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reorganize example, potentials, logfiles

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This commit is contained in:
Axel Kohlmeyer
2024-09-10 21:14:52 -04:00
parent 2b03a1ce17
commit 6488fd2a48
7 changed files with 18267 additions and 18058 deletions
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examples/ctip/NiO.ctip
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# CTIP potential parameters for Ni-O
# X (eV) J (eV) gamma (1/ang) zeta (1/ang) Z (e) qmin qmax omega
Ni -5.840000 14.157390 0.549290 0.000000 0.000000 0.000000 2.000000 100.000
O 0.000000 15.655862 1.428571 0.000000 0.000000 -2.000000 0.000000 100.000

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examples/ctip/NiO.ctip Symbolic link
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../../potentials/NiO.ctip

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examples/ctip/NiO.eam.fs
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examples/ctip/NiO.eam.fs Symbolic link
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../../potentials/NiO.eam.fs

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examples/ctip/log.10Sep24.ctip.g++.1 Normal file
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LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-115-g2b03a1ce17-modified)
using 1 OpenMP thread(s) per MPI task
#CTIP potential for NiO
#Contributing author: Gabriel Plummer (NASA)
#Initialize
units metal
atom_style charge
dimension 3
boundary p p p
#Create Structure
read_data data.ctip
Reading data file ...
orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478)
1 by 1 by 1 MPI processor grid
reading atoms ...
1728 atoms
read_data CPU = 0.003 seconds
#Define Charges
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
group type2 type 2
864 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
#Define Potential
pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0
pair_coeff * * eam/fs NiO.eam.fs Ni O
Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29
pair_coeff * * coul/ctip NiO.ctip Ni O
fix qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
#Setup
timestep 0.001
thermo 100
thermo_style custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
#Minimization
fix relax all box/relax iso 0
minimize 1e-10 1e-10 100000 100000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
@Article{Gissinger24,
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
journal = {J. Phys. Chem. B},
year = 2024,
volume = 128,
number = 13,
pages = {3282–-3297}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7, bins = 4 4 4
3 neighbor lists, perpetual/occasional/extra = 3 0 0
(1) pair eam/fs, perpetual, trim from (2)
attributes: half, newton on, cut 8
pair build: trim
stencil: none
bin: none
(2) pair coul/ctip, perpetual, half/full from (3)
attributes: half, newton on
pair build: halffull/newton
stencil: none
bin: none
(3) fix qeq/ctip, perpetual
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
(src/min.cpp:219)
Per MPI rank memory allocation (min/avg/max) = 55.22 | 55.22 | 55.22 Mbytes
Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2
0 0 -9633.183 24.719478 24.719478 24.719478 -1482.4422 -1482.4422 -1482.4422 1.2374584 -1.2374584
6 0 -9633.1929 24.707584 24.707584 24.707584 -0.41006619 -0.41006619 -0.41006619 1.2410585 -1.2410585
Loop time of 1.50809 on 1 procs for 6 steps with 1728 atoms
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-9633.18301864113 -9633.19294374889 -9633.19294376207
Force two-norm initial, final = 41.928235 0.011586833
Force max component initial, final = 41.928235 0.011586832
Final line search alpha, max atom move = 0.0017273131 2.0014087e-05
Iterations, force evaluations = 6 12
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.4921 | 0.4921 | 0.4921 | 0.0 | 32.63
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00054887 | 0.00054887 | 0.00054887 | 0.0 | 0.04
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 1.0134 | 1.0134 | 1.0134 | 0.0 | 67.20
Other | | 0.002055 | | | 0.14
Nlocal: 1728 ave 1728 max 1728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 13897 ave 13897 max 13897 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 2.34317e+06 ave 2.34317e+06 max 2.34317e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2343168
Ave neighs/atom = 1356
Neighbor list builds = 0
Dangerous builds = 0
unfix relax
#Dynamics
reset_timestep 0
variable T equal 1000
variable rnd equal round(random(0,999,${T}))
variable rnd equal round(random(0,999,1000))
velocity all create ${T} ${rnd} mom yes rot yes
velocity all create 1000 ${rnd} mom yes rot yes
velocity all create 1000 233 mom yes rot yes
fix npt all npt temp ${T} ${T} 0.1 iso 0 0 1
fix npt all npt temp 1000 ${T} 0.1 iso 0 0 1
fix npt all npt temp 1000 1000 0.1 iso 0 0 1
run 1000
Per MPI rank memory allocation (min/avg/max) = 54.35 | 54.35 | 54.35 Mbytes
Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2
0 1000 -9633.1929 24.707584 24.707584 24.707584 15934.422 15754.221 15735.035 1.2410585 -1.2410585
100 600.77742 -9528.0586 24.816528 24.816528 24.816528 -16706.733 -15440.638 -17748.278 1.2181933 -1.2181933
200 578.84892 -9490.9798 24.812599 24.812599 24.812599 -5869.8414 -4841.5113 -6712.1711 1.2254412 -1.2254412
300 694.79572 -9478.5505 24.764328 24.764328 24.764328 14631.006 13819.424 13758.131 1.2372038 -1.2372038
400 803.94267 -9462.254 24.866658 24.866658 24.866658 -4649.4599 -6022.0633 -7748.7857 1.2086114 -1.2086114
500 893.70618 -9441.0062 24.891744 24.891744 24.891744 -5778.5831 -8212.0502 -4180.8669 1.2001224 -1.2001224
600 947.22132 -9416.7533 24.86364 24.86364 24.86364 11263.568 12949.819 11329.619 1.2115051 -1.2115051
700 1040.4865 -9409.8379 24.933876 24.933876 24.933876 -6572.21 -8530.9018 -3289.7496 1.1902748 -1.1902748
800 1037.9463 -9398.4839 24.935133 24.935133 24.935133 -4681.3294 -2573.8745 -7152.1217 1.1880295 -1.1880295
900 1049.4497 -9411.1235 24.899756 24.899756 24.899756 3245.0554 8109.3022 5937.385 1.202401 -1.202401
1000 964.21894 -9412.4498 24.926456 24.926456 24.926456 -7644.4098 -5151.7326 -8343.9454 1.1908842 -1.1908842
Loop time of 170.213 on 1 procs for 1000 steps with 1728 atoms
Performance: 0.508 ns/day, 47.281 hours/ns, 5.875 timesteps/s, 10.152 katom-step/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 | 35.178 | 35.178 | 35.178 | 0.0 | 20.67
Neigh | 0.22537 | 0.22537 | 0.22537 | 0.0 | 0.13
Comm | 0.04471 | 0.04471 | 0.04471 | 0.0 | 0.03
Output | 0.00055646 | 0.00055646 | 0.00055646 | 0.0 | 0.00
Modify | 134.75 | 134.75 | 134.75 | 0.0 | 79.17
Other | | 0.0133 | | | 0.01
Nlocal: 1728 ave 1728 max 1728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 13901 ave 13901 max 13901 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 210392 ave 210392 max 210392 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 2.23448e+06 ave 2.23448e+06 max 2.23448e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2234478
Ave neighs/atom = 1293.1007
Neighbor list builds = 5
Dangerous builds = 0
Total wall time: 0:02:52

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examples/ctip/log.ctip → examples/ctip/log.10Sep24.ctip.g++.4
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LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-185-ge2e17b1326) LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-115-g2b03a1ce17-modified)
using 1 OpenMP thread(s) per MPI task
#CTIP potential for NiO #CTIP potential for NiO
#Contributing author: Gabriel Plummer (NASA) #Contributing author: Gabriel Plummer (NASA)
@ -12,10 +13,10 @@ boundary p p p
read_data data.ctip read_data data.ctip
Reading data file ... Reading data file ...
orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478) orthogonal box = (0 0 0) to (24.719478 24.719478 24.719478)
5 by 2 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid
reading atoms ... reading atoms ...
1728 atoms 1728 atoms
read_data CPU = 0.411 seconds read_data CPU = 0.007 seconds
#Define Charges #Define Charges
group type1 type 1 group type1 type 1
@ -30,6 +31,7 @@ compute q2 type2 reduce ave c_charge2
#Define Potential #Define Potential
pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0 pair_style hybrid/overlay eam/fs coul/ctip 0.30 12.0
pair_coeff * * eam/fs NiO.eam.fs Ni O pair_coeff * * eam/fs NiO.eam.fs Ni O
Reading eam/fs potential file NiO.eam.fs with DATE: 2024-04-29
pair_coeff * * coul/ctip NiO.ctip Ni O pair_coeff * * coul/ctip NiO.ctip Ni O
fix qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10 fix qeq all qeq/ctip 1 12.0 1.0e-8 100 coul/ctip cdamp 0.30 maxrepeat 10
@ -41,6 +43,25 @@ thermo_style custom step temp pe lx ly lz pxx pyy pzz c_q1 c_q2
#Minimization #Minimization
fix relax all box/relax iso 0 fix relax all box/relax iso 0
minimize 1e-10 1e-10 100000 100000 minimize 1e-10 1e-10 100000 100000
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
@Article{Gissinger24,
author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor},
title = {Type Label Framework for Bonded Force Fields in LAMMPS},
journal = {J. Phys. Chem. B},
year = 2024,
volume = 128,
number = 13,
pages = {3282–-3297}
}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ... Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000 max neighbors/atom: 2000, page size: 100000
@ -64,42 +85,42 @@ Neighbor list info ...
stencil: full/bin/3d stencil: full/bin/3d
bin: standard bin: standard
WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies WARNING: Energy due to 1 extra global DOFs will be included in minimizer energies
(../min.cpp:219) (src/min.cpp:219)
Per MPI rank memory allocation (min/avg/max) = 10.02 | 10.44 | 11.08 Mbytes Per MPI rank memory allocation (min/avg/max) = 19.71 | 19.71 | 19.71 Mbytes
Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2
0 0 -9633.183 24.719478 24.719478 24.719478 -1482.4422 -1482.4422 -1482.4422 1.2374584 -1.2374584 0 0 -9633.183 24.719478 24.719478 24.719478 -1482.4422 -1482.4422 -1482.4422 1.2374584 -1.2374584
6 0 -9633.1929 24.70758 24.70758 24.70758 0.0058029496 0.0058029495 0.0058029496 1.2410596 -1.2410596 6 0 -9633.1929 24.70758 24.70758 24.70758 0.0058029359 0.0058029361 0.0058029362 1.2410596 -1.2410596
Loop time of 0.141029 on 20 procs for 6 steps with 1728 atoms Loop time of 0.401983 on 4 procs for 6 steps with 1728 atoms
99.0% CPU use with 20 MPI tasks x no OpenMP threads 99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats: Minimization stats:
Stopping criterion = energy tolerance Stopping criterion = energy tolerance
Energy initial, next-to-last, final = Energy initial, next-to-last, final =
-9633.18301863317 -9633.19294375406 -9633.19294375059 -9633.18301863957 -9633.19294375212 -9633.19294375325
Force two-norm initial, final = 41.928235 0.00016400809 Force two-norm initial, final = 41.928235 0.00016399002
Force max component initial, final = 41.928235 0.00016396812 Force max component initial, final = 41.928235 0.00016396774
Final line search alpha, max atom move = 0.0069092778 1.1329013e-06 Final line search alpha, max atom move = 0.0069092828 1.1328995e-06
Iterations, force evaluations = 6 8 Iterations, force evaluations = 6 8
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 0.035558 | 0.041786 | 0.051032 | 3.7 | 29.63 Pair | 0.13767 | 0.13917 | 0.14066 | 0.3 | 34.62
Neigh | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.00095936 | 0.010188 | 0.0164 | 7.4 | 7.22 Comm | 0.0032823 | 0.004768 | 0.0062486 | 1.5 | 1.19
Output | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0.087686 | 0.087716 | 0.087736 | 0.0 | 62.20 Modify | 0.2568 | 0.25681 | 0.25682 | 0.0 | 63.89
Other | | 0.001339 | | | 0.95 Other | | 0.001238 | | | 0.31
Nlocal: 86.4 ave 108 max 72 min Nlocal: 432 ave 432 max 432 min
Histogram: 12 0 0 0 0 0 0 0 0 8 Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5617.4 ave 5704 max 5307 min Nghost: 8593 ave 8593 max 8593 min
Histogram: 4 0 0 0 0 0 0 0 0 16 Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 10800 ave 13500 max 9000 min Neighs: 54000 ave 54000 max 54000 min
Histogram: 12 0 0 0 0 0 0 0 0 8 Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 117158 ave 146448 max 97632 min FullNghs: 585792 ave 585792 max 585792 min
Histogram: 12 0 0 0 0 0 0 0 0 8 Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2343168 Total # of neighbors = 2343168
Ave neighs/atom = 1356 Ave neighs/atom = 1356
@ -119,44 +140,45 @@ fix npt all npt temp ${T} ${T} 0.1 iso 0 0 1
fix npt all npt temp 1000 ${T} 0.1 iso 0 0 1 fix npt all npt temp 1000 ${T} 0.1 iso 0 0 1
fix npt all npt temp 1000 1000 0.1 iso 0 0 1 fix npt all npt temp 1000 1000 0.1 iso 0 0 1
run 1000 run 1000
Per MPI rank memory allocation (min/avg/max) = 9.149 | 9.566 | 10.2 Mbytes Per MPI rank memory allocation (min/avg/max) = 18.83 | 18.83 | 18.83 Mbytes
Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2 Step Temp PotEng Lx Ly Lz Pxx Pyy Pzz c_q1 c_q2
0 1000 -9633.1929 24.70758 24.70758 24.70758 15934.845 15754.643 15735.458 1.2410596 -1.2410596 0 1000 -9633.1929 24.70758 24.70758 24.70758 15934.845 15754.643 15735.458 1.2410596 -1.2410596
100 600.77735 -9528.0587 24.816528 24.816528 24.816528 -16706.896 -15440.795 -17748.438 1.2181931 -1.2181931 100 600.77735 -9528.0587 24.816528 24.816528 24.816528 -16706.896 -15440.795 -17748.438 1.2181931 -1.2181931
200 578.84855 -9490.9798 24.812601 24.812601 24.812601 -5870.3683 -4842.0362 -6712.6896 1.2254406 -1.2254406 200 578.84855 -9490.9798 24.812601 24.812601 24.812601 -5870.3683 -4842.0362 -6712.6896 1.2254406 -1.2254406
300 694.79571 -9478.5506 24.764327 24.764327 24.764327 14631.481 13819.893 13758.612 1.2372043 -1.2372043 300 694.79571 -9478.5506 24.764327 24.764327 24.764327 14631.481 13819.893 13758.612 1.2372043 -1.2372043
400 803.94245 -9462.254 24.866657 24.866657 24.866657 -4649.2497 -6021.9034 -7748.6267 1.2086116 -1.2086116 400 803.94245 -9462.254 24.866657 24.866657 24.866657 -4649.2498 -6021.9034 -7748.6268 1.2086116 -1.2086116
500 893.70588 -9441.0062 24.891745 24.891745 24.891745 -5778.8391 -8212.3527 -4181.1625 1.2001221 -1.2001221 500 893.70588 -9441.0062 24.891745 24.891745 24.891745 -5778.8391 -8212.3527 -4181.1625 1.2001221 -1.2001221
600 947.22119 -9416.7533 24.863639 24.863639 24.863639 11263.656 12950.02 11329.777 1.2115052 -1.2115052 600 947.22119 -9416.7533 24.863639 24.863639 24.863639 11263.656 12950.02 11329.777 1.2115052 -1.2115052
700 1040.4867 -9409.838 24.933876 24.933876 24.933876 -6572.1906 -8531.0436 -3289.5795 1.1902748 -1.1902748 700 1040.4867 -9409.838 24.933876 24.933876 24.933876 -6572.1906 -8531.0436 -3289.5796 1.1902748 -1.1902748
800 1037.9461 -9398.4839 24.935134 24.935134 24.935134 -4681.5289 -2573.9057 -7152.37 1.1880294 -1.1880294 800 1037.9461 -9398.4839 24.935134 24.935134 24.935134 -4681.529 -2573.9058 -7152.3701 1.1880294 -1.1880294
900 1049.4492 -9411.1233 24.899755 24.899755 24.899755 3245.1762 8109.7345 5937.7248 1.2024012 -1.2024012 900 1049.4492 -9411.1233 24.899755 24.899755 24.899755 3245.1763 8109.7341 5937.7247 1.2024012 -1.2024012
1000 964.21897 -9412.4497 24.926456 24.926456 24.926456 -7644.82 -5151.3661 -8344.385 1.1908843 -1.1908843 1000 964.21897 -9412.4497 24.926456 24.926456 24.926456 -7644.8199 -5151.3658 -8344.3846 1.1908843 -1.1908843
Loop time of 22.2998 on 20 procs for 1000 steps with 1728 atoms Loop time of 69.128 on 4 procs for 1000 steps with 1728 atoms
Performance: 3.874 ns/day, 6.194 hours/ns, 44.843 timesteps/s, 77.489 katom-step/s Performance: 1.250 ns/day, 19.202 hours/ns, 14.466 timesteps/s, 24.997 katom-step/s
99.7% CPU use with 20 MPI tasks x no OpenMP threads 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown: MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total Section | min time | avg time | max time |%varavg| %total
--------------------------------------------------------------- ---------------------------------------------------------------
Pair | 4.0411 | 4.7454 | 5.7909 | 34.0 | 21.28 Pair | 14.249 | 14.363 | 14.46 | 2.5 | 20.78
Neigh | 0.014489 | 0.017484 | 0.022231 | 1.9 | 0.08 Neigh | 0.087801 | 0.088947 | 0.08999 | 0.3 | 0.13
Comm | 0.1939 | 1.2368 | 1.9393 | 66.5 | 5.55 Comm | 0.40947 | 0.50585 | 0.62043 | 13.5 | 0.73
Output | 0.00054344 | 0.00056061 | 0.00086343 | 0.0 | 0.00 Output | 0.00041542 | 0.00043801 | 0.00050525 | 0.0 | 0.00
Modify | 16.272 | 16.28 | 16.286 | 0.1 | 73.01 Modify | 54.157 | 54.158 | 54.159 | 0.0 | 78.34
Other | | 0.01926 | | | 0.09 Other | | 0.01134 | | | 0.02
Nlocal: 86.4 ave 113 max 67 min Nlocal: 432 ave 446 max 421 min
Histogram: 4 3 1 3 0 3 1 1 3 1 Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 5641.65 ave 5713 max 5446 min Nghost: 8594.5 ave 8608 max 8579 min
Histogram: 4 0 0 0 0 0 0 1 7 8 Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 10519.6 ave 13753 max 8190 min Neighs: 52598 ave 54464 max 51211 min
Histogram: 4 3 0 4 0 3 1 1 3 1 Histogram: 1 0 1 0 1 0 0 0 0 1
FullNghs: 111724 ave 146057 max 86634 min FullNghs: 558619 ave 576963 max 544131 min
Histogram: 4 3 1 3 0 3 1 1 3 1 Histogram: 1 0 1 0 1 0 0 0 0 1
Total # of neighbors = 2234476 Total # of neighbors = 2234476
Ave neighs/atom = 1293.0995 Ave neighs/atom = 1293.0995
Neighbor list builds = 5 Neighbor list builds = 5
Dangerous builds = 0 Dangerous builds = 0
Total wall time: 0:01:09

4
potentials/NiO.ctip Normal file
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@ -0,0 +1,4 @@
# CTIP potential parameters for Ni-O
# X (eV) J (eV) gamma (1/ang) zeta (1/ang) Z (e) qmin qmax omega
Ni -5.840000 14.157390 0.549290 0.000000 0.000000 0.000000 2.000000 100.000
O 0.000000 15.655862 1.428571 0.000000 0.000000 -2.000000 0.000000 100.000

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potentials/NiO.eam.fs Normal file
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File diff suppressed because it is too large Load Diff

1
potentials/README
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@ -90,6 +90,7 @@ cdeam concentration-dependent EAM
cgdna potential files for styles in the CG-DNA package cgdna potential files for styles in the CG-DNA package
comb COMB potential comb COMB potential
comb3 COMB3 potential comb3 COMB3 potential
ctip Coulombic portion of CTIP potential
eam embedded atom method (EAM) single element, DYNAMO funcfl format eam embedded atom method (EAM) single element, DYNAMO funcfl format
eam.alloy EAM multi-element alloy, DYNAMO setfl format eam.alloy EAM multi-element alloy, DYNAMO setfl format
eam.fs Finnis-Sinclair EAM format (single element or alloy) eam.fs Finnis-Sinclair EAM format (single element or alloy)