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examples/comb/log.comb.Cu.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# Pure Cu crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice fcc 3.615
Lattice spacing in x,y,z = 3.615 3.615 3.615
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 256 atoms
mass 1 63.54
pair_style comb
pair_coeff * * ffield.comb Cu
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Cu
fix 1 all nve
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
run 10
Memory usage per processor = 2.4156 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0
2 10.098572 -3.5063151 -3.5076153 -3.5076153 0 27.563765 3023.4645 14.46 14.46 14.46 0
3 10.096788 -3.5063151 -3.5076151 -3.5076151 0 27.64839 3023.4645 14.46 14.46 14.46 0
4 10.094291 -3.5063151 -3.5076148 -3.5076148 0 27.766843 3023.4645 14.46 14.46 14.46 0
5 10.09108 -3.5063151 -3.5076144 -3.5076144 0 27.919101 3023.4645 14.46 14.46 14.46 0
6 10.087158 -3.5063151 -3.5076139 -3.5076139 0 28.105138 3023.4645 14.46 14.46 14.46 0
7 10.082524 -3.5063151 -3.5076133 -3.5076133 0 28.324919 3023.4645 14.46 14.46 14.46 0
8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0
9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0
10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0
Loop time of 0.803072 on 1 procs for 10 steps with 256 atoms
Pair time (%) = 0.802078 (99.8762)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000501871 (0.0624939)
Outpt time (%) = 0.000251532 (0.0313212)
Other time (%) = 0.000240564 (0.0299555)
Nlocal: 256 ave 256 max 256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4375 ave 4375 max 4375 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: 172544 ave 172544 max 172544 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 172544
Ave neighs/atom = 674
Neighbor list builds = 0
Dangerous builds = 0

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examples/comb/log.comb.Cu.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
# Pure Cu crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice fcc 3.615
Lattice spacing in x,y,z = 3.615 3.615 3.615
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
1 by 2 by 2 processor grid
create_atoms 1 box
Created 256 atoms
mass 1 63.54
pair_style comb
pair_coeff * * ffield.comb Cu
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Cu
fix 1 all nve
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
run 10
Memory usage per processor = 1.90928 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0
2 10.098553 -3.5063151 -3.5076153 -3.5076153 0 27.565957 3023.4645 14.46 14.46 14.46 0
3 10.096744 -3.5063151 -3.5076151 -3.5076151 0 27.653322 3023.4645 14.46 14.46 14.46 0
4 10.094212 -3.5063151 -3.5076148 -3.5076148 0 27.775611 3023.4645 14.46 14.46 14.46 0
5 10.090958 -3.5063151 -3.5076144 -3.5076144 0 27.932801 3023.4645 14.46 14.46 14.46 0
6 10.086981 -3.5063151 -3.5076139 -3.5076139 0 28.124863 3023.4645 14.46 14.46 14.46 0
7 10.082283 -3.5063151 -3.5076132 -3.5076132 0 28.351761 3023.4645 14.46 14.46 14.46 0
8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0
9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0
10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0
Loop time of 0.205428 on 4 procs for 10 steps with 256 atoms
Pair time (%) = 0.198618 (96.685)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00622982 (3.0326)
Outpt time (%) = 0.0003618 (0.17612)
Other time (%) = 0.000218272 (0.106252)
Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2971 ave 2971 max 2971 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: 43136 ave 43136 max 43136 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 172544
Ave neighs/atom = 674
Neighbor list builds = 0
Dangerous builds = 0

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examples/comb/log.comb.Cu2O.elastic.10Sep10.linux.1
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LAMMPS (10 Sep 2010)
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.Cu2O
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
1 by 1 by 1 processor grid
1296 atoms
mass 1 63.54
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
mass 2 16.00
group type2 type 2
432 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
velocity all create 1.0 277387
pair_style comb
pair_coeff * * ffield.comb Cu O
neighbor 0.5 bin
neigh_modify every 20 delay 0 check no
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
thermo_modify norm yes
thermo 1
fix 1 all nve
fix 2 all qeq/comb 1 0.0001
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
#dump_modify 1 element Cu O
run 2
Memory usage per processor = 5.26942 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7242049 -1.4484098 25.62 25.62 25.62 16816.568
1 0.99888603 -3.8382346 -3.8383636 -0.98190731 -2.8564563 0.72420559 -1.4484112 25.62 25.62 25.62 16816.568
2 0.99630818 -3.8382357 -3.8383643 -0.98190247 -2.8564619 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
Loop time of 1.04129 on 1 procs for 2 steps with 1296 atoms
Pair time (%) = 0.308429 (29.62)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000235796 (0.0226447)
Outpt time (%) = 0.000169039 (0.0162337)
Other time (%) = 0.732451 (70.3411)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 810432 ave 810432 max 810432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.001
minimize 1.0e-14 1.0e-20 1000 10000
Memory usage per processor = 6.48025 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
2 0.99630818 -3.8450156 -3.8451443 -0.9730989 -2.8720454 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
3 0.99630818 -3.8800808 -3.8802095 -1.009222 -2.8709874 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
4 0.99630818 -3.9076186 -3.9077472 -1.0380719 -2.8696753 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
5 0.99630818 -3.9081376 -3.9082662 -1.03864 -2.8696263 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
6 0.99630818 -3.9588906 -3.9590193 -1.0895472 -2.8694721 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
7 0.99630818 -3.9852886 -3.9854173 -1.1157617 -2.8696557 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
8 0.99630818 -4.0129842 -4.0131129 -1.1432475 -2.8698654 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
9 0.99630818 -4.0231145 -4.0232432 -1.1532877 -2.8699555 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
10 0.99630818 -4.02791 -4.0280386 -1.1579973 -2.8700413 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
11 0.99630818 -4.0280518 -4.0281805 -1.1581379 -2.8700426 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
12 0.99630818 -4.0280695 -4.0281982 -1.1581554 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
13 0.99630818 -4.0280717 -4.0282004 -1.1581576 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
14 0.99630818 -4.0280723 -4.0282009 -1.1581582 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
15 0.99630818 -4.0280725 -4.0282012 -1.1581584 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
16 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
17 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
18 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.72420633 -1.4484127 25.62 25.62 25.62 16816.568
Loop time of 37.9121 on 1 procs for 16 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.84514426755 -4.0282012744 -4.0282012744
Force two-norm initial, final = 1.12566 354.59
Force max component initial, final = 0.0680542 30.8647
Final line search alpha, max atom move = 9.65579e-11 2.98023e-09
Iterations, force evaluations = 16 199
Pair time (%) = 37.8379 (99.8042)
Neigh time (%) = 0.032963 (0.086946)
Comm time (%) = 0.0252068 (0.0664875)
Outpt time (%) = 0.00140023 (0.00369337)
Other time (%) = 0.0146463 (0.0386323)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 813704 ave 813704 max 813704 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 813704
Ave neighs/atom = 627.858
Neighbor list builds = 1
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
fix 1 all nve
run 1
Memory usage per processor = 5.44607 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
18 0.99630818 -4.0280726 -4.0282013 -1.1581585 -2.8700428 0.7227212 -1.4454424 25.62 25.62 25.62 16816.568
19 3.8686309 -4.0477327 -4.0482323 -1.1694679 -2.8787644 0.7227191 -1.4454382 25.62 25.62 25.62 16816.568
Loop time of 3.32369 on 1 procs for 1 steps with 1296 atoms
Pair time (%) = 0.185674 (5.58639)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000119925 (0.00360818)
Outpt time (%) = 8.89301e-05 (0.00267565)
Other time (%) = 3.1378 (94.4073)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 808094 ave 808094 max 808094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 808094
Ave neighs/atom = 623.529
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
unfix 2
#undump 1
### copy lines after this to any input script for elastic calculations ###
## Elastic constants calculations: strain box, measure box stress
## strain x, measure s_x, s_y, s_z, s_yz:
## calculates C11, C12, C13 and C14
fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
run 10
Memory usage per processor = 5.70462 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
19 25.62 25.62 25.62 0 0 0 5.0666204e+09 5.0596081e+09 4.9004674e+09 70595224 2.1842647e+08 -51704876
20 25.620256 25.62 25.62 0 0 0 5.0666204e+09 5.0596081e+09 4.9004674e+09 70595224 2.1842647e+08 -51704876
21 25.620512 25.62 25.62 0 0 0 5.0780322e+09 5.0657961e+09 4.9042523e+09 73543388 2.19697e+08 -51657489
22 25.620769 25.62 25.62 0 0 0 5.0867017e+09 5.0699044e+09 4.9085171e+09 73681093 2.1987911e+08 -51575002
23 25.621025 25.62 25.62 0 0 0 5.1007956e+09 5.0730797e+09 4.917979e+09 74625394 2.1990999e+08 -50968364
24 25.621281 25.62 25.62 0 0 0 5.1115237e+09 5.0804205e+09 4.921687e+09 72227560 2.1967279e+08 -49677726
25 25.621537 25.62 25.62 0 0 0 5.1222978e+09 5.0841077e+09 4.9295132e+09 72428285 2.2246503e+08 -48679354
26 25.621793 25.62 25.62 0 0 0 5.131065e+09 5.0882489e+09 4.9338417e+09 72567373 2.2267631e+08 -48597535
27 25.62205 25.62 25.62 0 0 0 5.1398641e+09 5.0923974e+09 4.9381968e+09 72716382 2.2291438e+08 -48515500
28 25.622306 25.62 25.62 0 0 0 5.1486593e+09 5.0965439e+09 4.94255e+09 72865335 2.231522e+08 -48433473
29 25.622562 25.62 25.62 0 0 0 5.1611528e+09 5.1021483e+09 4.9506026e+09 74561057 2.2611605e+08 -49311369
Loop time of 1.98776 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.9797 (99.5944)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00143671 (0.0722779)
Outpt time (%) = 0.00591993 (0.297819)
Other time (%) = 0.000705719 (0.0355032)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 808096 ave 808096 max 808096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 808096
Ave neighs/atom = 623.531
Neighbor list builds = 0
Dangerous builds = 0
## strain z, measure s_z: calculates C33
fix 2 all deform 1 z scale 1.0001 remap x
compute perfz all stress/atom pair
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 6.22171 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
29 25.622562 25.62 25.62 0 0 0 5.1783195e+09 5.108791e+09 4.9557997e+09 76269792 2.2951385e+08 -47585877
30 25.622562 25.62 25.620256 0 0 0 5.1783195e+09 5.108791e+09 4.9557997e+09 76269792 2.2951385e+08 -47585877
31 25.622562 25.62 25.620512 0 0 0 5.1827063e+09 5.1132167e+09 4.9648583e+09 76348295 2.2981035e+08 -47753595
32 25.622562 25.62 25.620769 0 0 0 5.1906649e+09 5.117301e+09 4.9759087e+09 77445090 2.3266946e+08 -47805242
33 25.622562 25.62 25.621025 0 0 0 5.1950697e+09 5.1217204e+09 4.9849787e+09 77523410 2.3298697e+08 -47973070
34 25.622562 25.62 25.621281 0 0 0 5.1994282e+09 5.1291004e+09 4.9955943e+09 78728326 2.3340377e+08 -44949154
35 25.622562 25.62 25.621537 0 0 0 5.2027588e+09 5.1351349e+09 5.008031e+09 79191566 2.3449321e+08 -42492445
36 25.622562 25.62 25.621793 0 0 0 5.2063986e+09 5.141326e+09 5.0203298e+09 80974138 2.3486088e+08 -40118551
37 25.622562 25.62 25.62205 0 0 0 5.2107897e+09 5.1458037e+09 5.0294446e+09 81052088 2.3517629e+08 -40223266
38 25.622562 25.62 25.622306 0 0 0 5.215179e+09 5.1502796e+09 5.0385556e+09 81130053 2.3549144e+08 -40328037
39 25.622562 25.62 25.622562 0 0 0 5.2195663e+09 5.1547616e+09 5.0476704e+09 81208088 2.3580644e+08 -40425131
Loop time of 1.98733 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.97943 (99.6024)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00135946 (0.0684064)
Outpt time (%) = 0.00583458 (0.293588)
Other time (%) = 0.00070858 (0.0356548)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 808038 ave 808038 max 808038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 808038
Ave neighs/atom = 623.486
Neighbor list builds = 0
Dangerous builds = 0
## strain yz, measure s_yz: calculates C44
fix 2 all deform 1 yz erate 0.0001 remap x
compute perfyz all stress/atom pair
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 6.7388 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
39 25.622562 25.62 25.622562 0 0 0 5.2269932e+09 5.1625599e+09 5.0651692e+09 81986444 2.3600476e+08 -39437851
40 25.622562 25.62 25.622562 0 0 5.1245124e-07 5.2269932e+09 5.1625599e+09 5.0651692e+09 81986444 2.3600476e+08 -39437851
41 25.622562 25.62 25.622562 0 0 1.0249025e-06 5.2269934e+09 5.1625597e+09 5.065169e+09 81986459 2.3600475e+08 -39428577
42 25.622562 25.62 25.622562 0 0 1.5373537e-06 5.2269936e+09 5.1625596e+09 5.0651688e+09 81986473 2.3600475e+08 -39419303
43 25.622562 25.62 25.622562 0 0 2.049805e-06 5.2269937e+09 5.1625594e+09 5.0651687e+09 81986488 2.3600475e+08 -39410030
44 25.622562 25.62 25.622562 0 0 2.5622562e-06 5.2269939e+09 5.1625592e+09 5.0651685e+09 81986502 2.3600474e+08 -39400756
45 25.622562 25.62 25.622562 0 0 3.0747074e-06 5.226994e+09 5.1625591e+09 5.0651684e+09 81986516 2.3600474e+08 -39391482
46 25.622562 25.62 25.622562 0 0 3.5871587e-06 5.2269942e+09 5.1625589e+09 5.0651682e+09 81986531 2.3600473e+08 -39382208
47 25.622562 25.62 25.622562 0 0 4.0996099e-06 5.2269944e+09 5.1625588e+09 5.0651681e+09 81986545 2.3600473e+08 -39372935
48 25.622562 25.62 25.622562 0 0 4.6120612e-06 5.2269945e+09 5.1625586e+09 5.0651679e+09 81986560 2.3600472e+08 -39363661
49 25.622562 25.62 25.622562 0 0 5.1245124e-06 5.2269947e+09 5.1625584e+09 5.0651678e+09 81986574 2.3600472e+08 -39354387
Loop time of 1.99046 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.98252 (99.6007)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0013299 (0.0668135)
Outpt time (%) = 0.00590801 (0.296816)
Other time (%) = 0.000709057 (0.0356227)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 807960 ave 807960 max 807960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 807960
Ave neighs/atom = 623.426
Neighbor list builds = 0
Dangerous builds = 0
## strain xy, measure s_xy: calculates C66
fix 2 all deform 1 xy erate 0.0001 remap x
compute perfxy all stress/atom pair
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 7.25589 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
49 25.622562 25.62 25.622562 0 0 5.1245124e-06 5.2269948e+09 5.1625583e+09 5.0651676e+09 81986588 2.3600471e+08 -39345113
50 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 5.2269948e+09 5.1625583e+09 5.0651676e+09 81986588 2.3600471e+08 -39345113
51 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 5.2269951e+09 5.1625586e+09 5.0651678e+09 81995085 2.3600472e+08 -39345103
52 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 5.2269954e+09 5.1625589e+09 5.065168e+09 82003582 2.3600473e+08 -39345092
53 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 5.2269957e+09 5.1625592e+09 5.0651681e+09 82012078 2.3600474e+08 -39345082
54 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 5.226996e+09 5.1625595e+09 5.0651683e+09 82020575 2.3600475e+08 -39345071
55 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 5.2269963e+09 5.1625598e+09 5.0651684e+09 82029071 2.3600475e+08 -39345060
56 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 5.2269965e+09 5.1625601e+09 5.0651686e+09 82037568 2.3600476e+08 -39345050
57 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 5.2269968e+09 5.1625604e+09 5.0651688e+09 82046065 2.3600477e+08 -39345039
58 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 5.2269971e+09 5.1625607e+09 5.0651689e+09 82054561 2.3600478e+08 -39345029
59 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 5.2269974e+09 5.1625611e+09 5.0651691e+09 82063058 2.3600479e+08 -39345018
Loop time of 1.99195 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 1.98385 (99.5936)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00137019 (0.0687866)
Outpt time (%) = 0.00599909 (0.301167)
Other time (%) = 0.000725985 (0.036446)
Nlocal: 1296 ave 1296 max 1296 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 8243 ave 8243 max 8243 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: 807960 ave 807960 max 807960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 807960
Ave neighs/atom = 623.426
Neighbor list builds = 0
Dangerous builds = 0

326
examples/comb/log.comb.Cu2O.elastic.10Sep10.linux.4
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@ -1,326 +0,0 @@
LAMMPS (10 Sep 2010)
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.Cu2O
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
1 by 2 by 2 processor grid
1296 atoms
mass 1 63.54
group type1 type 1
864 atoms in group type1
compute charge1 type1 property/atom q
compute q1 type1 reduce ave c_charge1
mass 2 16.00
group type2 type 2
432 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
velocity all create 1.0 277387
pair_style comb
pair_coeff * * ffield.comb Cu O
neighbor 0.5 bin
neigh_modify every 20 delay 0 check no
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
thermo_modify norm yes
thermo 1
fix 1 all nve
fix 2 all qeq/comb 1 0.0001
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
#dump_modify 1 element Cu O
run 2
Memory usage per processor = 2.74109 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.72501347 -1.4500269 25.62 25.62 25.62 16816.568
1 0.99832002 -3.8339935 -3.8341225 -0.98125918 -2.8528633 0.72501464 -1.4500293 25.62 25.62 25.62 16816.568
2 0.99477246 -3.833995 -3.8341235 -0.98125151 -2.852872 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
Loop time of 0.288729 on 4 procs for 2 steps with 1296 atoms
Pair time (%) = 0.0760593 (26.3428)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0026266 (0.909709)
Outpt time (%) = 0.000119209 (0.0412876)
Other time (%) = 0.209924 (72.7062)
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4943 ave 4943 max 4943 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: 202608 ave 202608 max 202608 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.001
minimize 1.0e-14 1.0e-20 1000 10000
Memory usage per processor = 3.84723 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
2 0.99477246 -3.8448341 -3.8449626 -0.96674173 -2.8782209 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
3 0.99477246 -3.9331288 -3.9332573 -1.0570034 -2.8762539 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
4 0.99477246 -3.9562422 -3.9563707 -1.0812226 -2.8751481 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
5 0.99477246 -3.9717849 -3.9719134 -1.0973928 -2.8745206 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
6 0.99477246 -4.005532 -4.0056605 -1.1308301 -2.8748304 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
7 0.99477246 -4.0379349 -4.0380634 -1.1629468 -2.8751166 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
8 0.99477246 -4.0450011 -4.0451296 -1.1699445 -2.8751851 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
9 0.99477246 -4.0507571 -4.0508856 -1.1756297 -2.8752559 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
10 0.99477246 -4.0508564 -4.0509849 -1.1757284 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
11 0.99477246 -4.0508626 -4.0509911 -1.1757346 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
12 0.99477246 -4.0508634 -4.0509919 -1.1757354 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
13 0.99477246 -4.0508638 -4.0509923 -1.1757358 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
14 0.99477246 -4.050864 -4.0509925 -1.1757359 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
15 0.99477246 -4.0508641 -4.0509926 -1.175736 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
16 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
17 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72501544 -1.4500309 25.62 25.62 25.62 16816.568
Loop time of 10.4712 on 4 procs for 15 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.84496260627 -4.05099260652 -4.05099260652
Force two-norm initial, final = 1.37252 563.015
Force max component initial, final = 0.0640139 27.8548
Final line search alpha, max atom move = 2.67479e-11 7.45058e-10
Iterations, force evaluations = 15 209
Pair time (%) = 10.2545 (97.9304)
Neigh time (%) = 0.0078572 (0.0750361)
Comm time (%) = 0.199412 (1.90438)
Outpt time (%) = 0.00102431 (0.00978209)
Other time (%) = 0.00842124 (0.0804226)
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4943 ave 4943 max 4943 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: 202723 ave 202756 max 202676 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Total # of neighbors = 810892
Ave neighs/atom = 625.688
Neighbor list builds = 1
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
fix 1 all nve
run 1
Memory usage per processor = 2.89911 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
17 0.99477246 -4.0508641 -4.0509926 -1.1757361 -2.8752565 0.72253831 -1.4450766 25.62 25.62 25.62 16816.568
18 7.114323 -4.0761945 -4.0771134 -1.193343 -2.8837705 0.72253678 -1.4450736 25.62 25.62 25.62 16816.568
Loop time of 0.916048 on 4 procs for 1 steps with 1296 atoms
Pair time (%) = 0.048351 (5.27821)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00105679 (0.115364)
Outpt time (%) = 6.78301e-05 (0.00740464)
Other time (%) = 0.866573 (94.599)
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4943 ave 4943 max 4943 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: 201748 ave 201757 max 201738 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 806990
Ave neighs/atom = 622.677
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
unfix 2
#undump 1
### copy lines after this to any input script for elastic calculations ###
## Elastic constants calculations: strain box, measure box stress
## strain x, measure s_x, s_y, s_z, s_yz:
## calculates C11, C12, C13 and C14
fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
run 10
Memory usage per processor = 3.13614 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
18 25.62 25.62 25.62 0 0 0 1.0892038e+10 1.0740398e+10 1.0875654e+10 -4.1657231e+08 -3.2597027e+08 -5.6535359e+08
19 25.620256 25.62 25.62 0 0 0 1.0892038e+10 1.0740398e+10 1.0875654e+10 -4.1657231e+08 -3.2597027e+08 -5.6535359e+08
20 25.620512 25.62 25.62 0 0 0 1.0899141e+10 1.0744214e+10 1.0879445e+10 -4.1596453e+08 -3.2514097e+08 -5.6536201e+08
21 25.620769 25.62 25.62 0 0 0 1.0905142e+10 1.0749333e+10 1.0876328e+10 -4.1838332e+08 -3.2385645e+08 -5.647438e+08
22 25.621025 25.62 25.62 0 0 0 1.0912257e+10 1.0753166e+10 1.0880115e+10 -4.1779994e+08 -3.2302553e+08 -5.6475211e+08
23 25.621281 25.62 25.62 0 0 0 1.091957e+10 1.0751071e+10 1.0883695e+10 -4.1797662e+08 -3.1957194e+08 -5.6487162e+08
24 25.621537 25.62 25.62 0 0 0 1.0926732e+10 1.0754906e+10 1.088753e+10 -4.1740156e+08 -3.1875177e+08 -5.6487997e+08
25 25.621793 25.62 25.62 0 0 0 1.0933913e+10 1.0758761e+10 1.089136e+10 -4.1685111e+08 -3.1793127e+08 -5.6488831e+08
26 25.62205 25.62 25.62 0 0 0 1.0941091e+10 1.076262e+10 1.0895187e+10 -4.1629369e+08 -3.1711048e+08 -5.648966e+08
27 25.622306 25.62 25.62 0 0 0 1.0951052e+10 1.0766438e+10 1.0901765e+10 -4.1436443e+08 -3.1384011e+08 -5.6331163e+08
28 25.622562 25.62 25.62 0 0 0 1.0958258e+10 1.0770313e+10 1.0905604e+10 -4.1378011e+08 -3.1299797e+08 -5.6331987e+08
Loop time of 0.533324 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.514122 (96.3996)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0099259 (1.86114)
Outpt time (%) = 0.00880551 (1.65106)
Other time (%) = 0.000470638 (0.0882462)
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4943 ave 4943 max 4943 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: 201742 ave 201753 max 201731 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Total # of neighbors = 806966
Ave neighs/atom = 622.659
Neighbor list builds = 0
Dangerous builds = 0
## strain z, measure s_z: calculates C33
fix 2 all deform 1 z scale 1.0001 remap x
compute perfz all stress/atom pair
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 3.6102 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
28 25.622562 25.62 25.62 0 0 0 1.0969108e+10 1.0776351e+10 1.0909416e+10 -4.1061488e+08 -3.1371645e+08 -5.6178712e+08
29 25.622562 25.62 25.620256 0 0 0 1.0969108e+10 1.0776351e+10 1.0909416e+10 -4.1061488e+08 -3.1371645e+08 -5.6178712e+08
30 25.622562 25.62 25.620512 0 0 0 1.097294e+10 1.0778748e+10 1.0915128e+10 -4.1060482e+08 -3.1282771e+08 -5.6130347e+08
31 25.622562 25.62 25.620769 0 0 0 1.0976638e+10 1.0781014e+10 1.0920933e+10 -4.1046071e+08 -3.1184877e+08 -5.609166e+08
32 25.622562 25.62 25.621025 0 0 0 1.0980462e+10 1.0783445e+10 1.092667e+10 -4.1045087e+08 -3.109589e+08 -5.6047379e+08
33 25.622562 25.62 25.621281 0 0 0 1.0984282e+10 1.0785872e+10 1.0932398e+10 -4.1044094e+08 -3.1006866e+08 -5.6003051e+08
34 25.622562 25.62 25.621537 0 0 0 1.0988097e+10 1.0788295e+10 1.0938118e+10 -4.1043093e+08 -3.0917807e+08 -5.5958676e+08
35 25.622562 25.62 25.621793 0 0 0 1.0989958e+10 1.0791836e+10 1.0946731e+10 -4.0903817e+08 -3.0956218e+08 -5.564663e+08
36 25.622562 25.62 25.62205 0 0 0 1.0993763e+10 1.0794313e+10 1.0952493e+10 -4.0902768e+08 -3.0867043e+08 -5.5595977e+08
37 25.622562 25.62 25.622306 0 0 0 1.0997796e+10 1.0800514e+10 1.0960626e+10 -4.1062706e+08 -3.0616288e+08 -5.5285248e+08
38 25.622562 25.62 25.622562 0 0 0 1.100159e+10 1.0803004e+10 1.0966391e+10 -4.106164e+08 -3.0527032e+08 -5.5232327e+08
Loop time of 0.534888 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.514322 (96.1551)
Neigh time (%) = 0 (0)
Comm time (%) = 0.010804 (2.01986)
Outpt time (%) = 0.00927335 (1.7337)
Other time (%) = 0.00048846 (0.0913201)
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4943 ave 4943 max 4943 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: 201720 ave 201727 max 201712 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 806880
Ave neighs/atom = 622.593
Neighbor list builds = 0
Dangerous builds = 0
## strain yz, measure s_yz: calculates C44
fix 2 all deform 1 yz erate 0.0001 remap x
compute perfyz all stress/atom pair
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 4.08426 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
38 25.622562 25.62 25.622562 0 0 0 1.1005379e+10 1.0805491e+10 1.0972147e+10 -4.1060564e+08 -3.0437741e+08 -5.5179361e+08
39 25.622562 25.62 25.622562 0 0 5.1245124e-07 1.1005379e+10 1.0805491e+10 1.0972147e+10 -4.1060564e+08 -3.0437741e+08 -5.5179361e+08
40 25.622562 25.62 25.622562 0 0 1.0249025e-06 1.1005379e+10 1.0805492e+10 1.0972148e+10 -4.1060571e+08 -3.0437748e+08 -5.5178965e+08
41 25.622562 25.62 25.622562 0 0 1.5373537e-06 1.1005379e+10 1.0805493e+10 1.0972149e+10 -4.1060578e+08 -3.0437754e+08 -5.517857e+08
42 25.622562 25.62 25.622562 0 0 2.049805e-06 1.1005379e+10 1.0805494e+10 1.097215e+10 -4.1060584e+08 -3.0437761e+08 -5.5178174e+08
43 25.622562 25.62 25.622562 0 0 2.5622562e-06 1.1005379e+10 1.0805495e+10 1.0972151e+10 -4.1060591e+08 -3.0437767e+08 -5.5177778e+08
44 25.622562 25.62 25.622562 0 0 3.0747074e-06 1.1005379e+10 1.0805496e+10 1.0972152e+10 -4.1060598e+08 -3.0437774e+08 -5.5177383e+08
45 25.622562 25.62 25.622562 0 0 3.5871587e-06 1.1005379e+10 1.0805497e+10 1.0972153e+10 -4.1060605e+08 -3.043778e+08 -5.5176987e+08
46 25.622562 25.62 25.622562 0 0 4.0996099e-06 1.1005379e+10 1.0805499e+10 1.0972155e+10 -4.1060611e+08 -3.0437787e+08 -5.5176591e+08
47 25.622562 25.62 25.622562 0 0 4.6120612e-06 1.1005379e+10 1.08055e+10 1.0972156e+10 -4.1060618e+08 -3.0437793e+08 -5.5176196e+08
48 25.622562 25.62 25.622562 0 0 5.1245124e-06 1.1005379e+10 1.0805501e+10 1.0972157e+10 -4.1060625e+08 -3.04378e+08 -5.51758e+08
Loop time of 0.533103 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.513711 (96.3624)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0100555 (1.88622)
Outpt time (%) = 0.00887442 (1.66467)
Other time (%) = 0.000462472 (0.086751)
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4943 ave 4943 max 4943 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: 201700 ave 201709 max 201693 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 806800
Ave neighs/atom = 622.531
Neighbor list builds = 0
Dangerous builds = 0
## strain xy, measure s_xy: calculates C66
fix 2 all deform 1 xy erate 0.0001 remap x
compute perfxy all stress/atom pair
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 4.55832 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
48 25.622562 25.62 25.622562 0 0 5.1245124e-06 1.1005379e+10 1.0805502e+10 1.0972158e+10 -4.1060631e+08 -3.0437806e+08 -5.5175405e+08
49 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 1.1005379e+10 1.0805502e+10 1.0972158e+10 -4.1060631e+08 -3.0437806e+08 -5.5175405e+08
50 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 1.100538e+10 1.0805503e+10 1.0972158e+10 -4.1059958e+08 -3.0437804e+08 -5.517541e+08
51 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 1.1005381e+10 1.0805504e+10 1.0972158e+10 -4.1059285e+08 -3.0437801e+08 -5.5175416e+08
52 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 1.1005383e+10 1.0805505e+10 1.0972158e+10 -4.1058612e+08 -3.0437798e+08 -5.5175422e+08
53 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 1.1005384e+10 1.0805507e+10 1.0972158e+10 -4.1057939e+08 -3.0437796e+08 -5.5175428e+08
54 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 1.1005385e+10 1.0805508e+10 1.0972158e+10 -4.1057266e+08 -3.0437793e+08 -5.5175434e+08
55 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 1.1005386e+10 1.0805509e+10 1.0972158e+10 -4.1056593e+08 -3.0437791e+08 -5.517544e+08
56 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 1.1005387e+10 1.080551e+10 1.0972158e+10 -4.1055919e+08 -3.0437788e+08 -5.5175446e+08
57 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 1.1005389e+10 1.0805512e+10 1.0972158e+10 -4.1055246e+08 -3.0437786e+08 -5.5175452e+08
58 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 1.100539e+10 1.0805513e+10 1.0972158e+10 -4.1054573e+08 -3.0437783e+08 -5.5175458e+08
Loop time of 0.543851 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.518498 (95.3382)
Neigh time (%) = 0 (0)
Comm time (%) = 0.014644 (2.69264)
Outpt time (%) = 0.01017 (1.87001)
Other time (%) = 0.000539184 (0.0991418)
Nlocal: 324 ave 324 max 324 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 4943 ave 4943 max 4943 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: 201700 ave 201709 max 201693 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 806800
Ave neighs/atom = 622.531
Neighbor list builds = 0
Dangerous builds = 0

69
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LAMMPS (10 Sep 2010)
# Pure Si crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice diamond 5.43
Lattice spacing in x,y,z = 5.43 5.43 5.43
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
pair_style comb
pair_coeff * * ffield.comb Si
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Si
fix 1 all nve
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
run 10
Memory usage per processor = 2.79613 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
1 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0
2 10.091376 -4.6284152 -4.6297171 -4.6297171 0 1140.8972 10246.592 21.72 21.72 21.72 0
3 10.080606 -4.6284152 -4.6297157 -4.6297157 0 1141.0373 10246.592 21.72 21.72 21.72 0
4 10.065546 -4.6284152 -4.6297137 -4.6297137 0 1141.233 10246.592 21.72 21.72 21.72 0
5 10.046214 -4.6284152 -4.6297113 -4.6297113 0 1141.4842 10246.592 21.72 21.72 21.72 0
6 10.022634 -4.6284152 -4.6297082 -4.6297082 0 1141.7906 10246.592 21.72 21.72 21.72 0
7 9.9948348 -4.6284152 -4.6297046 -4.6297046 0 1142.1515 10246.592 21.72 21.72 21.72 0
8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0
9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0
10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0
Loop time of 0.449604 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.448338 (99.7185)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000591993 (0.13167)
Outpt time (%) = 0.000294924 (0.0655963)
Other time (%) = 0.000378847 (0.0842624)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

69
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LAMMPS (10 Sep 2010)
# Pure Si crystal, structure created by LAMMPS, qeq off
units metal
atom_style charge
dimension 3
boundary p p p
lattice diamond 5.43
Lattice spacing in x,y,z = 5.43 5.43 5.43
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
1 by 2 by 2 processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
pair_style comb
pair_coeff * * ffield.comb Si
neighbor 0.5 bin
neigh_modify every 1 delay 1 check yes
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 append yes element Si
fix 1 all nve
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
thermo_modify norm yes
velocity all create 10.1 2398378
thermo 1
run 10
Memory usage per processor = 1.94715 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0
2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0
3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0
4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0
5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0
6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0
7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0
8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0
9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0
10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0
Loop time of 0.115614 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.110878 (95.9038)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00417262 (3.6091)
Outpt time (%) = 0.000346124 (0.299379)
Other time (%) = 0.000217021 (0.187711)
Nlocal: 128 ave 128 max 128 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3073 ave 3073 max 3073 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: 53248 ave 53248 max 53248 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

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LAMMPS (10 Sep 2010)
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
units metal
atom_style charge
dimension 3
boundary p p p
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
change_box triclinic
velocity all create 1.0 277387
pair_style comb
pair_coeff * * ffield.comb Si
neighbor 0.5 bin
neigh_modify every 20 delay 0 check no
fix 1 all box/relax aniso 0.0 vmax 0.001
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
thermo_modify norm yes
thermo 1
minimize 1.0e-14 1.0e-20 1000 10000
Memory usage per processor = 3.48277 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
0 1 -4.6295947 -4.6297237 -4.6297237 0
1 1 -4.6295947 -4.6297237 -4.6297237 0
Loop time of 0.134912 on 1 procs for 1 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-4.62972371535 -4.62972371535 -4.62972371535
Force two-norm initial, final = 8.18751e-13 8.09492e-13
Force max component initial, final = 6.66134e-14 6.32272e-14
Final line search alpha, max atom move = 0.5 3.16136e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.134555 (99.7354)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000179768 (0.133248)
Outpt time (%) = 0 (0)
Other time (%) = 0.000177145 (0.131304)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
run 1
Memory usage per processor = 2.56725 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
1 1 -4.6295947 -4.6297237 -4.6297237 0
2 1 -4.6295947 -4.6297237 -4.6297237 0
Loop time of 0.0448859 on 1 procs for 1 steps with 512 atoms
Pair time (%) = 0.0447719 (99.7461)
Neigh time (%) = 0 (0)
Comm time (%) = 7.10487e-05 (0.158288)
Outpt time (%) = 2.5034e-05 (0.0557724)
Other time (%) = 1.78814e-05 (0.0398375)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
### copy lines after this to any input script for elastic calculations ###
## Elastic constants calculations: strain box, measure box stress
## strain x, measure s_x, s_y, s_z, s_yz:
## calculates C11, C12, C13 and C14
fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
run 10
Memory usage per processor = 3.02501 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
2 21.724 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.380202e-06 -2.066638e-07 -4.8449707e-07
3 21.724217 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.1348203e-06 -5.9482548e-07 -2.0027504e-07
4 21.724434 21.724 21.724 0 0 0 -5279693.4 -5348513.8 -5348513.8 -9.1963318e-07 -8.9426342e-07 1.0008675e-06
5 21.724652 21.724 21.724 0 0 0 -5133403.6 -5271047.4 -5271047.4 -3.7786702e-07 2.9356799e-07 4.8840963e-06
6 21.724869 21.724 21.724 0 0 0 -4987114.6 -5193584.5 -5193584.5 3.1844488e-07 8.8839718e-07 -3.7942567e-06
7 21.725086 21.724 21.724 0 0 0 -4840826.3 -5116125.1 -5116125.1 3.8943201e-06 4.5897093e-06 3.76298e-06
8 21.725303 21.724 21.724 0 0 0 -4694538.7 -5038669.3 -5038669.3 -5.7317262e-08 1.8387327e-07 5.6529043e-06
9 21.725521 21.724 21.724 0 0 0 -4548251.8 -4961217.1 -4961217.1 -5.9761593e-07 -1.0505879e-07 6.5854484e-06
10 21.725738 21.724 21.724 0 0 0 -4401965.7 -4883768.3 -4883768.3 6.3468853e-08 -2.5671404e-07 5.5647142e-06
11 21.725955 21.724 21.724 0 0 0 -4255680.2 -4806323.1 -4806323.1 7.702644e-07 4.5108578e-07 1.1098137e-06
12 21.726172 21.724 21.724 0 0 0 -4109395.5 -4728881.5 -4728881.5 1.6000621e-06 2.1581596e-06 2.9595563e-06
Loop time of 0.482692 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.478878 (99.2099)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00067544 (0.139932)
Outpt time (%) = 0.00287127 (0.594846)
Other time (%) = 0.000267267 (0.0553701)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
## strain z, measure s_z: calculates C33
fix 2 all deform 1 z scale 1.0001 remap x
compute perfz all stress/atom pair
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 3.48277 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
12 21.726172 21.724 21.724 0 0 0 -3963111.5 -4651443.4 -4651443.4 -1.1992341e-06 3.1115561e-07 -6.2071033e-07
13 21.726172 21.724 21.724217 0 0 0 -3963111.5 -4651443.4 -4651443.4 -7.4920817e-07 -5.2639829e-07 -9.6535506e-08
14 21.726172 21.724 21.724434 0 0 0 -3885669.2 -4573998.1 -4505180.6 1.3124419e-06 6.9877995e-06 1.1820171e-06
15 21.726172 21.724 21.724652 0 0 0 -3808230.4 -4496556.3 -4358918.6 4.0593903e-06 1.679829e-07 -1.5052609e-06
16 21.726172 21.724 21.724869 0 0 0 -3730795.2 -4419118.1 -4212657.2 3.4907165e-06 -1.5391206e-07 1.8415751e-06
17 21.726172 21.724 21.725086 0 0 0 -3653363.5 -4341683.4 -4066396.6 3.2547289e-06 -1.3956811e-06 7.3668746e-06
18 21.726172 21.724 21.725303 0 0 0 -3575935.4 -4264252.2 -3920136.7 5.1108676e-06 5.5504025e-07 -8.691716e-07
19 21.726172 21.724 21.725521 0 0 0 -3498510.8 -4186824.6 -3773877.5 6.5670752e-06 6.3950604e-08 -2.7129998e-07
20 21.726172 21.724 21.725738 0 0 0 -3421089.8 -4109400.5 -3627619 4.8166808e-06 -3.4000139e-07 -1.7942263e-07
21 21.726172 21.724 21.725955 0 0 0 -3343672.2 -4031980 -3481361.3 1.440495e-06 -7.222857e-07 1.7922326e-06
22 21.726172 21.724 21.726172 0 0 0 -3266258.3 -3954563 -3335104.2 3.5663662e-06 8.9750227e-08 -2.802976e-07
Loop time of 0.48296 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.479141 (99.2092)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000696898 (0.144297)
Outpt time (%) = 0.00285316 (0.590764)
Other time (%) = 0.000269175 (0.0557343)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
## strain yz, measure s_yz: calculates C44
fix 2 all deform 1 yz erate 0.0001 remap x
compute perfyz all stress/atom pair
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 3.94054 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
22 21.726172 21.724 21.726172 0 0 0 -3188847.9 -3877149.6 -3188847.9 -9.4877171e-07 7.0546888e-07 -1.7213411e-06
23 21.726172 21.724 21.726172 0 0 4.3452345e-07 -3188847.9 -3877149.6 -3188847.9 -4.233295e-07 -2.0540384e-07 -1.0348643e-06
24 21.726172 21.724 21.726172 0 0 8.690469e-07 -3188847.9 -3877149.6 -3188847.9 -1.6996549e-07 3.9421321e-07 243.90183
25 21.726172 21.724 21.726172 0 0 1.3035703e-06 -3188847.9 -3877149.6 -3188847.9 -3.4362564e-07 -1.2335162e-06 487.80369
26 21.726172 21.724 21.726172 0 0 1.7380938e-06 -3188847.9 -3877149.6 -3188847.9 -4.6733932e-07 -3.1773633e-06 731.70558
27 21.726172 21.724 21.726172 0 0 2.1726172e-06 -3188847.9 -3877149.6 -3188847.9 -1.1910592e-06 -4.4707687e-06 975.60737
28 21.726172 21.724 21.726172 0 0 2.6071407e-06 -3188847.9 -3877149.6 -3188847.9 2.679129e-07 -7.2301388e-06 1219.5092
29 21.726172 21.724 21.726172 0 0 3.0416641e-06 -3188847.9 -3877149.6 -3188847.9 -2.1827401e-07 -9.2589298e-06 1463.4111
30 21.726172 21.724 21.726172 0 0 3.4761876e-06 -3188847.9 -3877149.6 -3188847.9 3.4789099e-07 -1.0644342e-05 1707.313
31 21.726172 21.724 21.726172 0 0 3.910711e-06 -3188847.9 -3877149.6 -3188847.9 4.1744102e-07 -1.09133e-05 1951.2148
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -5.7681169e-07 -1.1522319e-05 2195.1167
Loop time of 0.482803 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.478986 (99.2093)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000669241 (0.138616)
Outpt time (%) = 0.00287104 (0.59466)
Other time (%) = 0.000277042 (0.0573821)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
## strain xy, measure s_xy: calculates C66
fix 2 all deform 1 xy erate 0.0001 remap x
compute perfxy all stress/atom pair
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 4.3983 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -2.2027883e-07 -1.079045e-05 2439.0185
33 21.726172 21.724 21.726172 4.3448e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2.6975467e-07 -1.1654356e-05 2439.0185
34 21.726172 21.724 21.726172 8.6896e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 243.88806 -0.00014402511 2439.0185
35 21.726172 21.724 21.726172 1.30344e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 487.77617 -0.0002741008 2439.0185
36 21.726172 21.724 21.726172 1.73792e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 731.66428 -0.00040331247 2439.0185
37 21.726172 21.724 21.726172 2.1724e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 975.55235 -0.00053587271 2439.0185
38 21.726172 21.724 21.726172 2.60688e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1219.4404 -0.00066670275 2439.0185
39 21.726172 21.724 21.726172 3.04136e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1463.3285 -0.00079696067 2439.0185
40 21.726172 21.724 21.726172 3.47584e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1707.2166 -0.00092789172 2439.0185
41 21.726172 21.724 21.726172 3.91032e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1951.1047 -0.0010584579 2439.0185
42 21.726172 21.724 21.726172 4.3448e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2194.9928 -0.0011875106 2439.0185
Loop time of 0.483697 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.479887 (99.2124)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000681639 (0.140923)
Outpt time (%) = 0.00286698 (0.592723)
Other time (%) = 0.000261068 (0.0539735)
Nlocal: 512 ave 512 max 512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 4861 ave 4861 max 4861 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: 212992 ave 212992 max 212992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0

268
examples/comb/log.comb.Si.elastic.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
units metal
atom_style charge
dimension 3
boundary p p p
lattice diamond 5.431
Lattice spacing in x,y,z = 5.431 5.431 5.431
region box block 0 4 0 4 0 4
create_box 1 box
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 2 by 2 processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
change_box triclinic
velocity all create 1.0 277387
pair_style comb
pair_coeff * * ffield.comb Si
neighbor 0.5 bin
neigh_modify every 20 delay 0 check no
fix 1 all box/relax aniso 0.0 vmax 0.001
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
thermo_modify norm yes
thermo 1
minimize 1.0e-14 1.0e-20 1000 10000
Memory usage per processor = 2.6376 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
0 1 -4.6295947 -4.6297237 -4.6297237 0
1 1 -4.6295947 -4.6297237 -4.6297237 0
Loop time of 0.0436795 on 4 procs for 1 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-4.62972371535 -4.62972371535 -4.62972371535
Force two-norm initial, final = 8.16967e-13 8.11159e-13
Force max component initial, final = 6.14925e-14 6.30607e-14
Final line search alpha, max atom move = 0.5 3.15303e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0337482 (77.2633)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00979495 (22.4246)
Outpt time (%) = 0 (0)
Other time (%) = 0.000136316 (0.312082)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 68224 max 41600 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
run 1
Memory usage per processor = 1.72207 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
1 1 -4.6295947 -4.6297237 -4.6297237 0
2 1 -4.6295947 -4.6297237 -4.6297237 0
Loop time of 0.0145433 on 4 procs for 1 steps with 512 atoms
Pair time (%) = 0.0112373 (77.2677)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00325888 (22.4082)
Outpt time (%) = 2.52128e-05 (0.173363)
Other time (%) = 2.19345e-05 (0.150822)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 68224 max 41600 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
### copy lines after this to any input script for elastic calculations ###
## Elastic constants calculations: strain box, measure box stress
## strain x, measure s_x, s_y, s_z, s_yz:
## calculates C11, C12, C13 and C14
fix 2 all deform 1 x scale 1.0001 remap x
compute perfx all stress/atom pair
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
run 10
Memory usage per processor = 2.17984 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
2 21.724 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.332379e-06 -6.671882e-08 -6.0051014e-07
3 21.724217 21.724 21.724 0 0 0 -5425983.8 -5425983.8 -5425983.8 -1.1623431e-06 -6.4758463e-07 -2.3883366e-07
4 21.724434 21.724 21.724 0 0 0 -5279693.4 -5348513.8 -5348513.8 -9.0768575e-07 -8.8831565e-07 1.0421907e-06
5 21.724652 21.724 21.724 0 0 0 -5133403.6 -5271047.4 -5271047.4 -3.7027388e-07 2.6846506e-07 4.8937609e-06
6 21.724869 21.724 21.724 0 0 0 -4987114.6 -5193584.5 -5193584.5 3.4768346e-07 9.0648137e-07 -3.7514068e-06
7 21.725086 21.724 21.724 0 0 0 -4840826.3 -5116125.1 -5116125.1 3.8963657e-06 4.5892498e-06 3.7993077e-06
8 21.725303 21.724 21.724 0 0 0 -4694538.7 -5038669.3 -5038669.3 -1.1258893e-07 2.0081609e-07 5.6673346e-06
9 21.725521 21.724 21.724 0 0 0 -4548251.8 -4961217.1 -4961217.1 -6.1415481e-07 6.857912e-08 6.5913332e-06
10 21.725738 21.724 21.724 0 0 0 -4401965.7 -4883768.3 -4883768.3 5.5416198e-08 -1.785036e-07 5.5965802e-06
11 21.725955 21.724 21.724 0 0 0 -4255680.2 -4806323.1 -4806323.1 7.9280664e-07 4.4952564e-07 1.1737346e-06
12 21.726172 21.724 21.724 0 0 0 -4109395.5 -4728881.5 -4728881.5 1.5578125e-06 2.1282169e-06 2.9789004e-06
Loop time of 0.159799 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.120496 (75.4049)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0347142 (21.7237)
Outpt time (%) = 0.00441128 (2.76052)
Other time (%) = 0.000177264 (0.110929)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 68224 max 41600 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
## strain z, measure s_z: calculates C33
fix 2 all deform 1 z scale 1.0001 remap x
compute perfz all stress/atom pair
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
run 10
Memory usage per processor = 2.6376 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
12 21.726172 21.724 21.724 0 0 0 -3963111.5 -4651443.4 -4651443.4 -1.1246109e-06 4.2275881e-07 -6.9598209e-07
13 21.726172 21.724 21.724217 0 0 0 -3963111.5 -4651443.4 -4651443.4 -7.273515e-07 -5.6461227e-07 -1.0771213e-07
14 21.726172 21.724 21.724434 0 0 0 -3885669.2 -4573998.1 -4505180.6 1.4552552e-06 6.999406e-06 1.1512072e-06
15 21.726172 21.724 21.724652 0 0 0 -3808230.4 -4496556.3 -4358918.6 3.9394009e-06 2.8360316e-08 -1.4014287e-06
16 21.726172 21.724 21.724869 0 0 0 -3730795.2 -4419118.1 -4212657.2 3.4260803e-06 -1.4552959e-07 1.9103098e-06
17 21.726172 21.724 21.725086 0 0 0 -3653363.5 -4341683.4 -4066396.6 3.3460615e-06 -1.3009947e-06 7.3486199e-06
18 21.726172 21.724 21.725303 0 0 0 -3575935.4 -4264252.2 -3920136.7 4.902677e-06 4.1172301e-07 -7.7722014e-07
19 21.726172 21.724 21.725521 0 0 0 -3498510.8 -4186824.6 -3773877.5 6.4925779e-06 -3.3389056e-08 -2.5881892e-07
20 21.726172 21.724 21.725738 0 0 0 -3421089.8 -4109400.5 -3627619 4.8608907e-06 -3.1734797e-07 -1.8167204e-07
21 21.726172 21.724 21.725955 0 0 0 -3343672.2 -4031980 -3481361.3 1.5631896e-06 -5.8757698e-07 1.7807151e-06
22 21.726172 21.724 21.726172 0 0 0 -3266258.3 -3954563 -3335104.2 3.4313277e-06 -1.0676345e-08 -2.2039e-07
Loop time of 0.160624 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.120681 (75.1326)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0351334 (21.8731)
Outpt time (%) = 0.00463378 (2.88487)
Other time (%) = 0.000175834 (0.109469)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 68224 max 41600 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
## strain yz, measure s_yz: calculates C44
fix 2 all deform 1 yz erate 0.0001 remap x
compute perfyz all stress/atom pair
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
run 10
Memory usage per processor = 3.09536 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
22 21.726172 21.724 21.726172 0 0 0 -3188847.9 -3877149.6 -3188847.9 -9.1027609e-07 9.2068932e-07 -1.7329254e-06
23 21.726172 21.724 21.726172 0 0 4.3452345e-07 -3188847.9 -3877149.6 -3188847.9 -4.3640719e-07 -2.2362144e-07 -9.5016137e-07
24 21.726172 21.724 21.726172 0 0 8.690469e-07 -3188847.9 -3877149.6 -3188847.9 -9.5857349e-08 5.5375434e-07 243.90183
25 21.726172 21.724 21.726172 0 0 1.3035703e-06 -3188847.9 -3877149.6 -3188847.9 -2.2957663e-07 -9.2493244e-07 487.80369
26 21.726172 21.724 21.726172 0 0 1.7380938e-06 -3188847.9 -3877149.6 -3188847.9 -4.7935345e-07 -3.0922009e-06 731.70558
27 21.726172 21.724 21.726172 0 0 2.1726172e-06 -3188847.9 -3877149.6 -3188847.9 -1.0495281e-06 -4.1545584e-06 975.60737
28 21.726172 21.724 21.726172 0 0 2.6071407e-06 -3188847.9 -3877149.6 -3188847.9 2.9710701e-07 -7.0667696e-06 1219.5092
29 21.726172 21.724 21.726172 0 0 3.0416641e-06 -3188847.9 -3877149.6 -3188847.9 -1.5391576e-07 -9.2739196e-06 1463.4111
30 21.726172 21.724 21.726172 0 0 3.4761876e-06 -3188847.9 -3877149.6 -3188847.9 6.3396219e-07 -1.0343881e-05 1707.313
31 21.726172 21.724 21.726172 0 0 3.910711e-06 -3188847.9 -3877149.6 -3188847.9 4.9402091e-07 -1.0717572e-05 1951.2148
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -4.5749307e-07 -1.1380751e-05 2195.1167
Loop time of 0.159683 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.120458 (75.4361)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0346801 (21.7181)
Outpt time (%) = 0.00436461 (2.7333)
Other time (%) = 0.000179589 (0.112466)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 68224 max 41600 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0
## strain xy, measure s_xy: calculates C66
fix 2 all deform 1 xy erate 0.0001 remap x
compute perfxy all stress/atom pair
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
run 10
Memory usage per processor = 3.55313 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
32 21.726172 21.724 21.726172 0 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 -2.8896171e-07 -1.0871514e-05 2439.0185
33 21.726172 21.724 21.726172 4.3448e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 3.6533779e-07 -1.1673359e-05 2439.0185
34 21.726172 21.724 21.726172 8.6896e-07 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 243.88806 -0.00014357399 2439.0185
35 21.726172 21.724 21.726172 1.30344e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 487.77617 -0.00027369452 2439.0185
36 21.726172 21.724 21.726172 1.73792e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 731.66429 -0.00040280458 2439.0185
37 21.726172 21.724 21.726172 2.1724e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 975.55235 -0.00053546856 2439.0185
38 21.726172 21.724 21.726172 2.60688e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1219.4404 -0.00066628001 2439.0185
39 21.726172 21.724 21.726172 3.04136e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1463.3285 -0.00079653206 2439.0185
40 21.726172 21.724 21.726172 3.47584e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1707.2166 -0.0009274285 2439.0185
41 21.726172 21.724 21.726172 3.91032e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 1951.1047 -0.0010581642 2439.0185
42 21.726172 21.724 21.726172 4.3448e-06 0 4.3452345e-06 -3188847.9 -3877149.6 -3188847.9 2194.9928 -0.0011869943 2439.0185
Loop time of 0.159736 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.12067 (75.5431)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0345634 (21.6378)
Outpt time (%) = 0.00432831 (2.70967)
Other time (%) = 0.000174701 (0.109369)
Nlocal: 128 ave 164 max 100 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Nghost: 3073 ave 3101 max 3037 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 68224 max 41600 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0