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lammps/examples/comb/log.comb.Cu2O.elastic.1Feb14.linux.4
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LAMMPS (1 Feb 2014)
# 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
reading atoms ...
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 = 6.52912 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 0.079618 on 4 procs for 2 steps with 1296 atoms
Pair time (%) = 0.0258412 (32.4565)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000640452 (0.804406)
Outpt time (%) = 7.51615e-05 (0.0944026)
Other time (%) = 0.0530612 (66.6447)
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 = 7.71427 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 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169
4 0.9975671 -3.8453323 -3.8454611 -0.98046852 -2.8649926 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169
Loop time of 0.349189 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 -3.84546110755
Force two-norm initial, final = 14.2445 25.7656
Force max component initial, final = 8.22308 14.8753
Final line search alpha, max atom move = 1.64125e-08 2.4414e-07
Iterations, force evaluations = 2 14
Pair time (%) = 0.20012 (57.31)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00572902 (1.64066)
Outpt time (%) = 4.15444e-05 (0.0118974)
Other time (%) = 0.143298 (41.0374)
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 = 6.68714 Mbytes
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
4 0.9975671 -3.8453323 -3.8454611 -0.98046852 -2.8649926 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169
5 0.9945563 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169
Loop time of 0.0451097 on 4 procs for 1 steps with 1296 atoms
Pair time (%) = 0.013331 (29.5524)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000361264 (0.800855)
Outpt time (%) = 3.72529e-05 (0.0825828)
Other time (%) = 0.0313802 (69.5642)
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:665)
run 10
Memory usage per processor = 5.93235 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 -57057.987 -66762.08 -48486.839
6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.987 -66762.08 -48486.839
7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.844 -66760.744 -48482.078
8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.702 -66759.409 -48477.317
9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.56 -66758.075 -48472.557
10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.418 -66756.741 -48467.797
11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.278 -66755.407 -48463.036
12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.137 -66754.073 -48458.277
13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.997 -66752.739 -48453.517
14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.858 -66751.404 -48448.758
15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.718 -66750.07 -48443.999
Loop time of 0.168408 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.161152 (95.6913)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0040102 (2.38124)
Outpt time (%) = 0.00308657 (1.83279)
Other time (%) = 0.000159502 (0.0947117)
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 = 6.40641 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 -57046.578 -66748.736 -48439.241
16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.578 -66748.736 -48439.241
17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.979 -66747.401 -48438.271
18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.38 -66746.066 -48437.301
19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.782 -66744.731 -48436.331
20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.183 -66743.396 -48435.361
21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.585 -66742.061 -48434.392
22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.986 -66740.726 -48433.423
23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.388 -66739.391 -48432.453
24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.79 -66738.056 -48431.485
25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.192 -66736.721 -48430.516
Loop time of 0.168435 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.161198 (95.7033)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00402051 (2.38698)
Outpt time (%) = 0.00305879 (1.81601)
Other time (%) = 0.000157833 (0.0937056)
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 = 6.88047 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 -56990.594 -66735.386 -48429.546
26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.594 -66735.386 -48429.546
27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.588 -66735.38 -48165.079
28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.582 -66735.374 -47900.611
29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.577 -66735.368 -47636.143
30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.571 -66735.362 -47371.676
31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.565 -66735.356 -47107.208
32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.56 -66735.35 -46842.74
33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.554 -66735.344 -46578.272
34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.548 -66735.338 -46313.805
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.542 -66735.332 -46049.337
Loop time of 0.168295 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.161186 (95.776)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0039618 (2.35408)
Outpt time (%) = 0.0029906 (1.777)
Other time (%) = 0.000156462 (0.0929689)
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 = 7.35453 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 -56990.537 -66735.326 -45784.869
36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.537 -66735.326 -45784.869
37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.131 -66735.322 -45784.862
38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.725 -66735.318 -45784.855
39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.318 -66735.314 -45784.848
40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.912 -66735.31 -45784.841
41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.506 -66735.306 -45784.834
42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.1 -66735.302 -45784.827
43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.694 -66735.298 -45784.82
44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.288 -66735.294 -45784.813
45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.882 -66735.29 -45784.806
Loop time of 0.16841 on 4 procs for 10 steps with 1296 atoms
Pair time (%) = 0.161244 (95.7444)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00396228 (2.35275)
Outpt time (%) = 0.00304365 (1.80728)
Other time (%) = 0.000160992 (0.0955951)
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
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