forked from lijiext/lammps
402 lines
24 KiB
Groff
402 lines
24 KiB
Groff
LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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 2 by 2 MPI processor grid
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reading atoms ...
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1296 atoms
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mass 1 63.54
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group type1 type 1
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864 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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mass 2 16.00
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group type2 type 2
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432 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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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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Reading potential file ffield.comb with DATE: 2011-02-22
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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 c_q1 c_q2 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 element Cu O
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run 2
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Neighbor list info ...
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update every 20 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12.5
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ghost atom cutoff = 12.5
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binsize = 6.25, bins = 5 5 5
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair comb, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.411 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
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0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568
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1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568
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2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
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Loop time of 0.198435 on 4 procs for 2 steps with 1296 atoms
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Performance: 0.174 ns/day, 137.802 hours/ns, 10.079 timesteps/s
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92.9% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.043778 | 0.049896 | 0.064625 | 3.9 | 25.14
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0020771 | 0.016784 | 0.022921 | 6.6 | 8.46
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Output | 7.4863e-05 | 0.00012481 | 0.00026703 | 0.0 | 0.06
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Modify | 0.13153 | 0.13154 | 0.13155 | 0.0 | 66.29
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Other | | 8.988e-05 | | | 0.05
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Nlocal: 324 ave 324 max 324 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 4943 ave 4943 max 4943 min
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Histogram: 4 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: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 202608 ave 202608 max 202608 min
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Histogram: 4 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 not checked
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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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WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
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Per MPI rank memory allocation (min/avg/max) = 9.286 | 9.286 | 9.286 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
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2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568
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3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169
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4 1.0028587 -3.1396788 -3.1398083 0.3165719 -3.4563802 0.7961845 -1.592369 25.56876 25.56876 25.56876 16715.871
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5 1.0028587 -3.1898661 -3.1899956 0.26823211 -3.4582277 0.79593359 -1.5918672 25.54314 25.54314 25.54314 16665.673
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6 1.0028587 -3.2418712 -3.2420007 0.21802935 -3.46003 0.79567997 -1.5913599 25.51752 25.51752 25.51752 16615.576
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7 1.0028587 -3.2952659 -3.2953954 0.16641718 -3.4618126 0.79542651 -1.590853 25.4919 25.4919 25.4919 16565.579
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8 1.0028587 -3.3496093 -3.3497388 0.11386046 -3.4635993 0.79517586 -1.5903517 25.46628 25.46628 25.46628 16515.683
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9 1.0028587 -3.4044042 -3.4045337 0.060834938 -3.4653687 0.7949272 -1.5898544 25.44066 25.44066 25.44066 16465.887
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10 1.0028587 -3.4591871 -3.4593166 0.0077994909 -3.4671161 0.79468287 -1.5893657 25.41504 25.41504 25.41504 16416.191
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11 1.0028587 -3.513522 -3.5136516 -0.044749471 -3.4689021 0.79444783 -1.5888957 25.38942 25.38942 25.38942 16366.595
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12 1.0028587 -3.5669229 -3.5670525 -0.096284014 -3.4707685 0.79422383 -1.5884477 25.3638 25.3638 25.3638 16317.099
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13 1.0028587 -3.6188974 -3.6190269 -0.14629696 -3.4727299 0.79401234 -1.5880247 25.33818 25.33818 25.33818 16267.704
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14 1.0028587 -3.6689504 -3.66908 -0.19428069 -3.4747993 0.79381468 -1.5876294 25.31256 25.31256 25.31256 16218.408
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15 1.0028587 -3.7165899 -3.7167195 -0.23973186 -3.4769876 0.79363192 -1.5872638 25.28694 25.28694 25.28694 16169.211
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16 1.0028587 -3.7613321 -3.7614616 -0.28215725 -3.4793044 0.79346499 -1.58693 25.26132 25.26132 25.26132 16120.114
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17 1.0028587 -3.8027083 -3.8028378 -0.32108032 -3.4817575 0.79331465 -1.5866293 25.2357 25.2357 25.2357 16071.117
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18 1.0028587 -3.8402726 -3.8404022 -0.35604832 -3.4843538 0.79318151 -1.586363 25.21008 25.21008 25.21008 16022.219
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19 1.0028587 -3.873609 -3.8737385 -0.38663966 -3.4870989 0.79306609 -1.5861322 25.18446 25.18446 25.18446 15973.421
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20 1.0028587 -3.9023636 -3.9024931 -0.41247128 -3.4900218 0.79297061 -1.5859412 25.15884 25.15884 25.15884 15924.721
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21 1.0028587 -3.9264347 -3.9265643 -0.43319004 -3.4933742 0.7929094 -1.5858188 25.13322 25.13322 25.13322 15876.121
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22 1.0028587 -3.9452897 -3.9454192 -0.44839149 -3.4970277 0.79287195 -1.5857439 25.1076 25.1076 25.1076 15827.62
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23 1.0028587 -3.958699 -3.9588285 -0.45793805 -3.5008905 0.79285787 -1.5857157 25.08198 25.08198 25.08198 15779.217
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24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913
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25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914
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26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
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Loop time of 7.68847 on 4 procs for 24 steps with 1296 atoms
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97.8% CPU use with 4 MPI tasks x 1 OpenMP threads
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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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-3.04653512838 -3.96876869389 -3.96876869369
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Force two-norm initial, final = 32801.4 117.257
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Force max component initial, final = 18937.9 67.6917
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Final line search alpha, max atom move = 9.01671e-10 6.10357e-08
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Iterations, force evaluations = 24 53
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 1.2491 | 1.3017 | 1.3281 | 2.7 | 16.93
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Neigh | 0.019151 | 0.019765 | 0.020248 | 0.3 | 0.26
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Comm | 0.037999 | 0.064493 | 0.11782 | 12.3 | 0.84
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Output | 0.0011022 | 0.0016249 | 0.0031886 | 2.2 | 0.02
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Modify | 6.2904 | 6.2905 | 6.2907 | 0.0 | 81.82
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Other | | 0.01031 | | | 0.13
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Nlocal: 324 ave 328 max 318 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Nghost: 4943 ave 4949 max 4939 min
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Histogram: 2 0 0 0 0 0 1 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: 215568 ave 218192 max 211632 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 862272
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Ave neighs/atom = 665.333
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Neighbor list builds = 3
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Dangerous builds not checked
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min_modify dmax 0.2 line quadratic
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unfix 1
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fix 1 all nve
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run 1
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Per MPI rank memory allocation (min/avg/max) = 7.661 | 7.661 | 7.661 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume
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26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914
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27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914
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Loop time of 0.0626205 on 4 procs for 1 steps with 1296 atoms
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Performance: 0.276 ns/day, 86.973 hours/ns, 15.969 timesteps/s
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97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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Pair | 0.024917 | 0.025476 | 0.025981 | 0.2 | 40.68
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 9.3937e-05 | 0.00060064 | 0.0011597 | 0.0 | 0.96
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Output | 4.5061e-05 | 6.8903e-05 | 0.00013781 | 0.0 | 0.11
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Modify | 0.036391 | 0.036391 | 0.036393 | 0.0 | 58.11
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Other | | 8.357e-05 | | | 0.13
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Nlocal: 324 ave 328 max 318 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Nghost: 4943 ave 4949 max 4939 min
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Histogram: 2 0 0 0 0 0 1 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: 215568 ave 218192 max 211632 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 862272
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Ave neighs/atom = 665.333
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Neighbor list builds = 0
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Dangerous builds not checked
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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 NULL 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 (src/output.cpp:705)
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run 10
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Per MPI rank memory allocation (min/avg/max) = 8.036 | 8.036 | 8.036 Mbytes
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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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27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
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28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81
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29 25.035074 25.034573 25.034573 0 0 0 -87059995 -96445744 -96445673 -126501.16 -147663.09 -107878.31
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30 25.035324 25.034573 25.034573 0 0 0 -68136799 -86908913 -86908841 -126497.63 -147658.05 -107874.8
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31 25.035574 25.034573 25.034573 0 0 0 -49213405 -77372273 -77372200 -126494.09 -147653.02 -107871.3
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32 25.035825 25.034573 25.034573 0 0 0 -30289818 -67835826 -67835753 -126490.56 -147647.98 -107867.79
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33 25.036075 25.034573 25.034573 0 0 0 -11366046 -58299575 -58299501 -126487.03 -147642.95 -107864.28
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34 25.036325 25.034573 25.034573 0 0 0 7557907.5 -48763524 -48763449 -126483.5 -147637.91 -107860.77
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35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27
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36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76
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37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25
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Loop time of 0.296792 on 4 procs for 10 steps with 1296 atoms
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Performance: 0.582 ns/day, 41.221 hours/ns, 33.694 timesteps/s
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97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.26413 | 0.27686 | 0.29205 | 2.0 | 93.28
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00092983 | 0.016655 | 0.029568 | 8.3 | 5.61
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Output | 0.0028515 | 0.003047 | 0.0036252 | 0.6 | 1.03
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Modify | 0.00010395 | 0.00011069 | 0.00011992 | 0.0 | 0.04
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Other | | 0.0001195 | | | 0.04
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Nlocal: 324 ave 328 max 318 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Nghost: 4943 ave 4949 max 4939 min
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Histogram: 2 0 0 0 0 0 1 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: 215568 ave 218192 max 211632 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 862272
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Ave neighs/atom = 665.333
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Neighbor list builds = 0
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Dangerous builds not checked
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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 NULL 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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Per MPI rank memory allocation (min/avg/max) = 8.786 | 8.786 | 8.786 Mbytes
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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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37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
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38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74
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39 25.037076 25.034573 25.035074 0 0 0 92791365 -1081679.6 8300643.1 -126464.81 -147612.37 -107844.24
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40 25.037076 25.034573 25.035324 0 0 0 1.0232711e+08 8457831.4 27222756 -126460.25 -147606.97 -107841.74
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41 25.037076 25.034573 25.035574 0 0 0 1.1186264e+08 17997157 46145038 -126455.7 -147601.57 -107839.24
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42 25.037076 25.034573 25.035825 0 0 0 1.2139794e+08 27536295 65067481 -126451.14 -147596.17 -107836.73
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43 25.037076 25.034573 25.036075 0 0 0 1.3093301e+08 37075242 83990081 -126446.58 -147590.78 -107834.23
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44 25.037076 25.034573 25.036325 0 0 0 1.4046786e+08 46613995 1.0291283e+08 -126442.03 -147585.38 -107831.73
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45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23
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46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72
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47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22
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Loop time of 0.298517 on 4 procs for 10 steps with 1296 atoms
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Performance: 0.579 ns/day, 41.461 hours/ns, 33.499 timesteps/s
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97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.26417 | 0.27784 | 0.29233 | 1.9 | 93.07
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0020907 | 0.017109 | 0.030962 | 7.9 | 5.73
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Output | 0.0031412 | 0.003336 | 0.003916 | 0.6 | 1.12
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Modify | 0.00010443 | 0.00010878 | 0.00011301 | 0.0 | 0.04
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Other | | 0.0001191 | | | 0.04
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Nlocal: 324 ave 328 max 318 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Nghost: 4943 ave 4949 max 4939 min
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Histogram: 2 0 0 0 0 0 1 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: 215568 ave 218192 max 211632 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 862272
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Ave neighs/atom = 665.333
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Neighbor list builds = 0
|
|
Dangerous builds not checked
|
|
|
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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
|
|
compute perfyz all stress/atom NULL 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
|
|
Per MPI rank memory allocation (min/avg/max) = 9.552 | 9.552 | 9.552 Mbytes
|
|
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]
|
|
47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
|
|
48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72
|
|
49 25.037076 25.034573 25.037076 0 0 1.0014831e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -88830.837
|
|
50 25.037076 25.034573 25.037076 0 0 1.5022246e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.78 -69839.957
|
|
51 25.037076 25.034573 25.037076 0 0 2.0029661e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.77 -50849.077
|
|
52 25.037076 25.034573 25.037076 0 0 2.5037076e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.76 -31858.197
|
|
53 25.037076 25.034573 25.037076 0 0 3.0044492e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.76 -12867.317
|
|
54 25.037076 25.034573 25.037076 0 0 3.5051907e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 6123.563
|
|
55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443
|
|
56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323
|
|
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203
|
|
Loop time of 0.313155 on 4 procs for 10 steps with 1296 atoms
|
|
|
|
Performance: 0.552 ns/day, 43.494 hours/ns, 31.933 timesteps/s
|
|
95.4% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.26394 | 0.28147 | 0.29254 | 2.1 | 89.88
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.01504 | 0.027947 | 0.046101 | 7.0 | 8.92
|
|
Output | 0.0028515 | 0.0034934 | 0.0053933 | 1.9 | 1.12
|
|
Modify | 0.0001061 | 0.00010973 | 0.00011516 | 0.0 | 0.04
|
|
Other | | 0.0001362 | | | 0.04
|
|
|
|
Nlocal: 324 ave 328 max 318 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
Nghost: 4943 ave 4949 max 4939 min
|
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 215568 ave 218192 max 211632 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds not checked
|
|
|
|
## strain xy, measure s_xy: calculates C66
|
|
|
|
fix 2 all deform 1 xy erate 0.0001 remap x
|
|
compute perfxy all stress/atom NULL 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
|
|
Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes
|
|
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]
|
|
57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
|
|
58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083
|
|
59 25.037076 25.034573 25.037076 1.0013829e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -107434.78 -147563.72 82087.087
|
|
60 25.037076 25.034573 25.037076 1.5020744e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -88445.781 -147563.72 82087.09
|
|
61 25.037076 25.034573 25.037076 2.0027658e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -69456.779 -147563.71 82087.094
|
|
62 25.037076 25.034573 25.037076 2.5034573e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -50467.776 -147563.71 82087.098
|
|
63 25.037076 25.034573 25.037076 3.0041488e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -31478.773 -147563.7 82087.101
|
|
64 25.037076 25.034573 25.037076 3.5048402e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -12489.77 -147563.7 82087.105
|
|
65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109
|
|
66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113
|
|
67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116
|
|
Loop time of 0.298849 on 4 procs for 10 steps with 1296 atoms
|
|
|
|
Performance: 0.578 ns/day, 41.507 hours/ns, 33.462 timesteps/s
|
|
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.26403 | 0.27705 | 0.29235 | 2.0 | 92.71
|
|
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
|
Comm | 0.00092888 | 0.017273 | 0.030558 | 8.4 | 5.78
|
|
Output | 0.0032196 | 0.0042848 | 0.0053816 | 1.2 | 1.43
|
|
Modify | 0.00010204 | 0.00010765 | 0.0001123 | 0.0 | 0.04
|
|
Other | | 0.0001339 | | | 0.04
|
|
|
|
Nlocal: 324 ave 328 max 318 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
Nghost: 4943 ave 4949 max 4939 min
|
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 215568 ave 218192 max 211632 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
|
|
Total # of neighbors = 862272
|
|
Ave neighs/atom = 665.333
|
|
Neighbor list builds = 0
|
|
Dangerous builds not checked
|
|
Total wall time: 0:00:11
|