forked from lijiext/lammps
317 lines
16 KiB
Groff
317 lines
16 KiB
Groff
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 1 by 1 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 = 11.5578 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 0.302742 on 1 procs for 2 steps with 1296 atoms
|
|
|
|
Pair time (%) = 0.102108 (33.7277)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000131845 (0.0435504)
|
|
Outpt time (%) = 4.91142e-05 (0.0162231)
|
|
Other time (%) = 0.200453 (66.2125)
|
|
|
|
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 = 12.8548 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 1.30625 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 -3.84546110755
|
|
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 (%) = 0.772175 (59.1137)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000988007 (0.0756367)
|
|
Outpt time (%) = 2.5034e-05 (0.00191647)
|
|
Other time (%) = 0.533065 (40.8087)
|
|
|
|
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 = 11.7345 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 0.169246 on 1 procs for 1 steps with 1296 atoms
|
|
|
|
Pair time (%) = 0.0514591 (30.4049)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 6.58035e-05 (0.0388804)
|
|
Outpt time (%) = 2.40803e-05 (0.014228)
|
|
Other time (%) = 0.117697 (69.542)
|
|
|
|
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:665)
|
|
run 10
|
|
Memory usage per processor = 8.71237 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 0.623819 on 1 procs for 10 steps with 1296 atoms
|
|
|
|
Pair time (%) = 0.619949 (99.3796)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000663996 (0.10644)
|
|
Outpt time (%) = 0.00292301 (0.468567)
|
|
Other time (%) = 0.000283003 (0.0453662)
|
|
|
|
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 = 9.22946 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 0.623835 on 1 procs for 10 steps with 1296 atoms
|
|
|
|
Pair time (%) = 0.620008 (99.3865)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000666618 (0.106858)
|
|
Outpt time (%) = 0.00287819 (0.46137)
|
|
Other time (%) = 0.000282288 (0.0452504)
|
|
|
|
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 = 9.74655 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 0.624007 on 1 procs for 10 steps with 1296 atoms
|
|
|
|
Pair time (%) = 0.620168 (99.3848)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000666857 (0.106867)
|
|
Outpt time (%) = 0.00289488 (0.463918)
|
|
Other time (%) = 0.000277042 (0.0443973)
|
|
|
|
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 = 10.2636 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 0.623936 on 1 procs for 10 steps with 1296 atoms
|
|
|
|
Pair time (%) = 0.620081 (99.3821)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000681162 (0.109172)
|
|
Outpt time (%) = 0.00288105 (0.461754)
|
|
Other time (%) = 0.000293016 (0.0469626)
|
|
|
|
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
|