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LAMMPS (18 Feb 2013)
# 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 MPI 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
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
#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
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Cu
run 10
Memory usage per processor = 3.72504 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 0.181534 on 1 procs for 10 steps with 256 atoms
Pair time (%) = 0.180967 (99.6874)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000329018 (0.181243)
Outpt time (%) = 0.000129938 (0.0715778)
Other time (%) = 0.00010848 (0.0597576)
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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LAMMPS (18 Feb 2013)
# 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 MPI 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
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
#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
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Cu
run 10
Memory usage per processor = 3.21798 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 0.0491828 on 4 procs for 10 steps with 256 atoms
Pair time (%) = 0.046394 (94.3298)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00239462 (4.86881)
Outpt time (%) = 0.000263989 (0.536751)
Other time (%) = 0.000130177 (0.264679)
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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LAMMPS (18 Feb 2013)
# 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 MPI 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 = 6.58849 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 0.7228352 -1.4456704 25.62 25.62 25.62 16816.568
1 0.99939067 -3.8453114 -3.8454405 -0.98378996 -2.8616505 0.72283606 -1.4456721 25.62 25.62 25.62 16816.568
2 0.9975671 -3.8453114 -3.8454402 -0.98378316 -2.8616571 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568
Loop time of 0.303714 on 1 procs for 2 steps with 1296 atoms
Pair time (%) = 0.10212 (33.6237)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000129938 (0.042783)
Outpt time (%) = 5.00679e-05 (0.0164852)
Other time (%) = 0.201414 (66.317)
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
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 8.03809 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
2 0.9975671 -3.8453114 -3.8454402 -0.98377395 -2.8616663 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568
3 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169
4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169
Loop time of 0.777246 on 1 procs for 2 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.84544021729 -3.84546110694 -3.84546110694
Force two-norm initial, final = 14.2445 25.7657
Force max component initial, final = 8.22308 14.8753
Final line search alpha, max atom move = 1.64125e-08 2.44141e-07
Iterations, force evaluations = 2 14
Pair time (%) = 0.77299 (99.4524)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000989199 (0.12727)
Outpt time (%) = 2.40803e-05 (0.00309815)
Other time (%) = 0.00324297 (0.417238)
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
min_modify dmax 0.2 line quadratic
unfix 1
fix 1 all nve
run 1
Memory usage per processor = 6.91773 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169
5 0.99455526 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169
Loop time of 0.169949 on 1 procs for 1 steps with 1296 atoms
Pair time (%) = 0.0514941 (30.2997)
Neigh time (%) = 0 (0)
Comm time (%) = 6.67572e-05 (0.0392807)
Outpt time (%) = 2.5034e-05 (0.0147303)
Other time (%) = 0.118363 (69.6462)
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
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]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
run 10
Memory usage per processor = 7.17628 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
5 25.59438 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82
6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82
7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.822 -66760.719 -48482.06
8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.68 -66759.384 -48477.299
9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.538 -66758.05 -48472.539
10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.397 -66756.716 -48467.778
11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.256 -66755.382 -48463.018
12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.116 -66754.048 -48458.258
13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.976 -66752.714 -48453.499
14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.836 -66751.379 -48448.74
15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.697 -66750.045 -48443.981
Loop time of 0.644403 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 0.64049 (99.3928)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000681877 (0.105815)
Outpt time (%) = 0.00294185 (0.456523)
Other time (%) = 0.000288963 (0.044842)
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
## 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 = 7.69337 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
15 25.59694 25.59438 25.59438 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223
16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223
17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.958 -66747.376 -48438.253
18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.359 -66746.041 -48437.283
19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.76 -66744.706 -48436.313
20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.162 -66743.371 -48435.343
21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.563 -66742.035 -48434.374
22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.964 -66740.7 -48433.404
23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.366 -66739.366 -48432.435
24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.768 -66738.031 -48431.466
25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.17 -66736.696 -48430.497
Loop time of 0.64448 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 0.640578 (99.3945)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000667572 (0.103583)
Outpt time (%) = 0.00293732 (0.455765)
Other time (%) = 0.000297308 (0.0461315)
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
## 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 = 8.21046 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
25 25.59694 25.59438 25.59694 0 0 0 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528
26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528
27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.566 -66735.355 -48165.06
28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.561 -66735.349 -47900.593
29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.555 -66735.343 -47636.125
30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.549 -66735.337 -47371.657
31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.544 -66735.331 -47107.19
32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.538 -66735.325 -46842.722
33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.532 -66735.319 -46578.254
34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.527 -66735.313 -46313.787
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.521 -66735.307 -46049.319
Loop time of 0.644405 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 0.640508 (99.3953)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00068593 (0.106444)
Outpt time (%) = 0.0029223 (0.453487)
Other time (%) = 0.000288725 (0.0448049)
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
## 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 = 8.72755 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851
36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851
37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.109 -66735.297 -45784.844
38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.703 -66735.293 -45784.837
39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.297 -66735.289 -45784.83
40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.891 -66735.285 -45784.823
41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.485 -66735.281 -45784.816
42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.079 -66735.277 -45784.809
43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.672 -66735.273 -45784.802
44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.266 -66735.269 -45784.795
45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.86 -66735.265 -45784.788
Loop time of 0.64518 on 1 procs for 10 steps with 1296 atoms
Pair time (%) = 0.641236 (99.3887)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000692606 (0.107351)
Outpt time (%) = 0.00295544 (0.458079)
Other time (%) = 0.000295639 (0.0458227)
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

315
examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.4 Normal file
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LAMMPS (18 Feb 2013)
# 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 MPI 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 = 3.94168 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 0.7228352 -1.4456704 25.62 25.62 25.62 16816.568
1 0.99939067 -3.8453114 -3.8454405 -0.98378996 -2.8616505 0.72283606 -1.4456721 25.62 25.62 25.62 16816.568
2 0.9975671 -3.8453114 -3.8454402 -0.98378316 -2.8616571 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568
Loop time of 0.0779197 on 4 procs for 2 steps with 1296 atoms
Pair time (%) = 0.0256954 (32.9768)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00067848 (0.870742)
Outpt time (%) = 6.35386e-05 (0.0815436)
Other time (%) = 0.0514823 (66.0709)
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
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 5.27942 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
2 0.9975671 -3.8453114 -3.8454402 -0.98377395 -2.8616663 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568
3 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169
4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169
Loop time of 0.202277 on 4 procs for 2 steps with 1296 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-3.84544021729 -3.84546110694 -3.84546110694
Force two-norm initial, final = 14.2445 25.7657
Force max component initial, final = 8.22308 14.8753
Final line search alpha, max atom move = 1.64125e-08 2.44141e-07
Iterations, force evaluations = 2 14
Pair time (%) = 0.194534 (96.1723)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00576496 (2.85004)
Outpt time (%) = 3.05772e-05 (0.0151165)
Other time (%) = 0.00194705 (0.962565)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0
min_modify dmax 0.2 line quadratic
unfix 1
fix 1 all nve
run 1
Memory usage per processor = 4.25229 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169
5 0.99455526 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169
Loop time of 0.0442772 on 4 procs for 1 steps with 1296 atoms
Pair time (%) = 0.013078 (29.5366)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000556648 (1.25719)
Outpt time (%) = 3.05772e-05 (0.0690585)
Other time (%) = 0.030612 (69.1372)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
run 10
Memory usage per processor = 4.48932 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
5 25.59438 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82
6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82
7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.822 -66760.719 -48482.06
8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.68 -66759.384 -48477.299
9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.538 -66758.05 -48472.539
10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.397 -66756.716 -48467.778
11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.256 -66755.382 -48463.018
12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.116 -66754.048 -48458.258
13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.976 -66752.714 -48453.499
14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.836 -66751.379 -48448.74
15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.697 -66750.045 -48443.981
Loop time of 0.166247 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.157497 (94.7364)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00575155 (3.45963)
Outpt time (%) = 0.00286341 (1.72238)
Other time (%) = 0.00013572 (0.0816372)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 4.96338 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
15 25.59694 25.59438 25.59438 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223
16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223
17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.958 -66747.376 -48438.253
18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.359 -66746.041 -48437.283
19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.76 -66744.706 -48436.313
20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.162 -66743.371 -48435.343
21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.563 -66742.035 -48434.374
22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.964 -66740.7 -48433.404
23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.366 -66739.366 -48432.435
24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.768 -66738.031 -48431.466
25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.17 -66736.696 -48430.497
Loop time of 0.16598 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.157451 (94.8617)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00552714 (3.33001)
Outpt time (%) = 0.00287336 (1.73115)
Other time (%) = 0.00012809 (0.0771722)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 5.43744 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
25 25.59694 25.59438 25.59694 0 0 0 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528
26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528
27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.566 -66735.355 -48165.06
28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.561 -66735.349 -47900.593
29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.555 -66735.343 -47636.125
30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.549 -66735.337 -47371.657
31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.544 -66735.331 -47107.19
32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.538 -66735.325 -46842.722
33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.532 -66735.319 -46578.254
34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.527 -66735.313 -46313.787
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.521 -66735.307 -46049.319
Loop time of 0.166387 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.158143 (95.0453)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00517648 (3.11111)
Outpt time (%) = 0.00292784 (1.75965)
Other time (%) = 0.000139594 (0.0838971)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
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 = 5.9115 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851
36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851
37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.109 -66735.297 -45784.844
38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.703 -66735.293 -45784.837
39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.297 -66735.289 -45784.83
40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.891 -66735.285 -45784.823
41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.485 -66735.281 -45784.816
42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.079 -66735.277 -45784.809
43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.672 -66735.273 -45784.802
44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.266 -66735.269 -45784.795
45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.86 -66735.265 -45784.788
Loop time of 0.166469 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.160847 (96.6229)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00259542 (1.5591)
Outpt time (%) = 0.00287849 (1.72914)
Other time (%) = 0.000147939 (0.0888686)
Nlocal: 324 ave 331 max 321 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 4943 ave 4946 max 4936 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 202608 ave 207074 max 200694 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 810432
Ave neighs/atom = 625.333
Neighbor list builds = 0
Dangerous builds = 0

259
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LAMMPS (18 Feb 2013)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.m-HfO2
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
1 by 1 by 1 MPI processor grid
1500 atoms
#read_data data.t-HfO2
#read_data data.c-HfO2
mass 1 178.0
group type1 type 1
500 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
1000 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
pair_style comb
pair_coeff * * ffield.comb Hf O
neighbor 0.5 bin
neigh_modify every 10 delay 10 check yes
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
thermo_modify norm yes
fix 1 all nvt temp 300.0 300.0 0.1
thermo 1
run 1
Memory usage per processor = 9.38262 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
0 0 -9.5079733 -9.5079733 5.1477526 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
Loop time of 0.121043 on 1 procs for 1 steps with 1500 atoms
Pair time (%) = 0.120863 (99.8511)
Neigh time (%) = 0 (0)
Comm time (%) = 8.4877e-05 (0.0701213)
Outpt time (%) = 3.31402e-05 (0.0273788)
Other time (%) = 6.22272e-05 (0.0514091)
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10100 ave 10100 max 10100 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: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
fix 2 all qeq/comb 1 0.003 file fq.out
run 5
Memory usage per processor = 10.508 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
2 0.44611424 -10.177672 -10.17773 2.5152099 -12.69294 -408898.04 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
3 1.1091377 -10.177676 -10.17782 2.5151362 -12.692956 -408487.56 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
4 2.0744017 -10.177683 -10.177951 2.5150272 -12.692978 -407877.44 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
5 3.3393343 -10.177692 -10.178123 2.5148832 -12.693006 -407066.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
Loop time of 0.836517 on 1 procs for 5 steps with 1500 atoms
Pair time (%) = 0.604237 (72.2325)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000416756 (0.0498204)
Outpt time (%) = 0.000157833 (0.0188679)
Other time (%) = 0.231705 (27.6988)
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10100 ave 10100 max 10100 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: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.0002
minimize 1.0e-12 1.0e-18 1000 10000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 11.9842 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
7 4.9005371 -10.179122 -10.179755 2.5134924 -12.693247 -399211.14 17620.846 25.636872 25.952767 26.483664 -4.4667689 3.3487003 -1.6743501
8 4.9005371 -10.180516 -10.181149 2.5123069 -12.693456 -392200.95 17613.885 25.631743 25.948534 26.482818 -4.4666263 3.3487003 -1.6743501
9 4.9005371 -10.181882 -10.182515 2.5111487 -12.693664 -385024.22 17606.918 25.626615 25.944298 26.481963 -4.4664821 3.3487003 -1.6743501
10 4.9005371 -10.18322 -10.183853 2.5100185 -12.693872 -377684.02 17599.945 25.621486 25.940062 26.481097 -4.4663361 3.3487003 -1.6743501
11 4.9005371 -10.184531 -10.185164 2.508917 -12.694081 -370183.53 17592.964 25.616358 25.935823 26.48022 -4.4661881 3.3487003 -1.6743501
12 4.9005371 -10.18581 -10.186443 2.5078447 -12.694287 -362524.12 17585.976 25.61123 25.931583 26.479331 -4.4660381 3.3487003 -1.6743501
13 4.9005371 -10.187061 -10.187694 2.5068022 -12.694496 -354711.13 17578.979 25.606101 25.927341 26.478428 -4.4658859 3.3487003 -1.6743501
14 4.9005371 -10.188281 -10.188914 2.5057902 -12.694704 -346745.81 17571.973 25.600973 25.923098 26.477512 -4.4657313 3.3487003 -1.6743501
15 4.9005371 -10.189469 -10.190102 2.5048092 -12.694911 -338631.19 17564.957 25.595844 25.918852 26.47658 -4.4655742 3.3487003 -1.6743501
16 4.9005371 -10.190627 -10.19126 2.5038597 -12.695119 -330371.37 17557.931 25.590716 25.914603 26.475632 -4.4654143 3.3487003 -1.6743501
17 4.9005371 -10.19175 -10.192383 2.5029424 -12.695325 -321967.67 17550.893 25.585588 25.910353 26.474666 -4.4652514 3.3487003 -1.6743501
18 4.9005371 -10.19284 -10.193473 2.5020578 -12.695531 -313424.33 17543.842 25.580459 25.906099 26.473681 -4.4650853 3.3487003 -1.6743501
19 4.9005371 -10.193897 -10.19453 2.5012064 -12.695737 -304744.97 17536.777 25.575331 25.901843 26.472676 -4.4649157 3.3487003 -1.6743501
20 4.9005371 -10.195049 -10.195682 2.5002594 -12.695942 -295752.55 17529.697 25.570202 25.897584 26.471648 -4.4647424 3.3487003 -1.6743501
21 4.9005371 -10.196037 -10.19667 2.4994765 -12.696146 -286810.19 17522.602 25.565074 25.893323 26.470598 -4.4645653 3.3487003 -1.6743501
22 4.9005371 -10.196988 -10.197621 2.4987283 -12.696349 -277740.46 17515.49 25.559946 25.889059 26.469523 -4.4643839 3.3487003 -1.6743501
23 4.9005371 -10.197903 -10.198536 2.4980153 -12.696552 -268547.09 17508.358 25.554817 25.88479 26.468418 -4.4641976 3.3487003 -1.6743501
24 4.9005371 -10.198782 -10.199415 2.497338 -12.696753 -259232.88 17501.204 25.549689 25.880518 26.467283 -4.4640061 3.3487003 -1.6743501
25 4.9005371 -10.199623 -10.200256 2.4966969 -12.696953 -249801.3 17494.027 25.54456 25.876241 26.466113 -4.4638088 3.3487003 -1.6743501
26 4.9005371 -10.200428 -10.201061 2.4960923 -12.697154 -240255.95 17486.823 25.539432 25.87196 26.464906 -4.4636052 3.3487003 -1.6743501
27 4.9005371 -10.201196 -10.201829 2.4955247 -12.697353 -230599.57 17479.589 25.534304 25.867673 26.463657 -4.4633945 3.3487003 -1.6743501
28 4.9005371 -10.201927 -10.20256 2.4949946 -12.697554 -220836.27 17472.324 25.529175 25.86338 26.462362 -4.4631762 3.3487003 -1.6743501
29 4.9005371 -10.20262 -10.203253 2.4945024 -12.697756 -210968.3 17465.022 25.524047 25.85908 26.461016 -4.4629492 3.3487003 -1.6743501
30 4.9005371 -10.203281 -10.203914 2.4940484 -12.697962 -201001.66 17457.679 25.518918 25.854774 26.459613 -4.4627126 3.3487003 -1.6743501
31 4.9005371 -10.203904 -10.204537 2.4936332 -12.69817 -190935.91 17450.29 25.51379 25.85046 26.458146 -4.4624651 3.3487003 -1.6743501
32 4.9005371 -10.204488 -10.205121 2.493257 -12.698378 -180773.29 17442.85 25.508662 25.846136 26.456606 -4.4622054 3.3487003 -1.6743501
33 4.9005371 -10.205037 -10.20567 2.4929204 -12.698591 -170517.54 17435.349 25.503533 25.841802 26.454984 -4.4619318 3.3487003 -1.6743501
34 4.9005371 -10.205549 -10.206182 2.4926237 -12.698806 -160169.44 17427.781 25.498405 25.837457 26.453266 -4.4616421 3.3487003 -1.6743501
35 4.9005371 -10.206023 -10.206656 2.4923673 -12.699023 -149728.79 17420.132 25.493276 25.833098 26.451438 -4.4613337 3.3487003 -1.6743501
36 4.9005371 -10.206456 -10.207089 2.4921518 -12.699241 -139194.99 17412.389 25.488148 25.828724 26.44948 -4.4610034 3.3487003 -1.6743501
37 4.9005371 -10.206852 -10.207486 2.4919775 -12.699463 -128568.57 17404.534 25.48302 25.824331 26.447367 -4.4606471 3.3487003 -1.6743501
38 4.9005371 -10.207211 -10.207844 2.491845 -12.699689 -117845.52 17396.543 25.477891 25.819915 26.445067 -4.4602591 3.3487003 -1.6743501
39 4.9005371 -10.20753 -10.208164 2.491755 -12.699918 -107020.01 17388.383 25.472763 25.815472 26.442534 -4.459832 3.3487003 -1.6743501
40 4.9005371 -10.207815 -10.208448 2.4917081 -12.700156 -96083.354 17380.008 25.467634 25.810993 26.439708 -4.4593554 3.3487003 -1.6743501
41 4.9005371 -10.208062 -10.208695 2.4917053 -12.700401 -85018.286 17371.351 25.462506 25.806467 26.436497 -4.4588137 3.3487003 -1.6743501
42 4.9005371 -10.208271 -10.208904 2.491748 -12.700652 -73793.674 17362.307 25.457378 25.801878 26.432756 -4.4581829 3.3487003 -1.6743501
43 4.9005371 -10.208446 -10.209079 2.4918382 -12.700917 -62360.119 17352.697 25.452249 25.797196 26.428245 -4.4574219 3.3487003 -1.6743501
44 4.9005371 -10.208582 -10.209215 2.491967 -12.701182 -51542.505 17343.008 25.447525 25.792747 26.422948 -4.4565285 3.3487003 -1.6743501
45 4.9005371 -10.208681 -10.209314 2.4920939 -12.701408 -43273.049 17334.863 25.44406 25.789315 26.417651 -4.4556351 3.3487003 -1.6743501
46 4.9005371 -10.208759 -10.209393 2.4922069 -12.701599 -36997.799 17327.922 25.441576 25.786676 26.412354 -4.4547418 3.3487003 -1.6743501
47 4.9005371 -10.208834 -10.209467 2.4923019 -12.701769 -32264.505 17321.909 25.439848 25.784649 26.407057 -4.4538484 3.3487003 -1.6743501
48 4.9005371 -10.208909 -10.209542 2.4923792 -12.701921 -28705.843 17316.601 25.438696 25.783087 26.40176 -4.452955 3.3487003 -1.6743501
49 4.9005371 -10.208986 -10.209619 2.4924408 -12.70206 -26035.132 17311.825 25.437979 25.781876 26.396463 -4.4520616 3.3487003 -1.6743501
50 4.9005371 -10.209067 -10.2097 2.4924894 -12.702189 -24030.259 17307.449 25.437586 25.780929 26.391166 -4.4511682 3.3487003 -1.6743501
51 4.9005371 -10.209153 -10.209786 2.4925278 -12.702314 -22521.401 17303.368 25.437435 25.780178 26.385869 -4.4502748 3.3487003 -1.6743501
52 4.9005371 -10.209241 -10.209874 2.4925582 -12.702432 -21377.916 17299.506 25.437463 25.779571 26.380573 -4.4493815 3.3487003 -1.6743501
53 4.9005371 -10.20933 -10.209963 2.4925827 -12.702546 -20503.155 17295.805 25.437622 25.779072 26.375276 -4.4484881 3.3487003 -1.6743501
54 4.9005371 -10.20942 -10.210053 2.4926026 -12.702655 -19825.084 17292.222 25.437876 25.77865 26.369979 -4.4475947 3.3487003 -1.6743501
55 4.9005371 -10.20951 -10.210143 2.4926193 -12.702762 -19290.332 17288.725 25.4382 25.778286 26.364682 -4.4467013 3.3487003 -1.6743501
56 4.9005371 -10.209601 -10.210234 2.4926335 -12.702867 -18859.558 17285.289 25.438575 25.777963 26.359385 -4.4458079 3.3487003 -1.6743501
57 4.9005371 -10.209691 -10.210324 2.4926461 -12.70297 -18503.909 17281.899 25.438986 25.77767 26.354088 -4.4449146 3.3487003 -1.6743501
58 4.9005371 -10.209782 -10.210415 2.4926574 -12.703072 -18202.31 17278.541 25.439423 25.777399 26.348791 -4.4440212 3.3487003 -1.6743501
59 4.9005371 -10.209872 -10.210505 2.4926678 -12.703173 -17939.44 17275.206 25.439879 25.777144 26.343494 -4.4431278 3.3487003 -1.6743501
60 4.9005371 -10.209962 -10.210595 2.4926777 -12.703272 -17704.202 17271.887 25.440348 25.776901 26.338197 -4.4422344 3.3487003 -1.6743501
61 4.9005371 -10.210051 -10.210684 2.4926871 -12.703371 -17488.592 17268.581 25.440826 25.776666 26.3329 -4.441341 3.3487003 -1.6743501
62 4.9005371 -10.21014 -10.210773 2.4926963 -12.703469 -17286.86 17265.282 25.441311 25.776436 26.327604 -4.4404476 3.3487003 -1.6743501
63 4.9005371 -10.210227 -10.21086 2.4927054 -12.703566 -17094.395 17261.99 25.441799 25.776211 26.322307 -4.4395543 3.3487003 -1.6743501
64 4.9005371 -10.210317 -10.21095 2.4927143 -12.703664 -16910.273 17258.701 25.442291 25.77599 26.31701 -4.4386609 3.3487003 -1.6743501
65 4.9005371 -10.210403 -10.211036 2.4927232 -12.703759 -16729.397 17255.416 25.442785 25.775771 26.311713 -4.4377675 3.3487003 -1.6743501
66 4.9005371 -10.210491 -10.211124 2.4927321 -12.703856 -16553.119 17252.132 25.443279 25.775553 26.306416 -4.4368741 3.3487003 -1.6743501
67 4.9005371 -10.210578 -10.211211 2.492741 -12.703952 -16378.985 17248.849 25.443775 25.775338 26.301119 -4.4359807 3.3487003 -1.6743501
68 4.9005371 -10.210665 -10.211298 2.49275 -12.704048 -16206.061 17245.568 25.44427 25.775123 26.295822 -4.4350874 3.3487003 -1.6743501
69 4.9005371 -10.210751 -10.211384 2.492759 -12.704143 -16034.089 17242.287 25.444765 25.77491 26.290525 -4.434194 3.3487003 -1.6743501
70 4.9005371 -10.210836 -10.211469 2.4927681 -12.704237 -15862.739 17239.006 25.44526 25.774697 26.285228 -4.4333006 3.3487003 -1.6743501
71 4.9005371 -10.210921 -10.211554 2.4927772 -12.704331 -15691.781 17235.726 25.445755 25.774485 26.279931 -4.4324072 3.3487003 -1.6743501
72 4.9005371 -10.211005 -10.211638 2.4927864 -12.704424 -15521.058 17232.446 25.44625 25.774275 26.274635 -4.4315138 3.3487003 -1.6743501
73 4.9005371 -10.211088 -10.211721 2.4927957 -12.704517 -15350.462 17229.166 25.446743 25.774065 26.269338 -4.4306204 3.3487003 -1.6743501
74 4.9005371 -10.211171 -10.211804 2.4928051 -12.704609 -15179.92 17225.886 25.447237 25.773855 26.264041 -4.4297271 3.3487003 -1.6743501
75 4.9005371 -10.211253 -10.211887 2.4928145 -12.704701 -15009.382 17222.606 25.447729 25.773647 26.258744 -4.4288337 3.3487003 -1.6743501
76 4.9005371 -10.211335 -10.211968 2.492824 -12.704792 -14838.814 17219.326 25.448221 25.773439 26.253447 -4.4279403 3.3487003 -1.6743501
77 4.9005371 -10.211416 -10.212049 2.4928336 -12.704883 -14668.193 17216.046 25.448713 25.773232 26.24815 -4.4270469 3.3487003 -1.6743501
78 4.9005371 -10.211495 -10.212128 2.4928433 -12.704971 -14496.606 17212.766 25.449203 25.773026 26.242853 -4.4261535 3.3487003 -1.6743501
79 4.9005371 -10.211574 -10.212207 2.492853 -12.70506 -14326.218 17209.486 25.449694 25.77282 26.237556 -4.4252602 3.3487003 -1.6743501
80 4.9005371 -10.211653 -10.212286 2.4928628 -12.705149 -14155.606 17206.206 25.450183 25.772616 26.232259 -4.4243668 3.3487003 -1.6743501
81 4.9005371 -10.211693 -10.212326 2.4928678 -12.705194 -14070.237 17204.566 25.450428 25.772514 26.229611 -4.4239201 3.3487003 -1.6743501
82 4.9005371 -10.211712 -10.212345 2.4928703 -12.705216 -14027.539 17203.746 25.45055 25.772463 26.228287 -4.4236967 3.3487003 -1.6743501
83 4.9005371 -10.211717 -10.21235 2.4928709 -12.705221 -14016.863 17203.541 25.45058 25.77245 26.227956 -4.4236409 3.3487003 -1.6743501
84 4.9005371 -10.21172 -10.212353 2.4928712 -12.705224 -14011.525 17203.438 25.450596 25.772444 26.22779 -4.423613 3.3487003 -1.6743501
85 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.856 17203.387 25.450603 25.772441 26.227707 -4.423599 3.3487003 -1.6743501
86 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.69 17203.384 25.450604 25.77244 26.227702 -4.4235981 3.3487003 -1.6743501
87 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.606 17203.382 25.450604 25.77244 26.2277 -4.4235977 3.3487003 -1.6743501
88 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
89 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
Loop time of 18.332 on 1 procs for 83 steps with 1500 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-10.178336106 -10.212354026 -10.212354026
Force two-norm initial, final = 8831.76 490.29
Force max component initial, final = 6793.35 484.808
Final line search alpha, max atom move = 5.03582e-11 2.44141e-08
Iterations, force evaluations = 83 147
Pair time (%) = 18.2365 (99.4787)
Neigh time (%) = 0.036432 (0.198734)
Comm time (%) = 0.0126019 (0.0687423)
Outpt time (%) = 0.00270295 (0.0147444)
Other time (%) = 0.0438213 (0.239042)
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10100 ave 10100 max 10100 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: 1.051e+06 ave 1.051e+06 max 1.051e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1051000
Ave neighs/atom = 700.667
Neighbor list builds = 1
Dangerous builds = 0
min_modify dmax 0.005 line quadratic
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 element Hf O
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Hf O
velocity all create 300.1 2398378
run 10
Memory usage per processor = 10.5175 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
89 300.1 -10.173589 -10.212354 2.4928714 -12.705225 -10457.266 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
90 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
91 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
92 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
93 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
94 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
95 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
96 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
97 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
98 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
99 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
Loop time of 1.70632 on 1 procs for 10 steps with 1500 atoms
Pair time (%) = 1.23247 (72.23)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000850201 (0.0498267)
Outpt time (%) = 0.000328779 (0.0192684)
Other time (%) = 0.472666 (27.701)
Nlocal: 1500 ave 1500 max 1500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10100 ave 10100 max 10100 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: 1.0585e+06 ave 1.0585e+06 max 1.0585e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1058500
Ave neighs/atom = 705.667
Neighbor list builds = 0
Dangerous builds = 0

259
examples/comb/log.comb.HfO2.18Feb13.linux.4 Normal file
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@ -0,0 +1,259 @@
LAMMPS (18 Feb 2013)
units metal
atom_style charge
dimension 3
boundary p p p
read_data data.m-HfO2
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
1 by 2 by 2 MPI processor grid
1500 atoms
#read_data data.t-HfO2
#read_data data.c-HfO2
mass 1 178.0
group type1 type 1
500 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
1000 atoms in group type2
compute charge2 type2 property/atom q
compute q2 type2 reduce ave c_charge2
pair_style comb
pair_coeff * * ffield.comb Hf O
neighbor 0.5 bin
neigh_modify every 10 delay 10 check yes
timestep 0.00020
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
thermo_modify norm yes
fix 1 all nvt temp 300.0 300.0 0.1
thermo 1
run 1
Memory usage per processor = 3.77333 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
0 0 -9.5079733 -9.5079733 5.1477526 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
Loop time of 0.031365 on 4 procs for 1 steps with 1500 atoms
Pair time (%) = 0.0307955 (98.1844)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000482798 (1.53929)
Outpt time (%) = 3.77297e-05 (0.120293)
Other time (%) = 4.89354e-05 (0.156019)
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6075 ave 6075 max 6075 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: 259375 ave 259375 max 259375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
fix 2 all qeq/comb 1 0.003 file fq.out
run 5
Memory usage per processor = 4.3231 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
2 0.44611424 -10.177672 -10.17773 2.5152099 -12.69294 -408898.04 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
3 1.1091377 -10.177676 -10.17782 2.5151362 -12.692956 -408487.56 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
4 2.0744017 -10.177683 -10.177951 2.5150272 -12.692978 -407877.44 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
5 3.3393343 -10.177692 -10.178123 2.5148832 -12.693006 -407066.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
Loop time of 0.21711 on 4 procs for 5 steps with 1500 atoms
Pair time (%) = 0.154565 (71.1923)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00278312 (1.2819)
Outpt time (%) = 0.000246465 (0.113521)
Other time (%) = 0.0595148 (27.4123)
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6075 ave 6075 max 6075 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: 259375 ave 259375 max 259375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1037500
Ave neighs/atom = 691.667
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
fix 1 all box/relax aniso 0.0 vmax 0.0002
minimize 1.0e-12 1.0e-18 1000 10000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 5.03804 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
7 4.9005371 -10.179122 -10.179755 2.5134924 -12.693247 -399211.14 17620.846 25.636872 25.952767 26.483664 -4.4667689 3.3487003 -1.6743501
8 4.9005371 -10.180516 -10.181149 2.5123069 -12.693456 -392200.95 17613.885 25.631743 25.948534 26.482818 -4.4666263 3.3487003 -1.6743501
9 4.9005371 -10.181882 -10.182515 2.5111487 -12.693664 -385024.22 17606.918 25.626615 25.944298 26.481963 -4.4664821 3.3487003 -1.6743501
10 4.9005371 -10.18322 -10.183853 2.5100185 -12.693872 -377684.02 17599.945 25.621486 25.940062 26.481097 -4.4663361 3.3487003 -1.6743501
11 4.9005371 -10.184531 -10.185164 2.508917 -12.694081 -370183.53 17592.964 25.616358 25.935823 26.48022 -4.4661881 3.3487003 -1.6743501
12 4.9005371 -10.18581 -10.186443 2.5078447 -12.694287 -362524.12 17585.976 25.61123 25.931583 26.479331 -4.4660381 3.3487003 -1.6743501
13 4.9005371 -10.187061 -10.187694 2.5068022 -12.694496 -354711.13 17578.979 25.606101 25.927341 26.478428 -4.4658859 3.3487003 -1.6743501
14 4.9005371 -10.188281 -10.188914 2.5057902 -12.694704 -346745.81 17571.973 25.600973 25.923098 26.477512 -4.4657313 3.3487003 -1.6743501
15 4.9005371 -10.189469 -10.190102 2.5048092 -12.694911 -338631.19 17564.957 25.595844 25.918852 26.47658 -4.4655742 3.3487003 -1.6743501
16 4.9005371 -10.190627 -10.19126 2.5038597 -12.695119 -330371.37 17557.931 25.590716 25.914603 26.475632 -4.4654143 3.3487003 -1.6743501
17 4.9005371 -10.19175 -10.192383 2.5029424 -12.695325 -321967.67 17550.893 25.585588 25.910353 26.474666 -4.4652514 3.3487003 -1.6743501
18 4.9005371 -10.19284 -10.193473 2.5020578 -12.695531 -313424.33 17543.842 25.580459 25.906099 26.473681 -4.4650853 3.3487003 -1.6743501
19 4.9005371 -10.193897 -10.19453 2.5012064 -12.695737 -304744.97 17536.777 25.575331 25.901843 26.472676 -4.4649157 3.3487003 -1.6743501
20 4.9005371 -10.195049 -10.195682 2.5002594 -12.695942 -295752.55 17529.697 25.570202 25.897584 26.471648 -4.4647424 3.3487003 -1.6743501
21 4.9005371 -10.196037 -10.19667 2.4994765 -12.696146 -286810.19 17522.602 25.565074 25.893323 26.470598 -4.4645653 3.3487003 -1.6743501
22 4.9005371 -10.196988 -10.197621 2.4987283 -12.696349 -277740.46 17515.49 25.559946 25.889059 26.469523 -4.4643839 3.3487003 -1.6743501
23 4.9005371 -10.197903 -10.198536 2.4980153 -12.696552 -268547.09 17508.358 25.554817 25.88479 26.468418 -4.4641976 3.3487003 -1.6743501
24 4.9005371 -10.198782 -10.199415 2.497338 -12.696753 -259232.88 17501.204 25.549689 25.880518 26.467283 -4.4640061 3.3487003 -1.6743501
25 4.9005371 -10.199623 -10.200256 2.4966969 -12.696953 -249801.3 17494.027 25.54456 25.876241 26.466113 -4.4638088 3.3487003 -1.6743501
26 4.9005371 -10.200428 -10.201061 2.4960923 -12.697154 -240255.95 17486.823 25.539432 25.87196 26.464906 -4.4636052 3.3487003 -1.6743501
27 4.9005371 -10.201196 -10.201829 2.4955247 -12.697353 -230599.57 17479.589 25.534304 25.867673 26.463657 -4.4633945 3.3487003 -1.6743501
28 4.9005371 -10.201927 -10.20256 2.4949946 -12.697554 -220836.27 17472.324 25.529175 25.86338 26.462362 -4.4631762 3.3487003 -1.6743501
29 4.9005371 -10.20262 -10.203253 2.4945024 -12.697756 -210968.3 17465.022 25.524047 25.85908 26.461016 -4.4629492 3.3487003 -1.6743501
30 4.9005371 -10.203281 -10.203914 2.4940484 -12.697962 -201001.66 17457.679 25.518918 25.854774 26.459613 -4.4627126 3.3487003 -1.6743501
31 4.9005371 -10.203904 -10.204537 2.4936332 -12.69817 -190935.91 17450.29 25.51379 25.85046 26.458146 -4.4624651 3.3487003 -1.6743501
32 4.9005371 -10.204488 -10.205121 2.493257 -12.698378 -180773.29 17442.85 25.508662 25.846136 26.456606 -4.4622054 3.3487003 -1.6743501
33 4.9005371 -10.205037 -10.20567 2.4929204 -12.698591 -170517.54 17435.349 25.503533 25.841802 26.454984 -4.4619318 3.3487003 -1.6743501
34 4.9005371 -10.205549 -10.206182 2.4926237 -12.698806 -160169.44 17427.781 25.498405 25.837457 26.453266 -4.4616421 3.3487003 -1.6743501
35 4.9005371 -10.206023 -10.206656 2.4923673 -12.699023 -149728.79 17420.132 25.493276 25.833098 26.451438 -4.4613337 3.3487003 -1.6743501
36 4.9005371 -10.206456 -10.207089 2.4921518 -12.699241 -139194.99 17412.389 25.488148 25.828724 26.44948 -4.4610034 3.3487003 -1.6743501
37 4.9005371 -10.206852 -10.207486 2.4919775 -12.699463 -128568.57 17404.534 25.48302 25.824331 26.447367 -4.4606471 3.3487003 -1.6743501
38 4.9005371 -10.207211 -10.207844 2.491845 -12.699689 -117845.52 17396.543 25.477891 25.819915 26.445067 -4.4602591 3.3487003 -1.6743501
39 4.9005371 -10.20753 -10.208164 2.491755 -12.699918 -107020.01 17388.383 25.472763 25.815472 26.442534 -4.459832 3.3487003 -1.6743501
40 4.9005371 -10.207815 -10.208448 2.4917081 -12.700156 -96083.354 17380.008 25.467634 25.810993 26.439708 -4.4593554 3.3487003 -1.6743501
41 4.9005371 -10.208062 -10.208695 2.4917053 -12.700401 -85018.286 17371.351 25.462506 25.806467 26.436497 -4.4588137 3.3487003 -1.6743501
42 4.9005371 -10.208271 -10.208904 2.491748 -12.700652 -73793.674 17362.307 25.457378 25.801878 26.432756 -4.4581829 3.3487003 -1.6743501
43 4.9005371 -10.208446 -10.209079 2.4918382 -12.700917 -62360.119 17352.697 25.452249 25.797196 26.428245 -4.4574219 3.3487003 -1.6743501
44 4.9005371 -10.208582 -10.209215 2.491967 -12.701182 -51542.505 17343.008 25.447525 25.792747 26.422948 -4.4565285 3.3487003 -1.6743501
45 4.9005371 -10.208681 -10.209314 2.4920939 -12.701408 -43273.049 17334.863 25.44406 25.789315 26.417651 -4.4556351 3.3487003 -1.6743501
46 4.9005371 -10.208759 -10.209393 2.4922069 -12.701599 -36997.799 17327.922 25.441576 25.786676 26.412354 -4.4547418 3.3487003 -1.6743501
47 4.9005371 -10.208834 -10.209467 2.4923019 -12.701769 -32264.505 17321.909 25.439848 25.784649 26.407057 -4.4538484 3.3487003 -1.6743501
48 4.9005371 -10.208909 -10.209542 2.4923792 -12.701921 -28705.843 17316.601 25.438696 25.783087 26.40176 -4.452955 3.3487003 -1.6743501
49 4.9005371 -10.208986 -10.209619 2.4924408 -12.70206 -26035.132 17311.825 25.437979 25.781876 26.396463 -4.4520616 3.3487003 -1.6743501
50 4.9005371 -10.209067 -10.2097 2.4924894 -12.702189 -24030.259 17307.449 25.437586 25.780929 26.391166 -4.4511682 3.3487003 -1.6743501
51 4.9005371 -10.209153 -10.209786 2.4925278 -12.702314 -22521.401 17303.368 25.437435 25.780178 26.385869 -4.4502748 3.3487003 -1.6743501
52 4.9005371 -10.209241 -10.209874 2.4925582 -12.702432 -21377.916 17299.506 25.437463 25.779571 26.380573 -4.4493815 3.3487003 -1.6743501
53 4.9005371 -10.20933 -10.209963 2.4925827 -12.702546 -20503.155 17295.805 25.437622 25.779072 26.375276 -4.4484881 3.3487003 -1.6743501
54 4.9005371 -10.20942 -10.210053 2.4926026 -12.702655 -19825.084 17292.222 25.437876 25.77865 26.369979 -4.4475947 3.3487003 -1.6743501
55 4.9005371 -10.20951 -10.210143 2.4926193 -12.702762 -19290.332 17288.725 25.4382 25.778286 26.364682 -4.4467013 3.3487003 -1.6743501
56 4.9005371 -10.209601 -10.210234 2.4926335 -12.702867 -18859.558 17285.289 25.438575 25.777963 26.359385 -4.4458079 3.3487003 -1.6743501
57 4.9005371 -10.209691 -10.210324 2.4926461 -12.70297 -18503.909 17281.899 25.438986 25.77767 26.354088 -4.4449146 3.3487003 -1.6743501
58 4.9005371 -10.209782 -10.210415 2.4926574 -12.703072 -18202.31 17278.541 25.439423 25.777399 26.348791 -4.4440212 3.3487003 -1.6743501
59 4.9005371 -10.209872 -10.210505 2.4926678 -12.703173 -17939.44 17275.206 25.439879 25.777144 26.343494 -4.4431278 3.3487003 -1.6743501
60 4.9005371 -10.209962 -10.210595 2.4926777 -12.703272 -17704.202 17271.887 25.440348 25.776901 26.338197 -4.4422344 3.3487003 -1.6743501
61 4.9005371 -10.210051 -10.210684 2.4926871 -12.703371 -17488.592 17268.581 25.440826 25.776666 26.3329 -4.441341 3.3487003 -1.6743501
62 4.9005371 -10.21014 -10.210773 2.4926963 -12.703469 -17286.86 17265.282 25.441311 25.776436 26.327604 -4.4404476 3.3487003 -1.6743501
63 4.9005371 -10.210227 -10.21086 2.4927054 -12.703566 -17094.395 17261.99 25.441799 25.776211 26.322307 -4.4395543 3.3487003 -1.6743501
64 4.9005371 -10.210317 -10.21095 2.4927143 -12.703664 -16910.273 17258.701 25.442291 25.77599 26.31701 -4.4386609 3.3487003 -1.6743501
65 4.9005371 -10.210403 -10.211036 2.4927232 -12.703759 -16729.397 17255.416 25.442785 25.775771 26.311713 -4.4377675 3.3487003 -1.6743501
66 4.9005371 -10.210491 -10.211124 2.4927321 -12.703856 -16553.119 17252.132 25.443279 25.775553 26.306416 -4.4368741 3.3487003 -1.6743501
67 4.9005371 -10.210578 -10.211211 2.492741 -12.703952 -16378.985 17248.849 25.443775 25.775338 26.301119 -4.4359807 3.3487003 -1.6743501
68 4.9005371 -10.210665 -10.211298 2.49275 -12.704048 -16206.061 17245.568 25.44427 25.775123 26.295822 -4.4350874 3.3487003 -1.6743501
69 4.9005371 -10.210751 -10.211384 2.492759 -12.704143 -16034.089 17242.287 25.444765 25.77491 26.290525 -4.434194 3.3487003 -1.6743501
70 4.9005371 -10.210836 -10.211469 2.4927681 -12.704237 -15862.739 17239.006 25.44526 25.774697 26.285228 -4.4333006 3.3487003 -1.6743501
71 4.9005371 -10.210921 -10.211554 2.4927772 -12.704331 -15691.781 17235.726 25.445755 25.774485 26.279931 -4.4324072 3.3487003 -1.6743501
72 4.9005371 -10.211005 -10.211638 2.4927864 -12.704424 -15521.058 17232.446 25.44625 25.774275 26.274635 -4.4315138 3.3487003 -1.6743501
73 4.9005371 -10.211088 -10.211721 2.4927957 -12.704517 -15350.462 17229.166 25.446743 25.774065 26.269338 -4.4306204 3.3487003 -1.6743501
74 4.9005371 -10.211171 -10.211804 2.4928051 -12.704609 -15179.92 17225.886 25.447237 25.773855 26.264041 -4.4297271 3.3487003 -1.6743501
75 4.9005371 -10.211253 -10.211887 2.4928145 -12.704701 -15009.382 17222.606 25.447729 25.773647 26.258744 -4.4288337 3.3487003 -1.6743501
76 4.9005371 -10.211335 -10.211968 2.492824 -12.704792 -14838.814 17219.326 25.448221 25.773439 26.253447 -4.4279403 3.3487003 -1.6743501
77 4.9005371 -10.211416 -10.212049 2.4928336 -12.704883 -14668.193 17216.046 25.448713 25.773232 26.24815 -4.4270469 3.3487003 -1.6743501
78 4.9005371 -10.211495 -10.212128 2.4928433 -12.704971 -14496.606 17212.766 25.449203 25.773026 26.242853 -4.4261535 3.3487003 -1.6743501
79 4.9005371 -10.211574 -10.212207 2.492853 -12.70506 -14326.218 17209.486 25.449694 25.77282 26.237556 -4.4252602 3.3487003 -1.6743501
80 4.9005371 -10.211653 -10.212286 2.4928628 -12.705149 -14155.606 17206.206 25.450183 25.772616 26.232259 -4.4243668 3.3487003 -1.6743501
81 4.9005371 -10.211693 -10.212326 2.4928678 -12.705194 -14070.237 17204.566 25.450428 25.772514 26.229611 -4.4239201 3.3487003 -1.6743501
82 4.9005371 -10.211712 -10.212345 2.4928703 -12.705216 -14027.539 17203.746 25.45055 25.772463 26.228287 -4.4236967 3.3487003 -1.6743501
83 4.9005371 -10.211717 -10.21235 2.4928709 -12.705221 -14016.863 17203.541 25.45058 25.77245 26.227956 -4.4236409 3.3487003 -1.6743501
84 4.9005371 -10.21172 -10.212353 2.4928712 -12.705224 -14011.525 17203.438 25.450596 25.772444 26.22779 -4.423613 3.3487003 -1.6743501
85 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.856 17203.387 25.450603 25.772441 26.227707 -4.423599 3.3487003 -1.6743501
86 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.69 17203.384 25.450604 25.77244 26.227702 -4.4235981 3.3487003 -1.6743501
87 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.606 17203.382 25.450604 25.77244 26.2277 -4.4235977 3.3487003 -1.6743501
88 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
89 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
Loop time of 4.8661 on 4 procs for 83 steps with 1500 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-10.178336106 -10.212354026 -10.212354026
Force two-norm initial, final = 8831.76 490.29
Force max component initial, final = 6793.35 484.808
Final line search alpha, max atom move = 5.03582e-11 2.44141e-08
Iterations, force evaluations = 83 147
Pair time (%) = 4.62397 (95.024)
Neigh time (%) = 0.00863427 (0.177437)
Comm time (%) = 0.200844 (4.12742)
Outpt time (%) = 0.00380659 (0.0782267)
Other time (%) = 0.0288506 (0.592889)
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6075 ave 6075 max 6075 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: 262750 ave 262750 max 262750 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1051000
Ave neighs/atom = 700.667
Neighbor list builds = 1
Dangerous builds = 0
min_modify dmax 0.005 line quadratic
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
#dump_modify 1 element Hf O
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Hf O
velocity all create 300.1 2398378
run 10
Memory usage per processor = 4.32835 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
89 300.1 -10.173589 -10.212354 2.4928714 -12.705225 -10457.266 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
90 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
91 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
92 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
93 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
94 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
95 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
96 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
97 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
98 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
99 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
Loop time of 0.449717 on 4 procs for 10 steps with 1500 atoms
Pair time (%) = 0.312709 (69.5346)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0134462 (2.98991)
Outpt time (%) = 0.000474274 (0.105461)
Other time (%) = 0.123088 (27.37)
Nlocal: 375 ave 375 max 375 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 6075 ave 6075 max 6075 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: 264625 ave 264625 max 264625 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 1058500
Ave neighs/atom = 705.667
Neighbor list builds = 0
Dangerous builds = 0

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LAMMPS (18 Feb 2013)
# 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 MPI 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
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
#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
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Si
run 10
Memory usage per processor = 4.10655 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 0.134755 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.134076 (99.4959)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000367403 (0.272645)
Outpt time (%) = 0.000136852 (0.101556)
Other time (%) = 0.000174999 (0.129865)
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

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LAMMPS (18 Feb 2013)
# 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 MPI 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
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
#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
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
#dump_modify 1 pad 2 element Si
run 10
Memory usage per processor = 3.2561 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 0.0362901 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0342847 (94.474)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00158697 (4.37302)
Outpt time (%) = 0.000268877 (0.740909)
Other time (%) = 0.000149548 (0.41209)
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 (18 Feb 2013)
# 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 MPI processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
change_box all triclinic
triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0)
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
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 4.79319 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
0 1 -4.6295947 -4.6297237 -4.6297237 0
1 1 -4.6295963 -4.6297253 -4.6297253 0
2 1 -4.6295965 -4.6297255 -4.6297255 0
3 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.229323 on 1 procs for 3 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-4.62972371535 -4.62972550036 -4.62972550036
Force two-norm initial, final = 5.86582 0.235602
Force max component initial, final = 3.38663 0.136025
Final line search alpha, max atom move = 0.000114869 1.5625e-05
Iterations, force evaluations = 3 16
Pair time (%) = 0.226666 (98.8416)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000636816 (0.277694)
Outpt time (%) = 1.90735e-05 (0.00831731)
Other time (%) = 0.00200057 (0.872381)
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
WARNING: No fixes defined, atoms won't move (verlet.cpp:54)
Memory usage per processor = 3.80137 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
3 1 -4.6295965 -4.6297255 -4.6297255 0
4 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.0133431 on 1 procs for 1 steps with 512 atoms
Pair time (%) = 0.013288 (99.5872)
Neigh time (%) = 0 (0)
Comm time (%) = 3.69549e-05 (0.276959)
Outpt time (%) = 1.00136e-05 (0.0750469)
Other time (%) = 8.10623e-06 (0.0607523)
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]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
run 10
Memory usage per processor = 4.25914 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 4.2424409e-06 1.8970431e-06 5.2226895e-06
5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 3.0659899e-06 3.6846991e-06 4.9259641e-06
6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 3.8875089e-06 2.372335e-06 4.6875974e-06
7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.84 372612.84 3.2832708e-06 3.8145125e-06 4.6443213e-06
8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 4.0254046e-06 3.7666561e-06 1.4753812e-07
9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 -5.7956471e-06 -1.771899e-06 2.0927452e-06
10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 3.4378795e-06 3.6072928e-06 1.6693231e-06
11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 3.4064842e-06 3.1661348e-06 1.1859415e-06
12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 3.3766971e-06 3.2790869e-06 1.2694808e-06
13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 3.7553942e-06 3.4602587e-06 1.8958276e-06
14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 -5.8836668e-06 -5.4578803e-06 1.5156445e-06
Loop time of 0.16454 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.162362 (98.6762)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000379801 (0.230826)
Outpt time (%) = 0.00165915 (1.00836)
Other time (%) = 0.000139236 (0.0846216)
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 = 4.7169 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 4.4203553e-06 1.7546449e-06 3.8696804e-06
15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 3.4413815e-06 3.2045526e-06 3.765411e-06
16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 1.9121071e-06 7.2294681e-06 4.3210997e-06
17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 3.1284508e-06 3.8448888e-06 4.2955743e-06
18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 2.6951046e-06 3.4945075e-06 -4.5517214e-06
19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -5.9762705e-07 3.542375e-06 -3.0529456e-06
20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -6.9439231e-07 3.3859393e-06 4.3147517e-06
21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 -4.5695573e-07 3.4108162e-06 3.953809e-06
22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 -6.2504609e-07 4.0351804e-06 4.6966692e-06
23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 2.5898938e-07 4.0107779e-06 4.6632245e-06
24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 -4.5460256e-07 3.6194737e-06 3.412469e-06
Loop time of 0.16457 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.162394 (98.6779)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000376701 (0.2289)
Outpt time (%) = 0.00166512 (1.0118)
Other time (%) = 0.000133991 (0.0814189)
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 = 5.17466 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 3.1470723e-06 2.3932875e-06 3.3367488e-06
25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 1.7837353e-06 4.8243295e-06 2.5146962e-06
26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 2.8016568e-06 5.6512219e-06 243.65137
27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 1.9900804e-06 4.0111151e-06 487.30277
28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 1.762453e-06 6.1935142e-06 730.9542
29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 2.3991797e-06 5.493982e-06 974.60552
30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 2.2018322e-06 4.7607643e-06 1218.2569
31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 2.8680162e-06 5.6568584e-06 1461.9083
32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 2.2450268e-06 8.6579416e-06 1705.5598
33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 1.9691724e-06 8.970813e-06 1949.2111
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.9802012e-06 8.483733e-06 2192.8625
Loop time of 0.164628 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.162457 (98.6812)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000378132 (0.229689)
Outpt time (%) = 0.00165558 (1.00565)
Other time (%) = 0.000137329 (0.0834178)
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 = 5.63243 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 3.1183118e-06 9.8932292e-06 2436.5139
35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.5429824e-06 1.089443e-05 2436.5139
36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63759 -0.00011790196 2436.5139
37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27523 -0.00024666123 2436.5139
38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91287 -0.0003778327 2436.5139
39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.00050731605 2436.5139
40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00063724551 2436.5139
41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00076799013 2436.5139
42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00089693851 2436.5139
43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.0010276841 2436.5139
44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011569482 2436.5139
Loop time of 0.165023 on 1 procs for 10 steps with 512 atoms
Pair time (%) = 0.162837 (98.6753)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00037837 (0.229283)
Outpt time (%) = 0.00167394 (1.01437)
Other time (%) = 0.000133753 (0.081051)
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

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examples/comb/log.comb.Si.elastic.18Feb13.linux.4 Normal file
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LAMMPS (18 Feb 2013)
# 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 MPI processor grid
create_atoms 1 box
Created 512 atoms
mass 1 29.0
change_box all triclinic
triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0)
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
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 3.94669 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
0 1 -4.6295947 -4.6297237 -4.6297237 0
1 1 -4.6295963 -4.6297253 -4.6297253 0
2 1 -4.6295965 -4.6297255 -4.6297255 0
3 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.0780766 on 4 procs for 3 steps with 512 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-4.62972371535 -4.62972550036 -4.62972550036
Force two-norm initial, final = 5.86582 0.235602
Force max component initial, final = 3.38663 0.136025
Final line search alpha, max atom move = 0.000114869 1.5625e-05
Iterations, force evaluations = 3 16
Pair time (%) = 0.0592672 (75.9091)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0172435 (22.0854)
Outpt time (%) = 3.74317e-05 (0.0479423)
Other time (%) = 0.00152844 (1.95762)
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
WARNING: No fixes defined, atoms won't move (verlet.cpp:54)
Memory usage per processor = 2.95487 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul
3 1 -4.6295965 -4.6297255 -4.6297255 0
4 1 -4.6295965 -4.6297255 -4.6297255 0
Loop time of 0.00455427 on 4 procs for 1 steps with 512 atoms
Pair time (%) = 0.00345755 (75.9188)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00106198 (23.3182)
Outpt time (%) = 2.22921e-05 (0.489478)
Other time (%) = 1.24574e-05 (0.273532)
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]
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
run 10
Memory usage per processor = 3.41263 Mbytes
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 4.3524877e-06 1.8042579e-06 4.1896632e-06
5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 3.9149761e-06 3.2372561e-06 3.502927e-06
6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 4.1166557e-06 -1.2651413e-06 4.8424433e-06
7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.84 372612.84 4.4157935e-06 3.4555783e-06 3.5524659e-06
8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 3.5670296e-06 3.0278352e-06 -7.8505045e-07
9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 -5.1605584e-06 -4.0956773e-06 1.1117963e-06
10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 3.8245737e-06 2.4901528e-06 4.1996836e-07
11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 3.6820717e-06 2.7936078e-06 9.7033933e-07
12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 2.5991175e-06 2.4533026e-06 8.3157649e-08
13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 3.721416e-06 2.9778369e-06 1.060601e-06
14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 -4.9700036e-06 -5.1268692e-06 7.7885069e-07
Loop time of 0.0553849 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0413134 (74.5933)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0119895 (21.6477)
Outpt time (%) = 0.00200319 (3.61686)
Other time (%) = 7.87377e-05 (0.142165)
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 = 3.8704 Mbytes
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 3.687345e-06 1.6819153e-06 4.1240524e-06
15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 3.3938808e-06 3.2093146e-06 3.3381904e-06
16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 2.8599709e-06 3.5571018e-07 3.402267e-06
17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 3.5833832e-06 3.2299854e-06 3.6621754e-06
18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 3.7053848e-06 3.4835013e-06 -3.9113334e-06
19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -4.3298305e-08 3.1904447e-06 -3.1048376e-06
20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -2.1040293e-07 3.325676e-06 3.9472127e-06
21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 4.8927752e-07 3.7764208e-06 4.2422297e-06
22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 3.4578611e-07 3.4348778e-06 3.5302571e-06
23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 2.7596926e-07 3.1082209e-06 3.2371412e-06
24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 6.5005639e-07 3.5157638e-06 3.3216552e-06
Loop time of 0.0553373 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0412204 (74.4894)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0120674 (21.8069)
Outpt time (%) = 0.00197399 (3.56719)
Other time (%) = 7.55191e-05 (0.13647)
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 = 4.32816 Mbytes
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 2.7488902e-06 2.2403278e-06 2.9646035e-06
25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 1.8018491e-06 4.5267444e-06 1.4167929e-06
26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 2.2612618e-06 6.3053213e-06 243.65137
27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 2.6450284e-06 5.3647504e-06 487.30277
28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 2.1283355e-06 5.8925162e-06 730.9542
29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 2.1488507e-06 2.9390226e-06 974.60552
30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 2.8780366e-06 5.7299178e-06 1218.2569
31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 2.7906173e-06 6.1777239e-06 1461.9083
32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 3.1628404e-06 6.9745551e-06 1705.5598
33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 2.6040944e-06 4.8739276e-06 1949.2111
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.3988573e-06 4.8943983e-06 2192.8625
Loop time of 0.0553365 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.0413296 (74.6877)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0119735 (21.6376)
Outpt time (%) = 0.00195616 (3.53503)
Other time (%) = 7.73072e-05 (0.139704)
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 = 4.78592 Mbytes
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.7629722e-06 6.2982358e-06 2436.5139
35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1.9222276e-06 7.9969235e-06 2436.5139
36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63759 -0.00012183818 2436.5139
37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27523 -0.00025103477 2436.5139
38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91287 -0.00038377747 2436.5139
39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.000512822 2436.5139
40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064353362 2436.5139
41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00077379758 2436.5139
42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00090375344 2436.5139
43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.0010335056 2436.5139
44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011635685 2436.5139
Loop time of 0.0511474 on 4 procs for 10 steps with 512 atoms
Pair time (%) = 0.041354 (80.8526)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0077486 (15.1496)
Outpt time (%) = 0.00196868 (3.84904)
Other time (%) = 7.61151e-05 (0.148815)
Nlocal: 128 ave 152 max 112 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 3073 ave 3089 max 3049 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 53248 ave 63232 max 46592 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 212992
Ave neighs/atom = 416
Neighbor list builds = 0
Dangerous builds = 0