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move sources and examples for smatb styles to SMTBQ package folders

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This commit is contained in:
Axel Kohlmeyer
2022-04-27 15:14:02 -04:00
parent 585b14f08f
commit 2d45e3340f
11 changed files with 4 additions and 16 deletions
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examples/PACKAGES/smtbq/AgCuPancake.data Normal file
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# AgCu Pancake : energy should be around -90.16 eV
34 atoms
2 atom types
0 30 xlo xhi
0 30 ylo yhi
0 30 zlo zhi
Masses
1 108 # Ag
2 64 # Cu
Atoms # atomic
1 1 11.8677744 17.4748811 16.8202155
2 1 14.4591543 12.6388264 17.3769114
3 1 19.2905996 14.8698601 15.9074284
4 1 13.6418392 11.2583912 15.0376329
5 1 16.5295136 18.8875825 16.3408808
6 1 11.4394217 12.6680604 13.934792
7 1 17.1772792 13.4579369 17.0971284
8 1 11.7477198 12.5836832 16.6835448
9 1 12.3254647 15.127665 12.9151285
10 1 11.5595413 17.5592601 14.0713777
11 1 18.9820568 14.9536515 13.1587506
12 1 14.5653354 15.1189885 11.12255
13 1 14.5797485 17.250847 17.5049696
14 1 13.9305528 12.7833817 12.6633235
15 1 12.8538576 14.9830633 17.6286053
16 1 16.7229337 16.4525301 12.4627193
17 1 14.0512024 17.3954338 12.7914031
18 1 18.2824041 17.2316517 14.6999911
19 1 16.2210303 18.9719703 13.5921161
20 1 17.2517138 16.3080477 17.1761679
21 1 16.0269821 11.057668 13.3712031
22 1 16.3354169 10.9735982 16.1199203
23 1 13.9149278 18.8223918 15.2392839
24 1 18.1136886 12.5568867 14.5759053
25 1 16.6484505 13.6019749 12.3834541
26 1 11.0468778 15.1307677 15.4471491
27 1 15.4347551 14.8811145 18.8773723
28 2 15.1502129 14.9589199 16.3394186
29 2 13.2837251 13.9076768 15.1588849
30 2 13.4425035 16.3005712 15.2145264
31 2 15.7534979 16.8960911 14.9738557
32 2 15.4967806 13.024304 14.8837423
33 2 14.8498337 15.0410649 13.6605697
34 2 17.0232044 14.8712576 14.7690776

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examples/PACKAGES/smtbq/in.smatbAgCuPancake Normal file
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# -*- lammps -*-
units metal
atom_style atomic
boundary p p p
read_data AgCuPancake.data
pair_style smatb
# NN p q a qsi cutOff_Start cutOff_End
pair_coeff 1 1 2.89 10.85 3.18 0.1031 1.1895 4.08707719 5.0056268338740553
pair_coeff 1 2 2.725 10.70 2.805 0.0977 1.2275 4.08707719 4.4340500673763259
pair_coeff 2 2 2.56 10.55 2.43 0.0894 1.2799 3.62038672 4.4340500673763259
neighbor 8.0 bin
neigh_modify every 1 delay 0 check yes
thermo 1
minimize 1.0e-8 1.0e-10 10000 100000
velocity all create 600.0 761341 rot yes mom yes
fix 1 all nve
thermo 10
timestep 0.005
#dump 1 all atom 50 dump.smatb
#dump 2 all image 10 image.*.jpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3 element Ag Cu
#dump 3 all movie 10 movie.mpg element element &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3 element Ag Cu
run 10000

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examples/PACKAGES/smtbq/in.smatbBulkFCC Normal file
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# -*- lammps -*-
units metal
atom_style atomic
boundary p p p
lattice fcc 4.0782
region myreg block 0 8 0 8 0 8
create_box 1 myreg
create_atoms 1 box
mass 1 196.96655 # Au
pair_style smatb/single
pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
neighbor 8.0 bin
neigh_modify every 1 delay 0 check yes
thermo 1
fix boxmin all box/relax iso 1.0
minimize 1.0e-8 1.0e-10 10000 100000
unfix boxmin
minimize 1.0e-8 1.0e-10 10000 100000

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examples/PACKAGES/smtbq/log.27Oct21.smatbAgCuPancake.g++ Normal file
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examples/PACKAGES/smtbq/log.27Oct21.smatbBulkFCC.g++ Normal file
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LAMMPS (27 Oct 2021)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# -*- lammps -*-
units metal
atom_style atomic
boundary p p p
lattice fcc 4.0782
Lattice spacing in x,y,z = 4.0782000 4.0782000 4.0782000
region myreg block 0 8 0 8 0 8
create_box 1 myreg
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (32.625600 32.625600 32.625600)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 2048 atoms
using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (32.625600 32.625600 32.625600)
create_atoms CPU = 0.001 seconds
mass 1 196.96655 # Au
pair_style smatb/single
pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
neighbor 8.0 bin
neigh_modify every 1 delay 0 check yes
thermo 1
fix boxmin all box/relax iso 1.0
minimize 1.0e-8 1.0e-10 10000 100000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12.988306
ghost atom cutoff = 12.988306
binsize = 6.4941532, bins = 6 6 6
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair smatb/single, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.601 | 6.601 | 6.601 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -7800.9629 0 -7800.9629 -17598.853 34727.66
1 0 -7801.0757 0 -7801.0757 -17102.698 34717.243
2 0 -7801.1852 0 -7801.1852 -16605.672 34706.828
3 0 -7801.2915 0 -7801.2915 -16107.773 34696.415
4 0 -7801.3946 0 -7801.3946 -15609 34686.004
5 0 -7801.4944 0 -7801.4944 -15109.353 34675.595
6 0 -7801.5909 0 -7801.5909 -14608.829 34665.188
7 0 -7801.6841 0 -7801.6841 -14107.429 34654.783
8 0 -7801.7741 0 -7801.7741 -13605.15 34644.38
9 0 -7801.8608 0 -7801.8608 -13101.992 34633.98
10 0 -7801.9442 0 -7801.9442 -12597.953 34623.581
11 0 -7802.0243 0 -7802.0243 -12093.033 34613.185
12 0 -7802.1011 0 -7802.1011 -11587.23 34602.79
13 0 -7802.1746 0 -7802.1746 -11080.543 34592.398
14 0 -7802.2448 0 -7802.2448 -10572.902 34582.008
15 0 -7802.3117 0 -7802.3117 -10064.258 34571.62
16 0 -7802.3753 0 -7802.3753 -9554.6096 34561.234
17 0 -7802.4356 0 -7802.4356 -9043.9555 34550.85
18 0 -7802.4925 0 -7802.4925 -8532.2942 34540.468
19 0 -7802.5462 0 -7802.5462 -8019.6245 34530.088
20 0 -7802.5964 0 -7802.5964 -7505.945 34519.711
21 0 -7802.6434 0 -7802.6434 -6991.2543 34509.335
22 0 -7802.687 0 -7802.687 -6475.5513 34498.961
23 0 -7802.7272 0 -7802.7272 -5958.8344 34488.59
24 0 -7802.7641 0 -7802.7641 -5441.1024 34478.221
25 0 -7802.7977 0 -7802.7977 -4922.354 34467.853
26 0 -7802.8278 0 -7802.8278 -4402.5878 34457.488
27 0 -7802.8546 0 -7802.8546 -3881.8024 34447.125
28 0 -7802.878 0 -7802.878 -3359.9966 34436.764
29 0 -7802.8981 0 -7802.8981 -2837.1689 34426.405
30 0 -7802.9147 0 -7802.9147 -2313.3181 34416.048
31 0 -7802.928 0 -7802.928 -1788.4427 34405.693
32 0 -7802.9378 0 -7802.9378 -1262.5414 34395.34
33 0 -7802.9443 0 -7802.9443 -735.61295 34384.99
34 0 -7802.9473 0 -7802.9473 -207.6559 34374.641
35 0 -7802.9476 0 -7802.9476 0.90227419 34370.559
36 0 -7802.9476 0 -7802.9476 0.99992446 34370.557
Loop time of 0.142744 on 1 procs for 36 steps with 2048 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-7800.9628521055 -7802.94781441221 -7802.94781442797
Force two-norm initial, final = 1144.4464 4.8784902e-06
Force max component initial, final = 1144.4464 4.8784902e-06
Final line search alpha, max atom move = 0.015845171 7.7300512e-08
Iterations, force evaluations = 36 38
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.13461 | 0.13461 | 0.13461 | 0.0 | 94.30
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0012706 | 0.0012706 | 0.0012706 | 0.0 | 0.89
Output | 0.00066993 | 0.00066993 | 0.00066993 | 0.0 | 0.47
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.006191 | | | 4.34
Nlocal: 2048.00 ave 2048 max 2048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10147.0 ave 10147 max 10147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 567296.0 ave 567296 max 567296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 567296
Ave neighs/atom = 277.00000
Neighbor list builds = 0
Dangerous builds = 0
unfix boxmin
minimize 1.0e-8 1.0e-10 10000 100000
Per MPI rank memory allocation (min/avg/max) = 6.601 | 6.601 | 6.601 Mbytes
Step Temp E_pair E_mol TotEng Press
36 0 -7802.9476 0 -7802.9476 0.99992446
37 0 -7802.9476 0 -7802.9476 0.99992446
Loop time of 0.0105782 on 1 procs for 1 steps with 2048 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-7802.94759154184 -7802.94759154184 -7802.94759154185
Force two-norm initial, final = 4.7040841e-12 1.3779243e-12
Force max component initial, final = 1.1096422e-13 4.1164848e-14
Final line search alpha, max atom move = 1.0000000 4.1164848e-14
Iterations, force evaluations = 1 2
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.010394 | 0.010394 | 0.010394 | 0.0 | 98.25
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 8.6608e-05 | 8.6608e-05 | 8.6608e-05 | 0.0 | 0.82
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 9.804e-05 | | | 0.93
Nlocal: 2048.00 ave 2048 max 2048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10147.0 ave 10147 max 10147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 567296.0 ave 567296 max 567296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 567296
Ave neighs/atom = 277.00000
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00