forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4628 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
009e6201de
commit
42c0678177
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@ -1,311 +0,0 @@
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LAMMPS (20 Aug 2010)
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# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
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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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read_data data.Cu2O
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triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
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1 by 1 by 1 processor grid
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1296 atoms
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mass 1 63.5
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mass 2 16.0
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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 Cu O
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neighbor 0.5 bin
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neigh_modify every 20 delay 0 check no
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol
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thermo_modify norm yes
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thermo 1
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fix 1 all nve
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fix 2 all qeq/comb 1 0.0001
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dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
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dump_modify 1 append yes element Cu O
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run 2
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Memory usage per processor = 5.52723 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
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0 1 -3.829214 -3.8293431 -1.1478494 -2.6814937 25.62 25.62 25.62 16816.568
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1 0.99910949 -3.8288107 -3.8289397 -0.98919398 -2.8397458 25.62 25.62 25.62 16816.568
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2 0.99716052 -3.8288117 -3.8289405 -0.98918925 -2.8397512 25.62 25.62 25.62 16816.568
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Loop time of 1.06923 on 1 procs for 2 steps with 1296 atoms
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Pair time (%) = 0.313538 (29.3238)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000249863 (0.0233685)
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Outpt time (%) = 0.0164599 (1.53942)
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Other time (%) = 0.73898 (69.1134)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 810432 ave 810432 max 810432 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol
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thermo_modify norm yes
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thermo 1
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unfix 1
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fix 1 all box/relax aniso 0.0 vmax 0.001
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minimize 1.0e-14 1.0e-20 1000 10000
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Memory usage per processor = 6.5657 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
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2 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568
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3 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568
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Loop time of 2.25395 on 1 procs for 1 steps with 1296 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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-3.83543488693 -3.83543488693 -3.83543488693
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Force two-norm initial, final = 23.8394 23.8394
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Force max component initial, final = 13.7501 13.7501
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Final line search alpha, max atom move = 1.77556e-08 2.44141e-07
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Iterations, force evaluations = 1 13
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Pair time (%) = 2.23947 (99.3578)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00154233 (0.0684279)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.0129333 (0.573804)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 810432 ave 810432 max 810432 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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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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thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol
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thermo_modify norm yes
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thermo 1
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unfix 1
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fix 1 all nve
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run 1
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Memory usage per processor = 5.53152 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
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3 0.99716052 -3.8353061 -3.8354349 -0.98078011 -2.8546548 25.62 25.62 25.62 16816.568
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4 0.99496464 -3.8321571 -3.8322856 -0.99348579 -2.8387999 25.62 25.62 25.62 16816.568
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Loop time of 0.483416 on 1 procs for 1 steps with 1296 atoms
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Pair time (%) = 0.158201 (32.7257)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000115871 (0.0239693)
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Outpt time (%) = 0.00830197 (1.71736)
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Other time (%) = 0.316797 (65.533)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 810432 ave 810432 max 810432 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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Neighbor list builds = 0
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Dangerous builds = 0
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unfix 1
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unfix 2
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undump 1
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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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run 10
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Memory usage per processor = 5.53225 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 25.62 25.62 25.62 0 0 0 -21726041 -21723954 -21725372 -83549.539 -87604.182 -73307.259
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5 25.620256 25.62 25.62 0 0 0 -21726041 -21723954 -21725372 -83549.539 -87604.182 -73307.259
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6 25.620512 25.62 25.62 0 0 0 -21482181 -21660885 -21662304 -83548.124 -87602.629 -73302.267
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7 25.620769 25.62 25.62 0 0 0 -21238323 -21597822 -21599240 -83546.708 -87601.076 -73297.276
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8 25.621025 25.62 25.62 0 0 0 -20994465 -21534763 -21536182 -83545.293 -87599.524 -73292.284
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9 25.621281 25.62 25.62 0 0 0 -20750609 -21471710 -21473129 -83543.878 -87597.971 -73287.293
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10 25.621537 25.62 25.62 0 0 0 -20506753 -21408662 -21410080 -83542.462 -87596.419 -73282.303
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11 25.621793 25.62 25.62 0 0 0 -20262899 -21345619 -21347037 -83541.046 -87594.868 -73277.312
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12 25.62205 25.62 25.62 0 0 0 -20019045 -21282580 -21283999 -83539.631 -87593.316 -73272.322
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13 25.622306 25.62 25.62 0 0 0 -19775193 -21219547 -21220966 -83538.215 -87591.764 -73267.332
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14 25.622562 25.62 25.62 0 0 0 -19531341 -21156519 -21157938 -83536.8 -87590.211 -73262.342
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Loop time of 1.71503 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.70735 (99.5524)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00122905 (0.0716634)
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Outpt time (%) = 0.00573516 (0.334406)
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Other time (%) = 0.000711918 (0.0415105)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 810432 ave 810432 max 810432 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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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 = 6.04934 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 25.622562 25.62 25.62 0 0 0 -19287491 -21093496 -21094915 -83535.385 -87588.659 -73257.353
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15 25.622562 25.62 25.620256 0 0 0 -19287491 -21093496 -21094915 -83535.385 -87588.659 -73257.353
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16 25.622562 25.62 25.620512 0 0 0 -19224467 -21030439 -20851099 -83529.627 -87587.105 -73256.13
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17 25.622562 25.62 25.620769 0 0 0 -19161448 -20967388 -20607285 -83523.869 -87585.551 -73254.908
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18 25.622562 25.62 25.621025 0 0 0 -19098433 -20904341 -20363471 -83518.112 -87583.996 -73253.685
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19 25.622562 25.62 25.621281 0 0 0 -19035424 -20841299 -20119659 -83512.355 -87582.442 -73252.462
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20 25.622562 25.62 25.621537 0 0 0 -18972420 -20778263 -19875848 -83506.599 -87580.887 -73251.24
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21 25.622562 25.62 25.621793 0 0 0 -18909421 -20715231 -19632037 -83500.844 -87579.333 -73250.017
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22 25.622562 25.62 25.62205 0 0 0 -18846427 -20652205 -19388228 -83495.088 -87577.778 -73248.794
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23 25.622562 25.62 25.622306 0 0 0 -18783438 -20589183 -19144420 -83489.334 -87576.223 -73247.571
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24 25.622562 25.62 25.622562 0 0 0 -18720454 -20526167 -18900613 -83483.579 -87574.668 -73246.348
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Loop time of 1.71457 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.70702 (99.5597)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00125837 (0.073393)
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Outpt time (%) = 0.00560689 (0.327015)
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Other time (%) = 0.0006845 (0.0399226)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 810432 ave 810432 max 810432 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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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 = 6.56643 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 25.622562 25.62 25.622562 0 0 0 -18657475 -20463156 -18656806 -83477.825 -87573.114 -73245.125
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25 25.622562 25.62 25.622562 0 0 5.1245124e-07 -18657475 -20463156 -18656806 -83477.825 -87573.114 -73245.125
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26 25.622562 25.62 25.622562 0 0 1.0249025e-06 -18657475 -20463156 -18656806 -83477.821 -87573.108 -73010.392
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27 25.622562 25.62 25.622562 0 0 1.5373537e-06 -18657475 -20463156 -18656806 -83477.816 -87573.103 -72775.659
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28 25.622562 25.62 25.622562 0 0 2.049805e-06 -18657475 -20463156 -18656806 -83477.812 -87573.097 -72540.926
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29 25.622562 25.62 25.622562 0 0 2.5622562e-06 -18657475 -20463156 -18656806 -83477.808 -87573.092 -72306.193
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30 25.622562 25.62 25.622562 0 0 3.0747074e-06 -18657475 -20463156 -18656806 -83477.804 -87573.086 -72071.46
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31 25.622562 25.62 25.622562 0 0 3.5871587e-06 -18657475 -20463156 -18656806 -83477.8 -87573.08 -71836.727
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32 25.622562 25.62 25.622562 0 0 4.0996099e-06 -18657475 -20463156 -18656806 -83477.795 -87573.075 -71601.994
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33 25.622562 25.62 25.622562 0 0 4.6120612e-06 -18657475 -20463156 -18656806 -83477.791 -87573.069 -71367.261
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34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.787 -87573.064 -71132.528
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Loop time of 1.71546 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.70773 (99.5491)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00118756 (0.0692271)
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Outpt time (%) = 0.00583315 (0.340034)
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Other time (%) = 0.000713587 (0.0415974)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 810432 ave 810432 max 810432 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 810432
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Ave neighs/atom = 625.333
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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 = 7.08352 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 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.783 -87573.058 -70897.795
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35 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 -18657475 -20463156 -18656806 -83477.783 -87573.058 -70897.795
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36 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -83243.086 -87573.055 -70897.789
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37 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -83008.389 -87573.052 -70897.783
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38 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82773.692 -87573.048 -70897.777
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39 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82538.995 -87573.045 -70897.771
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40 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82304.298 -87573.042 -70897.765
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41 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -82069.601 -87573.039 -70897.759
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42 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81834.904 -87573.035 -70897.753
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43 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81600.207 -87573.032 -70897.747
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44 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 -18657475 -20463156 -18656806 -81365.51 -87573.029 -70897.741
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Loop time of 1.71539 on 1 procs for 10 steps with 1296 atoms
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Pair time (%) = 1.70771 (99.5524)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00123024 (0.0717178)
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Outpt time (%) = 0.00571179 (0.332973)
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Other time (%) = 0.000736237 (0.0429195)
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Nlocal: 1296 ave 1296 max 1296 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 8243 ave 8243 max 8243 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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||||
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
|
||||
|
|
@ -1,311 +0,0 @@
|
|||
LAMMPS (20 Aug 2010)
|
||||
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
|
||||
|
||||
units metal
|
||||
atom_style charge
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
read_data data.Cu2O
|
||||
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
|
||||
1 by 2 by 2 processor grid
|
||||
1296 atoms
|
||||
mass 1 63.5
|
||||
mass 2 16.0
|
||||
|
||||
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 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 append yes element Cu O
|
||||
|
||||
run 2
|
||||
Memory usage per processor = 2.89174 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
|
||||
0 1 -3.829214 -3.8293431 -1.1478494 -2.6814937 25.62 25.62 25.62 16816.568
|
||||
1 0.99856549 -3.8247839 -3.8249129 -0.98856777 -2.8363451 25.62 25.62 25.62 16816.568
|
||||
2 0.99567536 -3.8247849 -3.8249135 -0.98856242 -2.8363511 25.62 25.62 25.62 16816.568
|
||||
Loop time of 0.283128 on 4 procs for 2 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.0761476 (26.8951)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00257343 (0.908929)
|
||||
Outpt time (%) = 0.017866 (6.31021)
|
||||
Other time (%) = 0.186541 (65.8857)
|
||||
|
||||
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
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol
|
||||
thermo_modify norm yes
|
||||
thermo 1
|
||||
|
||||
unfix 1
|
||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||
minimize 1.0e-14 1.0e-20 1000 10000
|
||||
Memory usage per processor = 3.83986 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
|
||||
2 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568
|
||||
3 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568
|
||||
Loop time of 0.582395 on 4 procs for 1 steps with 1296 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = linesearch alpha is zero
|
||||
Energy initial, next-to-last, final =
|
||||
-3.83526822048 -3.83526822048 -3.83526822048
|
||||
Force two-norm initial, final = 24.0512 24.0512
|
||||
Force max component initial, final = 13.892 13.892
|
||||
Final line search alpha, max atom move = 1.75742e-08 2.44141e-07
|
||||
Iterations, force evaluations = 1 13
|
||||
|
||||
Pair time (%) = 0.543527 (93.3262)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0210947 (3.62207)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.0177733 (3.05175)
|
||||
|
||||
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
|
||||
|
||||
thermo_style custom step temp etotal pe evdwl ecoul lx ly lz vol
|
||||
thermo_modify norm yes
|
||||
thermo 1
|
||||
unfix 1
|
||||
fix 1 all nve
|
||||
run 1
|
||||
Memory usage per processor = 2.89244 Mbytes
|
||||
Step Temp TotEng PotEng E_vdwl E_coul Lx Ly Lz Volume
|
||||
3 0.99567536 -3.8351396 -3.8352682 -0.97470326 -2.860565 25.62 25.62 25.62 16816.568
|
||||
4 0.99345143 -3.8298017 -3.82993 -0.99430003 -2.83563 25.62 25.62 25.62 16816.568
|
||||
Loop time of 0.131975 on 4 procs for 1 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.0390449 (29.5852)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0017758 (1.34556)
|
||||
Outpt time (%) = 0.00901824 (6.83332)
|
||||
Other time (%) = 0.0821356 (62.2359)
|
||||
|
||||
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]
|
||||
run 10
|
||||
Memory usage per processor = 2.97812 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||
4 25.62 25.62 25.62 0 0 0 -21746646 -21740667 -21741827 -70786.767 -93074.742 -74160.519
|
||||
5 25.620256 25.62 25.62 0 0 0 -21746646 -21740667 -21741827 -70786.767 -93074.742 -74160.519
|
||||
6 25.620512 25.62 25.62 0 0 0 -21502725 -21677635 -21678795 -70785.42 -93073.091 -74155.594
|
||||
7 25.620769 25.62 25.62 0 0 0 -21258805 -21614609 -21615768 -70784.073 -93071.441 -74150.67
|
||||
8 25.621025 25.62 25.62 0 0 0 -21014886 -21551587 -21552747 -70782.726 -93069.792 -74145.746
|
||||
9 25.621281 25.62 25.62 0 0 0 -20770968 -21488571 -21489730 -70781.379 -93068.143 -74140.823
|
||||
10 25.621537 25.62 25.62 0 0 0 -20527050 -21425559 -21426719 -70780.032 -93066.493 -74135.901
|
||||
11 25.621793 25.62 25.62 0 0 0 -20283134 -21362553 -21363712 -70778.685 -93064.844 -74130.978
|
||||
12 25.62205 25.62 25.62 0 0 0 -20039219 -21299551 -21300711 -70777.338 -93063.196 -74126.055
|
||||
13 25.622306 25.62 25.62 0 0 0 -19795305 -21236555 -21237715 -70775.991 -93061.546 -74121.133
|
||||
14 25.622562 25.62 25.62 0 0 0 -19551392 -21173564 -21174723 -70774.644 -93059.897 -74116.211
|
||||
Loop time of 0.454987 on 4 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.417214 (91.6981)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0204811 (4.50146)
|
||||
Outpt time (%) = 0.0166161 (3.652)
|
||||
Other time (%) = 0.000675619 (0.148492)
|
||||
|
||||
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 = 3.45218 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||
14 25.622562 25.62 25.62 0 0 0 -19307480 -21110577 -21111737 -70773.297 -93058.247 -74111.289
|
||||
15 25.622562 25.62 25.620256 0 0 0 -19307480 -21110577 -21111737 -70773.297 -93058.247 -74111.289
|
||||
16 25.622562 25.62 25.620512 0 0 0 -19244493 -21047558 -20867860 -70767.49 -93056.598 -74110.079
|
||||
17 25.622562 25.62 25.620769 0 0 0 -19181510 -20984543 -20623984 -70761.684 -93054.948 -74108.869
|
||||
18 25.622562 25.62 25.621025 0 0 0 -19118533 -20921533 -20380109 -70755.878 -93053.298 -74107.659
|
||||
19 25.622562 25.62 25.621281 0 0 0 -19055560 -20858528 -20136235 -70750.072 -93051.649 -74106.449
|
||||
20 25.622562 25.62 25.621537 0 0 0 -18992593 -20795528 -19892363 -70744.267 -93049.999 -74105.239
|
||||
21 25.622562 25.62 25.621793 0 0 0 -18929631 -20732534 -19648491 -70738.463 -93048.348 -74104.029
|
||||
22 25.622562 25.62 25.62205 0 0 0 -18866674 -20669544 -19404620 -70732.659 -93046.698 -74102.819
|
||||
23 25.622562 25.62 25.622306 0 0 0 -18803721 -20606559 -19160750 -70726.855 -93045.048 -74101.609
|
||||
24 25.622562 25.62 25.622562 0 0 0 -18740774 -20543580 -18916881 -70721.052 -93043.398 -74100.398
|
||||
Loop time of 0.45449 on 4 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.417112 (91.7759)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0202234 (4.44969)
|
||||
Outpt time (%) = 0.0165236 (3.63564)
|
||||
Other time (%) = 0.000630558 (0.13874)
|
||||
|
||||
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 = 3.92624 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||
24 25.622562 25.62 25.622562 0 0 0 -18677832 -20480605 -18673014 -70715.249 -93041.748 -74099.188
|
||||
25 25.622562 25.62 25.622562 0 0 5.1245124e-07 -18677832 -20480605 -18673014 -70715.249 -93041.748 -74099.188
|
||||
26 25.622562 25.62 25.622562 0 0 1.0249025e-06 -18677832 -20480605 -18673014 -70715.244 -93041.743 -73864.49
|
||||
27 25.622562 25.62 25.622562 0 0 1.5373537e-06 -18677832 -20480605 -18673014 -70715.24 -93041.738 -73629.792
|
||||
28 25.622562 25.62 25.622562 0 0 2.049805e-06 -18677832 -20480605 -18673014 -70715.235 -93041.733 -73395.093
|
||||
29 25.622562 25.62 25.622562 0 0 2.5622562e-06 -18677832 -20480605 -18673014 -70715.231 -93041.728 -73160.395
|
||||
30 25.622562 25.62 25.622562 0 0 3.0747074e-06 -18677832 -20480605 -18673014 -70715.226 -93041.723 -72925.696
|
||||
31 25.622562 25.62 25.622562 0 0 3.5871587e-06 -18677832 -20480605 -18673014 -70715.222 -93041.718 -72690.998
|
||||
32 25.622562 25.62 25.622562 0 0 4.0996099e-06 -18677832 -20480605 -18673014 -70715.217 -93041.713 -72456.3
|
||||
33 25.622562 25.62 25.622562 0 0 4.6120612e-06 -18677832 -20480605 -18673014 -70715.213 -93041.708 -72221.601
|
||||
34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18677832 -20480605 -18673014 -70715.208 -93041.702 -71986.903
|
||||
Loop time of 0.453631 on 4 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.416858 (91.8936)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.020052 (4.42033)
|
||||
Outpt time (%) = 0.0161096 (3.55125)
|
||||
Other time (%) = 0.000611365 (0.134771)
|
||||
|
||||
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 = 4.4003 Mbytes
|
||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||
34 25.622562 25.62 25.622562 0 0 5.1245124e-06 -18677832 -20480605 -18673014 -70715.204 -93041.697 -71752.205
|
||||
35 25.622562 25.62 25.622562 5.124e-07 0 5.1245124e-06 -18677832 -20480605 -18673014 -70715.204 -93041.697 -71752.205
|
||||
36 25.622562 25.62 25.622562 1.0248e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70480.541 -93041.694 -71752.198
|
||||
37 25.622562 25.62 25.622562 1.5372e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70245.879 -93041.691 -71752.192
|
||||
38 25.622562 25.62 25.622562 2.0496e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -70011.217 -93041.688 -71752.186
|
||||
39 25.622562 25.62 25.622562 2.562e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69776.555 -93041.684 -71752.179
|
||||
40 25.622562 25.62 25.622562 3.0744e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69541.892 -93041.681 -71752.173
|
||||
41 25.622562 25.62 25.622562 3.5868e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69307.23 -93041.678 -71752.166
|
||||
42 25.622562 25.62 25.622562 4.0992e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -69072.568 -93041.675 -71752.16
|
||||
43 25.622562 25.62 25.622562 4.6116e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -68837.906 -93041.671 -71752.154
|
||||
44 25.622562 25.62 25.622562 5.124e-06 0 5.1245124e-06 -18677832 -20480605 -18673014 -68603.243 -93041.668 -71752.147
|
||||
Loop time of 0.454455 on 4 procs for 10 steps with 1296 atoms
|
||||
|
||||
Pair time (%) = 0.416851 (91.7254)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.0202795 (4.46238)
|
||||
Outpt time (%) = 0.0167049 (3.6758)
|
||||
Other time (%) = 0.000620067 (0.136442)
|
||||
|
||||
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
|
||||
Loading…
Reference in New Issue