 4.671 Mbytes
Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et
0 0 6000 -201.86935 58.942626 -260.81198 0 0 -260.81198
10 0.05 5114.1875 -201.86234 50.240607 -252.10295 4.8334861 2.3998206 -259.33626
20 0.1 3437.2958 -201.8522 33.767207 -235.61941 11.42384 8.3426957 -255.38594
30 0.15 2430.6571 -201.85242 23.878219 -225.73064 10.346152 14.72688 -250.80367
40 0.2 2154.4755 -201.85683 21.165074 -223.0219 6.8146112 18.325709 -248.16222
50 0.25 2021.7899 -201.85503 19.861601 -221.71663 9.2972022 17.644143 -248.65798
60 0.3 2234.553 -201.85193 21.951737 -223.80367 13.541921 13.673721 -251.01931
70 0.35 3099.6503 -201.85721 30.450255 -232.30747 11.833679 9.0583807 -253.19953
80 0.4 3849.9855 -201.8635 37.821376 -239.68487 7.9899173 6.4332848 -254.10807
90 0.45 3618.1311 -201.85967 35.543692 -237.40336 9.2616931 7.0452637 -253.71032
100 0.5 2866.2722 -201.85273 28.157602 -230.01033 12.204916 10.284525 -252.49977
Loop time of 0.145545 on 4 procs for 100 steps with 77 atoms
Performance: 296.815 ns/day, 0.081 hours/ns, 687.071 timesteps/s
95.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.046723 | 0.097529 | 0.14388 | 11.0 | 67.01
Neigh | 2.5511e-05 | 2.8729e-05 | 3.171e-05 | 0.0 | 0.02
Comm | 0.00058556 | 0.045174 | 0.098462 | 16.5 | 31.04
Output | 0.0001483 | 0.0010182 | 0.002851 | 3.5 | 0.70
Modify | 3.8147e-05 | 4.065e-05 | 4.4107e-05 | 0.0 | 0.03
Other | | 0.001755 | | | 1.21
Nlocal: 19.25 ave 21 max 16 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 33.25 ave 40 max 28 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 555.5 ave 606 max 460 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Total # of neighbors = 2222
Ave neighs/atom = 28.8571
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:01

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examples/USER/mesont/log.2Jun2020.film.g++.1 Normal file
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LAMMPS (5 May 2020)
newton on
units metal
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
boundary p p fs
neighbor 1.0 bin
neigh_modify every 5 delay 0 check yes
atom_style mesont
# cut, path, BendingMode, TPMType
pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 1 0
read_data data.film
orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
1 by 1 by 1 MPI processor grid
reading atoms ...
79596 atoms
read_data CPU = 0.0860629 secs
pair_coeff * *
velocity all create 600.0 2019
timestep 0.01
fix 1 all nve
thermo 10
reset_timestep 0
compute Es all mesont estretch
compute Eb all mesont ebend
compute Et all mesont etube
compute B all property/atom buckling
thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
#dump out_dump all custom 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz
run 20
Neighbor list info ...
update every 5 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 31
ghost atom cutoff = 31
binsize = 15.5, bins = 323 323 26
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair mesont/tpm, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 37.43 | 37.43 | 37.43 Mbytes
Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et
0 0 600 1347.2158 6173.0767 -4825.8609 28.669574 21.29406 -4875.8245
10 0.1 389.40755 1373.7864 4006.4045 -2632.6181 848.00267 1404.4323 -4885.053
20 0.2 313.65714 1399.9427 3227.0494 -1827.1067 1201.1732 1882.1342 -4910.4141
Loop time of 10.2438 on 1 procs for 20 steps with 79596 atoms
Performance: 1.687 ns/day, 14.228 hours/ns, 1.952 timesteps/s
99.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 10.226 | 10.226 | 10.226 | 0.0 | 99.82
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01
Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00
Modify | 0.015165 | 0.015165 | 0.015165 | 0.0 | 0.15
Other | | 0.001869 | | | 0.02
Nlocal: 79596 ave 79596 max 79596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1879 ave 1879 max 1879 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: 642270 ave 642270 max 642270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 642270
Ave neighs/atom = 8.06912
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:11

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examples/USER/mesont/log.2Jun2020.film.g++.4 Normal file
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LAMMPS (5 May 2020)
newton on
units metal
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
boundary p p fs
neighbor 1.0 bin
neigh_modify every 5 delay 0 check yes
atom_style mesont
# cut, path, BendingMode, TPMType
pair_style mesont/tpm 30.0 MESONT-TABTP_10_10.xrs 1 0
read_data data.film
orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
2 by 2 by 1 MPI processor grid
reading atoms ...
79596 atoms
read_data CPU = 0.0704217 secs
pair_coeff * *
velocity all create 600.0 2019
timestep 0.01
fix 1 all nve
thermo 10
reset_timestep 0
compute Es all mesont estretch
compute Eb all mesont ebend
compute Et all mesont etube
compute B all property/atom buckling
thermo_style custom step time temp etotal ke pe c_Es c_Eb c_Et
#dump out_dump all custom 10 dump.film id type x y z c_Es c_Eb c_Et c_B ix iy iz
run 20
Neighbor list info ...
update every 5 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 31
ghost atom cutoff = 31
binsize = 15.5, bins = 323 323 26
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair mesont/tpm, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.81 | 12.81 | 12.83 Mbytes
Step Time Temp TotEng KinEng PotEng c_Es c_Eb c_Et
0 0 600 1347.2158 6173.0767 -4825.8609 28.669574 21.29406 -4875.8245
10 0.1 389.40755 1373.7864 4006.4045 -2632.6181 848.00267 1404.4323 -4885.053
20 0.2 313.65714 1399.9427 3227.0494 -1827.1067 1201.1732 1882.1342 -4910.4141
Loop time of 3.67186 on 4 procs for 20 steps with 79596 atoms
Performance: 4.706 ns/day, 5.100 hours/ns, 5.447 timesteps/s
95.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.7317 | 3.1286 | 3.6556 | 18.8 | 85.20
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0036943 | 0.53094 | 0.92822 | 45.8 | 14.46
Output | 0.00026512 | 0.00035298 | 0.00055647 | 0.0 | 0.01
Modify | 0.010463 | 0.010884 | 0.011153 | 0.3 | 0.30
Other | | 0.001109 | | | 0.03
Nlocal: 19899 ave 21951 max 18667 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Nghost: 970.75 ave 1031 max 920 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 160568 ave 181723 max 147382 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Total # of neighbors = 642270
Ave neighs/atom = 8.06912
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:04

0
examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.1 → examples/USER/mesont/log.9Jan20.cnt.g++.1
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0
examples/USER/misc/mesocnt/log.9Jan20.cnt.g++.4 → examples/USER/mesont/log.9Jan20.cnt.g++.4
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79
examples/USER/misc/cauchy/log.9Jan2020.cauchystat.g++.1 → examples/USER/misc/cauchy/log.2Jun2020.cauchystat.g++.1
View File

@ -1,5 +1,4 @@
LAMMPS (09 Jan 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93)
LAMMPS (2 Jun 2020)
using 1 OpenMP thread(s) per MPI task
units metal
atom_style atomic
@ -14,11 +13,11 @@ lattice fcc 4.05
Lattice spacing in x,y,z = 4.05 4.05 4.05
region simbox prism 0 5 0 5 0 5 0 0 0 units lattice
create_box 2 simbox
Created triclinic box = (0 0 0) to (20.25 20.25 20.25) with tilt (0 0 0)
Created triclinic box = (0.0 0.0 0.0) to (20.25 20.25 20.25) with tilt (0.0 0.0 0.0)
1 by 1 by 1 MPI processor grid
create_atoms 2 box
Created 500 atoms
create_atoms CPU = 0.000987053 secs
create_atoms CPU = 0.000 seconds
# Atomic mass:
mass 1 58.69
@ -93,21 +92,21 @@ Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
700 466.86592 5224.2421 4121.434 4368.4226 230.85768 -65.765274 -1271.8354
800 491.38828 -233.79818 2799.6028 5023.998 919.08469 -411.66796 422.33219
900 473.16465 6486.5426 4028.6955 2503.9771 451.96928 1309.8322 -557.83472
1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883
Loop time of 1.24705 on 1 procs for 1000 steps with 500 atoms
1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883
Loop time of 0.667831 on 1 procs for 1000 steps with 500 atoms
Performance: 138.567 ns/day, 0.173 hours/ns, 801.892 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 258.748 ns/day, 0.093 hours/ns, 1497.385 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 | 1.112 | 1.112 | 1.112 | 0.0 | 89.17
Neigh | 0.063329 | 0.063329 | 0.063329 | 0.0 | 5.08
Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 1.60
Output | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 0.11
Modify | 0.045429 | 0.045429 | 0.045429 | 0.0 | 3.64
Other | | 0.004881 | | | 0.39
Pair | 0.60535 | 0.60535 | 0.60535 | 0.0 | 90.64
Neigh | 0.031207 | 0.031207 | 0.031207 | 0.0 | 4.67
Comm | 0.0072828 | 0.0072828 | 0.0072828 | 0.0 | 1.09
Output | 0.00013593 | 0.00013593 | 0.00013593 | 0.0 | 0.02
Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 3.25
Other | | 0.002176 | | | 0.33
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -130,43 +129,43 @@ Using fix npt/cauchy with alpha=0.001000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz
1000 472.85932 4303.6923 4674.969 5268.2263 94.551286 1425.2222 -1352.0883
1100 471.04772 5593.1614 5874.9867 3608.9922 -1861.938 459.86813 -813.36882
1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2198 -1285.2197 748.05137
1300 465.46145 4909.5722 2880.9183 4995.0091 -2860.6934 -895.40937 -382.07531
1400 508.53262 92.57534 3722.1136 557.50974 -3121.7615 349.6147 194.5089
1500 498.34579 -5755.2352 -3798.1466 -1445.2047 -3218.0887 1733.9103 -555.96371
1600 546.45882 -257.80132 407.73403 -39.803803 -3578.1137 1438.3526 -1710.3139
1700 570.72785 -2951.9658 -622.89945 1138.4113 -4573.7982 -984.65235 2906.3144
1800 650.75622 6086.1524 1111.2919 1726.5115 -3504.716 1140.9767 414.81284
1900 690.32264 2763.2044 -609.41535 289.85307 -3788.8761 -1306.8569 760.00116
2000 724.01451 -675.72484 522.04263 -468.58167 -6603.3906 -1712.7317 47.61212
Loop time of 1.27211 on 1 procs for 1000 steps with 500 atoms
1000 472.85932 4303.6923 4674.969 5268.2263 94.551283 1425.2222 -1352.0883
1100 471.04772 5593.1614 5874.9866 3608.9922 -1861.938 459.86813 -813.36883
1200 473.34727 2337.4765 2050.4694 4330.2198 -3590.2197 -1285.2197 748.05138
1300 465.46146 4909.5722 2880.9183 4995.0092 -2860.6934 -895.40937 -382.07529
1400 508.53262 92.575576 3722.114 557.50955 -3121.7616 349.61453 194.50883
1500 498.3458 -5755.2341 -3798.1481 -1445.2041 -3218.0889 1733.9101 -555.96313
1600 546.45888 -257.8015 407.74313 -39.808565 -3578.1152 1438.3545 -1710.3112
1700 570.72803 -2951.9777 -622.89115 1138.4111 -4573.8049 -984.65144 2906.3201
1800 650.7567 6086.093 1111.3418 1726.5919 -3504.6481 1140.9639 414.77939
1900 690.31291 2762.9298 -609.22637 289.53512 -3788.5686 -1307.3139 759.83909
2000 724.0376 -676.49959 522.5367 -468.29812 -6602.9226 -1712.1389 46.769914
Loop time of 0.665662 on 1 procs for 1000 steps with 500 atoms
Performance: 135.837 ns/day, 0.177 hours/ns, 786.093 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 259.591 ns/day, 0.092 hours/ns, 1502.265 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 | 1.0529 | 1.0529 | 1.0529 | 0.0 | 82.77
Neigh | 0.13671 | 0.13671 | 0.13671 | 0.0 | 10.75
Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 1.47
Output | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06
Modify | 0.057984 | 0.057984 | 0.057984 | 0.0 | 4.56
Other | | 0.00499 | | | 0.39
Pair | 0.56182 | 0.56182 | 0.56182 | 0.0 | 84.40
Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 10.47
Comm | 0.0090612 | 0.0090612 | 0.0090612 | 0.0 | 1.36
Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.02
Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 3.40
Other | | 0.00232 | | | 0.35
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2040 ave 2040 max 2040 min
Nghost: 2044 ave 2044 max 2044 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23757 ave 23757 max 23757 min
Neighs: 23800 ave 23800 max 23800 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 = 23757
Ave neighs/atom = 47.514
Neighbor list builds = 78
Total # of neighbors = 23800
Ave neighs/atom = 47.6
Neighbor list builds = 77
Dangerous builds = 0
Total wall time: 0:00:02
Total wall time: 0:00:01

1
examples/USER/misc/mesocnt/C_10_10.mesocnt
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@ -1 +0,0 @@
../../../../potentials/C_10_10.mesocnt

5008
examples/snap/He_He_JW2013.table
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1
examples/snap/He_He_JW2013.table Symbolic link
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@ -0,0 +1 @@
../../potentials/He_He_JW2013.table

333
examples/snap/W_He_JW2013.table
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@ -1,333 +0,0 @@
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
#
#-> LAMMPS Potential File in tabular format. <-#
# N. Juslin and B.D. Wirth, J. Nucl. Mater. 432: 61-66 (2013). #
# Implemented by K.D. Hammond (2013) karlh@utk.edu
WHe
N 325
1 0.000001 193967.941432641 21165142.7035409
2 0.02 88781.7058271842 5199760.86773195
3 0.03 54461.7226844158 2255783.27652381
4 0.04 37754.4525147374 1233285.07338825
5 0.05 28027.0551422937 765154.791685769
6 0.06 21746.7711436002 514318.047209743
7 0.07 17407.2122555268 365457.111099578
8 0.08 14260.380890756 270524.172812057
9 0.09 11894.315375388 206649.630589727
10 0.1 10064.3593879466 161847.200920021
11 0.11 8616.61401638085 129358.142417815
12 0.12 7449.7679909506 105145.917230655
13 0.13 6494.61875555217 86685.1834957916
14 0.14 5702.42313976808 72334.2424211515
15 0.15 5037.94580316996 60990.8171175998
16 0.16 4475.14199778904 51894.0939422829
17 0.17 3994.38401078788 44506.229619365
18 0.18 3580.62666819885 38438.9489608325
19 0.19 3222.16279673461 33406.7013437966
20 0.2 2909.75986785247 29195.976537891
21 0.21 2636.04908399207 25644.7364933058
22 0.22 2395.08534986163 22628.3414553063
23 0.23 2182.02521022247 20049.740107058
24 0.24 1992.88767473625 17832.5164484929
25 0.25 1824.374223221 15915.8858113167
26 0.26 1673.73168801722 14251.0430039002
27 0.27 1538.64662154286 12798.4627755747
28 0.28 1417.16307190682 11525.8804272463
29 0.29 1307.61796220838 10406.7644777657
30 0.3 1208.58985019291 9419.14958758174
31 0.31 1118.8579596074 8544.73619272459
32 0.32 1037.36917029033 7768.18965475981
33 0.33 963.211228625566 7076.59012069084
34 0.34 895.590859433663 6458.9972713357
35 0.35 833.815769676712 5906.10340798657
36 0.36 777.27976462076 5409.9550164674
37 0.37 725.450370074705 4963.72782166695
38 0.38 677.858485369477 4561.54392990095
39 0.39 634.089691821654 4198.3223154716
40 0.4 593.776918443069 3869.65589682796
41 0.41 556.594226358163 3571.70994736531
42 0.42 522.251519987548 3301.13772506169
43 0.43 490.490029664824 3055.01007668961
44 0.44 461.07843929567 2830.75644369566
45 0.45 433.809555685745 2626.11521737135
46 0.46 408.497434574275 2439.09179705296
47 0.47 384.974893215623 2267.92302383156
48 0.48 363.091351319355 2111.04691385653
49 0.49 342.710951882019 1967.07681501168
50 0.5 323.710921379843 1834.77927007332
51 0.51 305.980135298364 1713.05499722693
52 0.52 289.417860333203 1600.9225017701
53 0.53 273.932649026687 1497.50391617084
54 0.54 259.44136628296 1402.0127334168
55 0.55 245.86833026895 1313.74315392891
56 0.56 233.144552771494 1232.06081168718
57 0.57 221.207066231741 1156.3946825672
58 0.58 209.998326488761 1086.23000874818
59 0.59 199.465681793803 1021.10209864685
60 0.6 189.560899952328 960.590883129588
61 0.61 180.239746551915 904.316126537919
62 0.62 171.461608172096 851.933205957983
63 0.63 163.189155273495 803.129384679904
64 0.64 155.388040149985 757.62051633995
65 0.65 148.026625916815 715.148125151611
66 0.66 141.075743014823 675.476815185188
67 0.67 134.508470148273 638.391968073426
68 0.68 128.299936952045 603.697693987706
69 0.69 122.427146011509 571.215005397664
70 0.7 116.868812142757 540.780187122909
71 0.71 111.605217088269 512.243339613345
72 0.72 106.618077998551 485.467075341772
73 0.73 101.890428258492 460.32535073159
74 0.74 97.4065093817089 436.702418234594
75 0.75 93.1516728402801 414.491885070093
76 0.76 89.1122908237631 393.595866780115
77 0.77 85.2756750325343 373.92422518237
78 0.78 81.6300027083206 355.393881543952
79 0.79 78.1642491910339 337.928196880203
80 0.8 74.8681263671512 321.456412227117
81 0.81 71.7320264421784 305.913142560798
82 0.82 68.7469705293107 291.237918759986
83 0.83 65.9045615992059 277.374772641144
84 0.84 63.1969413826496 264.271860652001
85 0.85 60.6167508595336 251.881122298665
86 0.86 58.1570940046202 240.157969812335
87 0.87 55.8115044935616 229.061005941579
88 0.88 53.5739151020755 218.551767091662
89 0.89 51.4386295574478 208.594489329042
90 0.9 49.400296625012 199.15589503172
91 0.91 47.4538862332645 190.204998198848
92 0.92 45.5946674600827 181.712926639528
93 0.93 43.818188219384 173.652759444123
94 0.94 42.1202565026948 165.999378304597
95 0.95 40.4969230436942 158.729331395598
96 0.96 38.944465286023 151.820708657476
97 0.97 37.4593725456438 145.253027437895
98 0.98 36.03833226895 139.00712755184
99 0.99 34.6782172967515 133.065074912029
100 1 33.3760740523261 127.410072964226
101 1.01 32.1291115790037 122.026381235854
102 1.02 30.9346913593292 116.899240372539
103 1.03 29.7903178538011 112.014803096661
104 1.04 28.6936297025718 107.360070575369
105 1.05 27.6423915383737 102.922833733498
106 1.06 26.6344863633652 98.69161908997
107 1.07 25.6679084466039 94.6556387351718
108 1.08 24.7407567025028 90.804744101767
109 1.09 23.8272933774771 87.0424919424945
110 1.1 22.9746938084833 83.501083250349
111 1.11 22.1568053467682 80.0995862713648
112 1.12 21.372249301539 76.8339257499533
113 1.13 20.6196874341871 73.7000865054019
114 1.14 19.8978213575361 70.6941134318681
115 1.15 19.2053919350916 67.8121114983956
116 1.16 18.5411786802966 65.0502457488983
117 1.17 17.9039991557794 62.4047413021631
118 1.18 17.2927083726064 59.8718833518619
119 1.19 16.7061981895337 57.4480171665332
120 1.2 16.1433967122567 55.1295480895992
121 1.21 15.6032676926612 52.9129415393513
122 1.22 15.0848099280771 50.7947230089626
123 1.23 14.5870566605305 48.7714780664787
124 1.24 14.1090749759875 46.8398523548244
125 1.25 13.6499652036138 44.9965515917961
126 1.26 13.2088603150229 43.2383415700692
127 1.27 12.784925323525 41.5620481571964
128 1.28 12.3773566833817 39.9645572956038
129 1.29 11.9853816890583 38.4428150025965
130 1.3 11.60825787447 36.9938273703497
131 1.31 11.2452724122346 35.6146605659201
132 1.32 10.8957415129272 34.3024408312399
133 1.33 10.5590098243284 33.0543544831148
134 1.34 10.234449830679 31.8676479132323
135 1.35 9.92146125192414 30.739627588146
136 1.36 9.61947044297006 29.6676600492951
137 1.37 9.32792979293674 28.6491719129885
138 1.38 9.04631712440562 27.6816498704143
139 1.39 8.77413509267092 26.7626406876384
140 1.4 8.51091058499253 25.8897512055996
141 1.41 8.25619411984519 25.0606483401084
142 1.42 8.00955924617449 24.2730590818669
143 1.43 7.77060194264106 23.524770496429
144 1.44 7.53894001687615 22.8136297242495
145 1.45 7.31421250473534 22.1375439806457
146 1.46 7.09607906954318 21.4944805558102
147 1.47 6.88421940134788 20.8824668148159
148 1.48 6.678332616175 20.2995901976151
149 1.49 6.47813665527576 19.743998219024
150 1.5 6.28336768437487 19.2138984687485
151 1.51 6.09377949293196 18.7075586113629
152 1.52 5.90914289338127 18.2233063863173
153 1.53 5.72924512039265 17.759529607943
154 1.54 5.55388923011117 17.3146761654411
155 1.55 5.38289349942409 16.8872540228954
156 1.56 5.21609082520001 16.4758312192575
157 1.57 5.05332812353902 16.0790358683639
158 1.58 4.89446572903546 15.6955561589207
159 1.59 4.73937679401809 15.3241403545121
160 1.6 4.58794668780786 14.9635967935988
161 1.61 4.44007239596442 14.6127938895147
162 1.62 4.29566191954302 14.2706601304803
163 1.63 4.15463367433779 13.9361840795741
164 1.64 4.01691589014092 13.6084143747644
165 1.65 3.88244600998598 13.2864597288958
166 1.66 3.75117008941481 12.9694889296766
167 1.67 3.62304219570535 12.6567308397093
168 1.68 3.49802380713948 12.3474743964548
169 1.69 3.37608321225264 12.04106861226
170 1.7 3.25719490908079 11.7369225743464
171 1.71 3.14133900441368 11.4345054448136
172 1.72 3.02850061304264 11.1333464606264
173 1.73 2.91866925702027 10.8330349336425
174 1.74 2.81183826489826 10.533220250582
175 1.75 2.70800417099883 10.233611873045
176 1.76 2.60716611463897 9.93397933750975
177 1.77 2.50932523941003 9.63415225533254
178 1.78 2.41448409240832 9.3340203127359
179 1.79 2.3226460234938 9.03353327083141
180 1.8 2.23381458454253 8.732700965596
181 1.81 2.14799292869986 8.43159330788831
182 1.82 2.06518320961743 8.13034028344418
183 1.83 1.98538598072548 7.82913195286937
184 1.84 1.90859959447164 7.52821845164772
185 1.85 1.83481960157053 7.2279099901466
186 1.86 1.7640381502589 6.92857685359786
187 1.87 1.69624338555161 6.63064940211416
188 1.88 1.63141884849222 6.33461807069079
189 1.89 1.56954287538349 6.04103336918388
190 1.9 1.51058799706618 5.75050588234672
191 1.91 1.45452033816503 5.46370626978796
192 1.92 1.40129901631838 5.18136526601165
193 1.93 1.35087554145878 4.90427368037354
194 1.94 1.30319321504351 4.63328239712837
195 1.95 1.25818652931969 4.36930237539354
196 1.96 1.21578056655756 4.11330464916909
197 1.97 1.17589039832831 3.86632032733041
198 1.98 1.13842048472736 3.62944059362462
199 1.99 1.10326407363948 3.4038167066833
200 2 1.07030260000113 3.19065999999702
201 2.01 1.03940508502285 2.99124188195356
202 2.02 1.01042753546074 2.80689383580147
203 2.03 0.98321234287971 2.63900741967382
204 2.04 0.957587682867711 2.48903426657353
205 2.05 0.93336691431989 2.35848608439528
206 2.06 0.910347978676441 2.24893465587638
207 2.07 0.888312799175878 2.16201183866769
208 2.08 0.867026680100139 2.09940956527362
209 2.09 0.846311972535292 2.0501194750481
210 2.1 0.826052090711088 2.00205155230487
211 2.11 0.806267097861257 1.95513674544071
212 2.12 0.786945609506685 1.90934585391834
213 2.13 0.7680765291529 1.86465047725327
214 2.14 0.749649040410966 1.82102299086693
215 2.15 0.731652599355765 1.77843652275056
216 2.16 0.714076927113717 1.73686493090964
217 2.17 0.696912002672274 1.69628278155967
218 2.18 0.680148055903811 1.65666532804561
219 2.19 0.663775560796824 1.61798849045792
220 2.2 0.647785228887586 1.5802288359199
221 2.21 0.632168002885678 1.54336355952145
222 2.22 0.616915050487049 1.50737046587586
223 2.23 0.602017758368489 1.47222795127685
224 2.24 0.587467726357617 1.43791498643425
225 2.25 0.573256761772716 1.40441109976729
226 2.26 0.559376873926913 1.37169636123572
227 2.27 0.54582026879146 1.33975136668933
228 2.28 0.532579343812991 1.30855722271748
229 2.29 0.519646682879861 1.27809553198093
230 2.3 0.507015051432831 1.24834837900889
231 2.31 0.494677391715517 1.21929831644497
232 2.32 0.482626818160208 1.19092835172618
233 2.33 0.470856612904789 1.16322193418007
234 2.34 0.459360221436662 1.1361629425252
235 2.35 0.448131248359705 1.10973567276124
236 2.36 0.437163453280438 1.08392482643501
237 2.37 0.426450746809703 1.05871549926971
238 2.38 0.415987186676291 1.0340931701448
239 2.39 0.405766973949056 1.01004369041464
240 2.4 0.395784449364215 0.986553273554313
241 2.41 0.38603408975458 0.963608485121541
242 2.42 0.376510504577652 0.941196233024116
243 2.43 0.367208432539548 0.919303758082476
244 2.44 0.358122738311864 0.897918624877599
245 2.45 0.349248409338683 0.877028712874665
246 2.46 0.340580552730998 0.85662220781334
247 2.47 0.332114392245936 0.83668759335581
248 2.48 0.323845265348255 0.8172136429841
249 2.49 0.315768620351645 0.798189412138432
250 2.5 0.307880013637488 0.779604230588763
251 2.51 0.300175106948751 0.761447695031842
252 2.52 0.292649664756829 0.743709661906479
253 2.53 0.285299551699157 0.726380240419923
254 2.54 0.278120730085547 0.70944978577854
255 2.55 0.271109257471214 0.69290889261619
256 2.56 0.264149883217677 0.704309455966822
257 2.57 0.257023670963235 0.720548414483017
258 2.58 0.249746544950963 0.73449858053557
259 2.59 0.242341191411443 0.746201328856265
260 2.6 0.234829852474346 0.755704032488528
261 2.61 0.227234268357011 0.763059628544665
262 2.62 0.219575623890343 0.768326185205915
263 2.63 0.211874499363033 0.771566471270733
264 2.64 0.204150825652343 0.772847529495918
265 2.65 0.196423843597567 0.772240254912945
266 2.66 0.188712067560753 0.769818979238484
267 2.67 0.181033253108439 0.765661062433794
268 2.68 0.17340436873789 0.759846492402718
269 2.69 0.165841571561793 0.752457493752577
270 2.7 0.158360186856416 0.743578146476553
271 2.71 0.150974691370005 0.733294015350452
272 2.72 0.14369870028059 0.721691790771177
273 2.73 0.136544957685405 0.708858941699004
274 2.74 0.129525330497857 0.69488338130108
275 2.75 0.122650805622294 0.679853145829612
276 2.76 0.115931490271846 0.663856087205069
277 2.77 0.10937661529017 0.646979579712699
278 2.78 0.102994541334199 0.629310241159726
279 2.79 0.0967927677717845 0.610933668781077
280 2.8 0.0907779441455664 0.591934190123306
281 2.81 0.0849558840523623 0.572394629079895
282 2.82 0.0793315812859323 0.552396087196204
283 2.83 0.0739092280900552 0.532017740309284
284 2.84 0.0686922353684514 0.51133665053656
285 2.85 0.0636832546982004 0.490427593578163
286 2.86 0.058884201993894 0.469362901250494
287 2.87 0.0542962826708072 0.448212319123508
288 2.88 0.0499200181568738 0.427042879091302
289 2.89 0.04575527360515 0.405918786664859
290 2.9 0.0418012866607671 0.384901322737369
291 2.91 0.0380566971390415 0.364048759536354
292 2.92 0.0345195774744505 0.343416290443013
293 2.93 0.0311874638035265 0.323055973327595
294 2.94 0.0280573875483925 0.303016687020528
295 2.95 0.0251259073715924 0.283344100512051
296 2.96 0.0223891413770724 0.264080654448684
297 2.97 0.0198427994365954 0.245265554472591
298 2.98 0.017482215525515 0.226934775930029
299 2.99 0.0153023799566589 0.20912107945741
300 3 0.0132979714060716 0.191854036938167
301 3.01 0.0114633886294948 0.175160067310366
302 3.02 0.009792781773727 0.159062481694054
303 3.03 0.00828008319235769 0.143581537298372
304 3.04 0.00691903768080766 0.128734499561665
305 3.05 0.00570323205109961 0.114535711972949
306 3.06 0.0046261239723178 0.100996673020243
307 3.07 0.00368107000826405 0.088126119710232
308 3.08 0.00286135278937321 0.0759301171045549
309 3.09 0.00216020726148435 0.0644121533205429
310 3.1 0.00157084595956787 0.0535732394484653
311 3.11 0.00108648325995938 0.0434120138431347
312 3.12 0.000700358570037423 0.0339248502550448
313 3.13 0.000405758419588332 0.0251059692749879
314 3.14 0.000196037423311657 0.0169475525761798
315 3.15 6.46380890244662E-05 0.00943985944932857
316 3.16 5.1094511057313E-06 0.00257134513861945
317 3.17 0 0
318 3.18 0 0
319 3.19 0 0
320 3.2 0 0
321 3.21 0 0
322 3.22 0 0
323 3.23 0 0
324 3.24 0 0
325 3.25 0 0

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examples/snap/W_He_JW2013.table Symbolic link
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../../potentials/W_He_JW2013.table