forked from lijiext/lammps
275 lines
15 KiB
Groff
275 lines
15 KiB
Groff
LAMMPS (1 Feb 2014)
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# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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lattice diamond 5.431
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Lattice spacing in x,y,z = 5.431 5.431 5.431
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 512 atoms
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mass 1 29.0
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change_box all triclinic
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triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0)
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velocity all create 1.0 277387
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pair_style comb
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pair_coeff * * ffield.comb Si
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neighbor 0.5 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all box/relax aniso 0.0 vmax 0.001
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
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thermo_modify norm yes
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thermo 1
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minimize 1.0e-14 1.0e-20 1000 10000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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Memory usage per processor = 5.35368 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul
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0 1 -4.6295947 -4.6297237 -4.6297237 0
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1 1 -4.6295963 -4.6297253 -4.6297253 0
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2 1 -4.6295965 -4.6297255 -4.6297255 0
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3 1 -4.6295965 -4.6297255 -4.6297255 0
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Loop time of 0.0760608 on 4 procs for 3 steps with 512 atoms
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Minimization stats:
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Stopping criterion = linesearch alpha is zero
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Energy initial, next-to-last, final =
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-4.62972371535 -4.62972550036 -4.62972550036
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Force two-norm initial, final = 5.86582 0.235602
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Force max component initial, final = 3.38663 0.136025
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Final line search alpha, max atom move = 0.000114869 1.5625e-05
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Iterations, force evaluations = 3 16
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Pair time (%) = 0.0578517 (76.0599)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0166439 (21.8823)
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Outpt time (%) = 3.75509e-05 (0.0493696)
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Other time (%) = 0.00152761 (2.0084)
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Nlocal: 128 ave 164 max 100 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Nghost: 3073 ave 3101 max 3037 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 53248 ave 68224 max 41600 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Total # of neighbors = 212992
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Ave neighs/atom = 416
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Neighbor list builds = 0
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Dangerous builds = 0
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min_modify dmax 0.2 line quadratic
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unfix 1
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run 1
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WARNING: No fixes defined, atoms won't move (../verlet.cpp:54)
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Memory usage per processor = 4.36186 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul
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3 1 -4.6295965 -4.6297255 -4.6297255 0
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4 1 -4.6295965 -4.6297255 -4.6297255 0
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Loop time of 0.00442469 on 4 procs for 1 steps with 512 atoms
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Pair time (%) = 0.00335443 (75.8116)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00102764 (23.2252)
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Outpt time (%) = 2.20537e-05 (0.498424)
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Other time (%) = 2.05636e-05 (0.464747)
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Nlocal: 128 ave 164 max 100 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Nghost: 3073 ave 3101 max 3037 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 53248 ave 68224 max 41600 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Total # of neighbors = 212992
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Ave neighs/atom = 416
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Neighbor list builds = 0
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Dangerous builds = 0
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### copy lines after this to any input script for elastic calculations ###
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## Elastic constants calculations: strain box, measure box stress
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## strain x, measure s_x, s_y, s_z, s_yz:
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## calculates C11, C12, C13 and C14
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fix 2 all deform 1 x scale 1.0001 remap x
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compute perfx all stress/atom pair
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compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
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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]
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WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:665)
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run 10
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Memory usage per processor = 4.81962 Mbytes
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Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
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4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 3.2585718e-06 8.1180987e-07 4.0306446e-06
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5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 2.5758786e-06 1.8749159e-06 3.2724054e-06
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6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 1.1168843e-07 -1.1628767e-06 4.899012e-06
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7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.84 372612.84 3.802339e-06 2.2938022e-06 3.4583539e-06
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8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 3.6215267e-06 1.8435613e-06 -7.4389779e-07
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9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 -5.064601e-06 -6.209123e-06 4.5628869e-07
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10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 3.2041932e-06 1.4500411e-06 5.5267226e-07
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11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 3.1624105e-06 1.8235057e-06 7.871368e-07
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12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 2.4485703e-06 1.2810688e-06 2.6866887e-09
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13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 3.6571948e-06 2.3701116e-06 6.6957472e-07
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14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 -3.6955126e-06 -5.5104616e-06 1.1388559e-06
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Loop time of 0.0540757 on 4 procs for 10 steps with 512 atoms
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Pair time (%) = 0.0405609 (75.0076)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0114365 (21.149)
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Outpt time (%) = 0.00200176 (3.70178)
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Other time (%) = 7.6592e-05 (0.141638)
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Nlocal: 128 ave 164 max 100 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Nghost: 3073 ave 3101 max 3037 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 53248 ave 68224 max 41600 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Total # of neighbors = 212992
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Ave neighs/atom = 416
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain z, measure s_z: calculates C33
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fix 2 all deform 1 z scale 1.0001 remap x
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compute perfz all stress/atom pair
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compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
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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]
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run 10
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Memory usage per processor = 5.27739 Mbytes
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Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
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14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 3.5908688e-06 1.1023465e-06 4.3869032e-06
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15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 3.1280098e-06 2.3099075e-06 3.2862947e-06
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16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 2.7484085e-06 -8.7020552e-07 2.7979177e-06
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17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 3.6676044e-06 2.2839782e-06 3.5535702e-06
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18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 3.9701144e-06 2.7405115e-06 -3.8363284e-06
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19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 6.9640455e-07 2.8451033e-06 -2.8508806e-06
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20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 8.7021293e-07 2.342196e-06 3.7774214e-06
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21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 1.346913e-06 2.6670815e-06 3.9313557e-06
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22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 8.4825249e-08 2.741412e-06 3.3674586e-06
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23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 -3.353247e-07 1.6605663e-06 3.3399914e-06
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24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 5.4012079e-07 2.5242571e-06 3.2038115e-06
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Loop time of 0.054018 on 4 procs for 10 steps with 512 atoms
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Pair time (%) = 0.040496 (74.9676)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0114477 (21.1924)
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Outpt time (%) = 0.00199842 (3.69955)
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Other time (%) = 7.58767e-05 (0.140466)
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Nlocal: 128 ave 164 max 100 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Nghost: 3073 ave 3101 max 3037 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 53248 ave 68224 max 41600 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Total # of neighbors = 212992
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Ave neighs/atom = 416
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain yz, measure s_yz: calculates C44
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fix 2 all deform 1 yz erate 0.0001 remap x
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compute perfyz all stress/atom pair
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compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
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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]
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run 10
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Memory usage per processor = 5.73515 Mbytes
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Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
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24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 2.8906214e-06 1.7666628e-06 2.9640551e-06
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25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 1.9258037e-06 3.6230832e-06 1.33952e-06
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26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 2.1740797e-06 5.2110496e-06 243.65137
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27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 2.60027e-06 4.4622713e-06 487.30277
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28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 2.3749106e-06 4.4580653e-06 730.9542
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29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 2.3993094e-06 2.1645558e-06 974.60552
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30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 2.787245e-06 4.7294171e-06 1218.2569
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31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 2.691321e-06 5.1697154e-06 1461.9083
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32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 2.9029135e-06 5.9089513e-06 1705.5598
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33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 2.6120766e-06 3.8685242e-06 1949.2111
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34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.5647131e-06 4.7043661e-06 2192.8625
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Loop time of 0.0540408 on 4 procs for 10 steps with 512 atoms
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Pair time (%) = 0.0404646 (74.8779)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0114999 (21.2801)
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Outpt time (%) = 0.00199848 (3.6981)
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Other time (%) = 7.77841e-05 (0.143936)
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Nlocal: 128 ave 164 max 100 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Nghost: 3073 ave 3101 max 3037 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 53248 ave 68224 max 41600 min
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Histogram: 1 0 0 2 0 0 0 0 0 1
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Total # of neighbors = 212992
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Ave neighs/atom = 416
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Neighbor list builds = 0
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Dangerous builds = 0
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## strain xy, measure s_xy: calculates C66
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fix 2 all deform 1 xy erate 0.0001 remap x
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compute perfxy all stress/atom pair
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compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
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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]
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run 10
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Memory usage per processor = 6.19291 Mbytes
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Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
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34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.8976957e-06 5.6758319e-06 2436.5139
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35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.1032622e-06 7.408283e-06 2436.5139
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36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63759 -0.00012251553 2436.5139
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37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27523 -0.00025164456 2436.5139
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38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91287 -0.00038452391 2436.5139
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39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.000513424 2436.5139
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40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064410321 2436.5139
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41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00077446789 2436.5139
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42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.0009043182 2436.5139
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43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.001034056 2436.5139
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44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011642879 2436.5139
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Loop time of 0.0501781 on 4 procs for 10 steps with 512 atoms
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Pair time (%) = 0.0406764 (81.0642)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00744313 (14.8334)
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Outpt time (%) = 0.0019834 (3.95273)
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Other time (%) = 7.51019e-05 (0.149671)
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Nlocal: 128 ave 152 max 112 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 3073 ave 3089 max 3049 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 53248 ave 63232 max 46592 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 212992
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Ave neighs/atom = 416
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Neighbor list builds = 0
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Dangerous builds = 0
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