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a04f267b54496befccb9082f31f01ff8f33e0e0c
lammps/examples/USER/atc/hardy/eshelby_static.screen
jzimmer a04f267b54 ATC version 2.0, date: Aug22 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-22 23:31:13 +00:00

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LAMMPS (24 Aug 2013)
log eshelby_static.log
units metal
dimension 3
boundary p p p
atom_style atomic
# create system
#lattice fcc 3.615 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
#lattice fcc 3.615 origin 0.2 0.2 0.2 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
lattice fcc 4.08 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 4.08 4.08 4.08
region SYSTEM block -10 10 -10 10 0 3
region UPPER block -10 10 0 10 0 3
region LOWER block -10 0 -10 10 0 3
create_box 1 SYSTEM
Created orthogonal box = (-40.8 -40.8 0) to (40.8 40.8 12.24)
2 by 2 by 1 MPI processor grid
create_atoms 1 region SYSTEM
Created 4800 atoms
mass 1 63.55
group internal region SYSTEM
4800 atoms in group internal
group upper region UPPER
2400 atoms in group upper
group lower region LOWER
2400 atoms in group lower
#pair_style eam
#pair_coeff * * ../../../../potentials/Cu_u3.eam
#pair_style lj/smooth 8.0 10.0
#pair_coeff * * 10.0 1.5
pair_style lj/smooth/linear 5.456108274435118
pair_coeff * * 0.7242785984051078 2.598146797350056
# define region
region abovecrack block -2.01 2.01 0 8 INF INF units lattice
group abovecrack region abovecrack
384 atoms in group abovecrack
region belowcrack block -2.01 2.01 -8 0 INF INF units lattice
group belowcrack region belowcrack
384 atoms in group belowcrack
neighbor 1.0 bin
neigh_modify delay 1000000
neigh_modify exclude group abovecrack belowcrack
thermo 10
compute_modify thermo_temp extra 0
region FORCECHECK block -6 0 6 10 0 3
group FORCECHECK region FORCECHECK
288 atoms in group FORCECHECK
compute fxsum FORCECHECK reduce sum fx
compute fysum FORCECHECK reduce sum fy
compute fzsum FORCECHECK reduce sum fz
thermo_style custom step ke pe press c_fxsum c_fysum c_fzsum
thermo_modify format 1 %4i format 2 %3.1g format 3 %20.16g
timestep 0.0
# (1) minimize the system to get a relaxed configuration
min_modify line quadratic
variable tol equal 1.e-11
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
Memory usage per processor = 2.89514 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
0 0 -18803.88531507588 157.04581 3.4067194e-13 7.5394552e-14 -1.1171619e-15
10 0 -18804.05078386973 -167.23257 0.0038622644 -0.02973841 -2.7822961e-14
20 0 -18804.05398912934 -154.10675 -0.02209957 -0.079098411 -7.7483013e-14
30 0 -18804.05486888189 -133.48818 -0.013415553 0.039069634 1.3330819e-13
40 0 -18804.05508909051 -129.97657 -0.025714944 -0.00039124981 2.825702e-14
50 0 -18804.05511094083 -130.96286 0.00017302887 -0.00041936437 2.8474273e-14
60 0 -18804.05511286108 -130.04134 -8.0562031e-06 0.00040854586 1.4817637e-13
70 0 -18804.05511296557 -129.72642 2.4196188e-05 -8.3754634e-05 -8.2968141e-14
80 0 -18804.05511297355 -129.64952 -2.8214304e-05 0.00016439854 -1.7192415e-13
90 0 -18804.05511297455 -129.62765 -2.763398e-05 -1.3852197e-05 -1.0552489e-13
100 0 -18804.05511297478 -129.61925 -5.0791248e-06 -1.5172318e-05 -1.473598e-13
110 0 -18804.05511297482 -129.61875 -2.3891669e-07 4.3035847e-06 -8.2480275e-14
120 0 -18804.05511297477 -129.61941 4.1478414e-07 -2.9139069e-07 2.8750763e-14
130 0 -18804.05511297506 -129.61928 -8.2070128e-08 -1.155778e-08 1.8408353e-14
140 0 -18804.05511297482 -129.61924 -4.4570566e-08 2.6123951e-08 1.3097633e-13
150 0 -18804.05511297488 -129.61922 -2.699227e-08 2.1606944e-08 -1.1053083e-13
160 0 -18804.055112975 -129.61922 6.8667407e-09 9.0120222e-09 -7.0315769e-14
170 0 -18804.05511297498 -129.61922 3.88537e-09 3.1573261e-09 -1.5273464e-13
180 0 -18804.0551129748 -129.61922 3.7525026e-10 -2.6212562e-10 9.9078408e-14
190 0 -18804.05511297483 -129.61922 5.6720697e-12 8.8140874e-12 -4.9151834e-14
200 0 -18804.05511297479 -129.61922 -5.3396542e-11 3.7182177e-11 1.0315588e-13
210 0 -18804.05511297483 -129.61922 -7.4321343e-12 3.6389846e-12 1.5270715e-13
217 0 -18804.05511297483 -129.61922 -8.7495582e-13 -9.0918848e-13 -1.5813771e-13
Loop time of 1.26473 on 4 procs for 217 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18803.8853151 -18804.055113 -18804.055113
Force two-norm initial, final = 2.91621 9.94487e-12
Force max component initial, final = 0.331329 4.98176e-13
Final line search alpha, max atom move = 1 4.98176e-13
Iterations, force evaluations = 217 434
Pair time (%) = 1.06716 (84.3788)
Neigh time (%) = 0 (0)
Comm time (%) = 0.150986 (11.9382)
Outpt time (%) = 0.00231534 (0.18307)
Other time (%) = 0.0442641 (3.49989)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 46555.5 ave 46908 max 46203 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 186222
Ave neighs/atom = 38.7963
Neighbor list builds = 0
Dangerous builds = 0
write_restart eshelby.restart
System init for write_restart ...
# (2) pull crack apart
reset_timestep 0
fix PK1 internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 6
# NOTE tune this relative to lattice size
fix_modify PK1 mesh create 10 10 1 SYSTEM p f p
ATC: created uniform mesh with 242 nodes, 110 unique nodes, and 100 elements
fix_modify PK1 fields none
fix_modify PK1 fields add mass_density internal_energy temperature stress displacement
fix_modify PK1 fields add eshelby_stress transformed_stress
fix_modify PK1 gradients add displacement
fix_modify PK1 set reference_potential_energy
fix_modify PK1 output eshelby_staticFE 1 text binary tensor_components
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
#fix_modify PK1 on_the_fly
#-- make concentric loops around one/both of the crack tips
#-- & another around undefected material (loop0)
fix_modify PK1 mesh create_faceset loop0 box -6 0 6 10 -INF INF outward
ATC: created faceset loop0 with 10 faces
fix_modify PK1 output boundary_integral eshelby_stress faceset loop0
fix_modify PK1 output boundary_integral stress faceset loop0
fix_modify PK1 output boundary_integral internal_energy faceset loop0
#fix_modify PK1 output boundary_integral displacement_gradient faceset loop0
fix_modify PK1 mesh create_faceset loop1 box -6 0 -2 2 -INF INF outward
ATC: created faceset loop1 with 10 faces
fix_modify PK1 output boundary_integral eshelby_stress faceset loop1
fix_modify PK1 output boundary_integral stress faceset loop1
fix_modify PK1 output boundary_integral internal_energy faceset loop1
#fix_modify PK1 output boundary_integral displacement_gradient faceset loop1
fix_modify PK1 mesh create_faceset loop2 box -8 0 -4 4 -INF INF outward
ATC: created faceset loop2 with 16 faces
fix_modify PK1 output boundary_integral eshelby_stress faceset loop2
fix_modify PK1 output boundary_integral stress faceset loop2
fix_modify PK1 output boundary_integral internal_energy faceset loop2
#fix_modify PK1 output boundary_integral displacement_gradient faceset loop2
fix_modify PK1 mesh create_faceset loop3 box -10 0 -6 6 -INF INF outward
ATC: created faceset loop3 with 22 faces
fix_modify PK1 output boundary_integral eshelby_stress faceset loop3
fix_modify PK1 output boundary_integral stress faceset loop3
fix_modify PK1 output boundary_integral internal_energy faceset loop3
#fix_modify PK1 output boundary_integral displacement_gradient faceset loop3
fix_modify PK1 mesh create_faceset loop4 box 0 8 -6 6 -INF INF outward
ATC: created faceset loop4 with 20 faces
fix_modify PK1 output boundary_integral eshelby_stress faceset loop4
fix_modify PK1 output boundary_integral stress faceset loop4
fix_modify PK1 output boundary_integral internal_energy faceset loop4
#fix_modify PK1 output boundary_integral displacement_gradient faceset loop4
#-- compute across crack jumps in displacement
#fix PK1upper internal atc hardy
#fix_modify PK1upper mesh create 10 5 1 UPPER p f p
#fix_modify PK1upper fields none
#fix_modify PK1upper fields add displacement
#fix PK1lower lower atc hardy
#fix_modify PK1lower mesh create 10 5 1 LOWER p f p
#fix_modify PK1lower fields none
#fix_modify PK1lower fields add displacement
# initial (1)
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
0 0 -18804.05511297483 -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13
1 0 -18804.05511297483 -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13
Loop time of 0.120985 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.0027563 (2.27821)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000333011 (0.27525)
Outpt time (%) = 0.000164926 (0.136319)
Other time (%) = 0.117731 (97.3102)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 46429.5 ave 46491 max 46397 min
Histogram: 2 0 0 1 0 0 0 0 0 1
FullNghs: 92859 ave 92859 max 92859 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 371436
Ave neighs/atom = 77.3825
Neighbor list builds = 0
Dangerous builds = 0
# increment (2)
variable L equal 20
variable n equal 10
variable i loop $n
variable i loop 10
# NOTE this does not generate KE
# NOTE crack is complete at i =8 / 10
variable s equal 0.08*$L/$n
variable s equal 0.08*20/$n
variable s equal 0.08*20/10
label loop_i
variable strain equal $i*$s
variable strain equal 1*$s
variable strain equal 1*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 1, total strain 0.16000000000000000333
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 41.4528 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1 0 -18796.24699487574 -27029.118 0.0043960333 -0.0014055346 -2.1929333e-13
10 0 -18796.59340724873 -25837.901 0.003228698 -0.0079514347 2.0472166e-13
20 0 -18796.6674229111 -25563.184 -0.41208254 0.60939356 -2.0133201e-14
30 0 -18796.68137488175 -25530.748 -0.10427399 0.046278834 1.8345742e-13
40 0 -18796.68416289275 -25532.787 0.037932219 6.742707e-05 -8.1854662e-14
50 0 -18796.68482000328 -25530.1 -0.017743055 -0.022407353 1.3725132e-13
60 0 -18796.68490342712 -25529.455 -0.0020694891 -0.00021194339 8.87658e-15
70 0 -18796.68490563928 -25529.029 -0.00025956468 0.00076638248 6.737666e-15
80 0 -18796.68490592246 -25528.794 0.00018670711 0.00010345638 2.3358052e-14
90 0 -18796.68490596423 -25528.665 5.7402299e-05 -0.00011112274 3.9048625e-14
100 0 -18796.68490596863 -25528.714 4.3186467e-05 -1.5316686e-05 -1.7127619e-13
110 0 -18796.68490597046 -25528.743 -1.6546701e-05 2.5136036e-06 4.4969237e-14
120 0 -18796.68490597065 -25528.748 -7.9352058e-06 1.4659191e-06 4.516873e-14
130 0 -18796.68490597036 -25528.748 4.8463939e-07 -6.647491e-07 -8.9565508e-14
140 0 -18796.68490597038 -25528.747 1.4258574e-07 2.4166009e-07 -1.0210062e-13
150 0 -18796.6849059704 -25528.746 -1.5186279e-07 3.3560936e-07 4.9280025e-14
160 0 -18796.68490597036 -25528.746 -1.3274959e-07 -7.2180252e-08 -7.3246964e-14
170 0 -18796.6849059705 -25528.746 -2.2715599e-08 -5.7380609e-09 3.1984831e-14
180 0 -18796.68490597034 -25528.746 9.6442526e-09 6.3084056e-09 1.0609569e-14
190 0 -18796.68490597043 -25528.746 -3.5484652e-11 2.9988142e-09 -2.1633736e-14
200 0 -18796.68490597063 -25528.746 -5.2937969e-10 -7.7295492e-10 -5.912458e-14
210 0 -18796.68490597045 -25528.746 3.0338545e-10 4.6398359e-10 3.7685133e-14
220 0 -18796.68490597037 -25528.746 1.5461683e-10 -8.041256e-11 -4.610895e-15
230 0 -18796.6849059705 -25528.746 -9.2570447e-12 -6.5234379e-11 -5.6801785e-14
240 0 -18796.68490597055 -25528.746 -1.9896646e-11 3.3817194e-11 9.6343072e-14
249 0 -18796.68490597057 -25528.746 3.4677051e-13 6.539951e-12 -8.5036145e-15
Loop time of 1.34122 on 4 procs for 248 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18796.2469949 -18796.684906 -18796.684906
Force two-norm initial, final = 1.3176 9.93035e-12
Force max component initial, final = 0.199684 4.01235e-13
Final line search alpha, max atom move = 1 4.01235e-13
Iterations, force evaluations = 248 496
Pair time (%) = 1.16483 (86.849)
Neigh time (%) = 0 (0)
Comm time (%) = 0.123856 (9.23462)
Outpt time (%) = 0.00256711 (0.191402)
Other time (%) = 0.04996 (3.72497)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 38613 ave 38650 max 38593 min
Histogram: 1 1 1 0 0 0 0 0 0 1
FullNghs: 77226 ave 77226 max 77226 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 308904
Ave neighs/atom = 64.355
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
249 0 -18796.68490597057 -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15
250 0 -18796.68490597057 -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15
Loop time of 0.139842 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00263202 (1.88214)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000441372 (0.315622)
Outpt time (%) = 0.00713122 (5.09948)
Other time (%) = 0.129637 (92.7028)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 39234 ave 39251 max 39210 min
Histogram: 1 0 0 0 0 1 0 1 0 1
FullNghs: 78468 ave 78468 max 78468 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 313872
Ave neighs/atom = 65.39
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 2*$s
variable strain equal 2*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 2, total strain 0.32000000000000000666
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 42.1056 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
250 0 -18774.7608425896 -50163.01 0.022793727 -0.0011966205 -6.9763639e-14
260 0 -18775.11815298796 -48920.946 -0.0020464819 0.054982281 -1.2962201e-13
270 0 -18775.18252080679 -48678.889 -0.34679638 0.69588603 -1.2788208e-13
280 0 -18775.19462114314 -48656.554 -0.076015057 0.089569497 -1.744941e-13
290 0 -18775.19691196808 -48656.927 0.035624013 0.00032299188 7.0958864e-14
300 0 -18775.19746441122 -48656.203 -0.017029282 -0.019207942 -1.6668958e-13
310 0 -18775.19753012962 -48655.78 -0.00092746818 -0.00063117528 -4.9509008e-14
320 0 -18775.1975322318 -48655.465 -0.00035233821 0.00035846818 1.1448481e-13
330 0 -18775.19753254089 -48655.282 0.00031000783 4.2978579e-05 4.7592139e-14
340 0 -18775.19753260198 -48655.198 0.00012092645 -0.0001956234 -6.6075617e-14
350 0 -18775.19753260996 -48655.259 8.355958e-05 -6.1522389e-05 -2.3907959e-14
360 0 -18775.19753261247 -48655.294 -3.6272959e-05 -3.2757726e-05 6.0155006e-14
370 0 -18775.19753261278 -48655.307 -1.201859e-06 1.8229791e-06 7.0894679e-14
380 0 -18775.19753261278 -48655.306 3.3337492e-07 -1.4066916e-06 6.4266301e-14
390 0 -18775.19753261297 -48655.305 -1.9304843e-07 3.1853504e-07 -7.5422307e-14
400 0 -18775.1975326128 -48655.305 -4.3810387e-07 3.5975388e-07 -2.9199212e-13
410 0 -18775.19753261264 -48655.305 -7.4599947e-08 -2.1594499e-08 1.7863662e-13
420 0 -18775.19753261279 -48655.305 -9.5193689e-08 -3.6461161e-08 -2.0470257e-13
430 0 -18775.19753261263 -48655.305 4.6607151e-08 8.6445473e-09 9.6754202e-14
440 0 -18775.1975326129 -48655.305 2.4237351e-09 -1.2429845e-09 1.0966575e-13
450 0 -18775.19753261285 -48655.305 8.1342633e-10 -5.063303e-10 -7.5980888e-15
460 0 -18775.19753261275 -48655.305 -1.1228805e-10 1.0966651e-09 -1.9831879e-13
470 0 -18775.1975326128 -48655.305 3.6006653e-10 -4.1751033e-10 7.1487954e-14
480 0 -18775.1975326128 -48655.305 -7.0608855e-11 -7.7232654e-11 1.1836886e-13
490 0 -18775.19753261282 -48655.305 -2.1050048e-11 2.8067392e-11 6.9531186e-14
500 0 -18775.19753261291 -48655.305 -1.3303657e-12 1.0812714e-11 -3.0850322e-14
502 0 -18775.19753261292 -48655.305 -2.2029077e-12 8.0001559e-12 7.7080703e-14
Loop time of 1.40594 on 4 procs for 252 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18774.7608426 -18775.1975326 -18775.1975326
Force two-norm initial, final = 1.30136 8.69208e-12
Force max component initial, final = 0.197635 3.90715e-13
Final line search alpha, max atom move = 1 3.90715e-13
Iterations, force evaluations = 252 504
Pair time (%) = 1.19252 (84.8196)
Neigh time (%) = 0 (0)
Comm time (%) = 0.143991 (10.2416)
Outpt time (%) = 0.00321096 (0.228385)
Other time (%) = 0.0662266 (4.71047)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36961.5 ave 36975 max 36946 min
Histogram: 1 0 0 0 0 1 1 0 0 1
FullNghs: 73923 ave 73923 max 73923 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 295692
Ave neighs/atom = 61.6025
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
502 0 -18775.19753261291 -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14
503 0 -18775.19753261291 -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14
Loop time of 0.160197 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00265449 (1.65702)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000391006 (0.244078)
Outpt time (%) = 0.00727874 (4.54361)
Other time (%) = 0.149873 (93.5553)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 37098 ave 37123 max 37065 min
Histogram: 1 0 0 0 0 0 2 0 0 1
FullNghs: 74196 ave 74196 max 74196 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 296784
Ave neighs/atom = 61.83
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 3*$s
variable strain equal 3*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 3, total strain 0.47999999999999998224
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 42.7584 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
503 0 -18740.22094539338 -71179.578 0.042436929 -0.00058766122 5.4461644e-14
510 0 -18740.52574537834 -70113.846 0.019892443 -0.0066976455 -1.2749177e-13
520 0 -18740.63866698476 -69700.828 -0.43415456 0.62751438 1.5471131e-13
530 0 -18740.66253797384 -69635.147 -0.14858913 -0.043191718 4.748632e-14
540 0 -18740.6660230413 -69628.118 0.033003494 0.010684797 4.9816054e-14
550 0 -18740.66684194138 -69631.698 -0.012343376 -0.022846192 -5.7769761e-14
560 0 -18740.66695998782 -69632.27 -0.0038103507 -0.006758347 1.8627461e-14
570 0 -18740.66696771383 -69632.317 0.0010108722 0.00038579232 -3.6953079e-14
580 0 -18740.66696843877 -69632.193 0.00032732592 -0.00057715667 6.4896005e-14
590 0 -18740.66696862285 -69632.144 0.0004393829 -0.00015285667 -1.511534e-13
600 0 -18740.66696865366 -69632.2 0.0002718906 8.0751254e-05 -1.3815338e-14
610 0 -18740.66696866142 -69632.272 -3.6811401e-05 -6.1493862e-05 -4.1636833e-14
620 0 -18740.66696866208 -69632.291 -1.1155812e-05 6.5073211e-06 -5.2661001e-14
630 0 -18740.66696866224 -69632.299 -2.8684447e-06 5.8543601e-07 -3.9829251e-14
640 0 -18740.66696866222 -69632.297 -7.6240734e-07 -7.3536712e-07 6.2965258e-14
650 0 -18740.66696866228 -69632.296 -7.7940189e-07 2.5064706e-06 -1.4706986e-13
660 0 -18740.6669686622 -69632.296 3.8750053e-07 1.4372821e-07 -3.1100122e-14
670 0 -18740.66696866235 -69632.296 -1.8890263e-07 -1.7245331e-07 -7.3170636e-15
680 0 -18740.66696866209 -69632.296 5.9915857e-08 -2.9041318e-08 -7.703907e-14
690 0 -18740.66696866221 -69632.296 1.2799751e-08 -1.6205375e-08 -6.2477801e-14
700 0 -18740.66696866215 -69632.296 5.0774321e-09 2.1777722e-09 -9.9720579e-14
710 0 -18740.66696866214 -69632.296 -1.6058649e-09 4.0847939e-10 1.1093557e-14
720 0 -18740.66696866211 -69632.296 2.5047088e-10 -9.5276707e-10 5.3210908e-14
730 0 -18740.66696866212 -69632.296 1.5784225e-10 -5.5112915e-11 9.522938e-14
740 0 -18740.66696866219 -69632.296 -1.1518922e-10 -2.0835743e-11 1.9975341e-14
750 0 -18740.6669686621 -69632.296 -3.8143832e-11 4.6393645e-11 -6.0802058e-14
760 0 -18740.66696866212 -69632.296 -9.0617494e-12 1.2776108e-11 1.2775718e-13
770 0 -18740.66696866213 -69632.296 -2.5180353e-12 -1.8959756e-12 2.3569688e-14
772 0 -18740.66696866214 -69632.296 -5.2109265e-12 -1.9328798e-12 -1.1258355e-14
Loop time of 2.10111 on 4 procs for 269 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18740.2209454 -18740.6669687 -18740.6669687
Force two-norm initial, final = 1.28947 9.88499e-12
Force max component initial, final = 0.19586 3.96302e-13
Final line search alpha, max atom move = 1 3.96302e-13
Iterations, force evaluations = 269 538
Pair time (%) = 1.38506 (65.9204)
Neigh time (%) = 0 (0)
Comm time (%) = 0.59572 (28.3527)
Outpt time (%) = 0.0135444 (0.644631)
Other time (%) = 0.106784 (5.08228)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36547.5 ave 36589 max 36503 min
Histogram: 1 0 0 1 0 0 1 0 0 1
FullNghs: 73095 ave 73095 max 73095 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 292380
Ave neighs/atom = 60.9125
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
772 0 -18740.66696866215 -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14
773 0 -18740.66696866215 -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14
Loop time of 0.196995 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00443953 (2.25363)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00581145 (2.95005)
Outpt time (%) = 0.00692171 (3.51364)
Other time (%) = 0.179822 (91.2827)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36654 ave 36717 max 36596 min
Histogram: 1 1 0 0 0 0 0 1 0 1
FullNghs: 73308 ave 73308 max 73308 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 293232
Ave neighs/atom = 61.09
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 4*$s
variable strain equal 4*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 4, total strain 0.64000000000000001332
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 43.4112 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
773 0 -18693.66587952461 -90194.671 0.063702858 0.00034764707 3.1089714e-14
780 0 -18693.97673971806 -89108.484 0.031180803 -0.0072593906 -1.0696131e-13
790 0 -18694.10178196363 -88649.429 -0.45437346 0.6792836 -5.3984595e-15
800 0 -18694.13014771662 -88567.278 -0.15697662 -0.013106095 -7.2589504e-14
810 0 -18694.13402657088 -88559.997 0.02596227 0.044720917 -5.2988863e-14
820 0 -18694.13485964635 -88563.347 -0.011123094 -0.022007456 -9.397344e-14
830 0 -18694.13498855082 -88564.139 -0.0034872424 -0.0069926492 1.9340432e-14
840 0 -18694.13499960769 -88564.237 0.00071682697 -0.00052543471 -1.3546456e-14
850 0 -18694.13500022692 -88564.177 -0.00018710267 8.8516819e-05 -8.5794219e-14
860 0 -18694.13500035583 -88564.103 0.00030396893 -0.00024100413 -2.134265e-13
870 0 -18694.13500038065 -88564.126 0.00024126745 4.592756e-05 -5.439052e-13
880 0 -18694.13500038689 -88564.176 -1.5490579e-05 -6.8952995e-05 -6.6298703e-13
890 0 -18694.13500038718 -88564.19 -4.6769486e-06 2.1421428e-05 -2.0346971e-12
900 0 -18694.13500038748 -88564.203 -1.9113332e-06 -1.5885822e-07 -2.1443611e-12
910 0 -18694.13500038753 -88564.204 -1.809664e-07 -1.6506767e-06 -3.6864192e-12
920 0 -18694.13500038753 -88564.203 -3.6953839e-07 6.4809133e-07 -5.7557188e-12
930 0 -18694.13500038745 -88564.203 1.5219849e-07 3.1170517e-07 -2.1760104e-11
940 0 -18694.13500038737 -88564.203 -2.2003925e-07 -3.0377181e-08 -1.9391159e-11
950 0 -18694.13500038737 -88564.203 -2.1937908e-09 -6.6808879e-09 -6.9718068e-12
960 0 -18694.13500038756 -88564.203 5.6044285e-09 -1.8903536e-08 -4.7082997e-13
970 0 -18694.1350003873 -88564.203 1.7243584e-09 -3.0105237e-09 -8.1476492e-14
980 0 -18694.13500038745 -88564.203 1.4689015e-09 3.1015348e-10 2.3777855e-14
990 0 -18694.13500038741 -88564.203 -1.966375e-10 -2.0503779e-10 -3.0092248e-14
1000 0 -18694.13500038748 -88564.203 1.3654005e-10 -3.1843256e-10 -6.6578687e-14
1010 0 -18694.13500038744 -88564.203 -3.0276585e-11 1.1110089e-11 -1.2101604e-13
1020 0 -18694.13500038753 -88564.203 -3.0206456e-11 -1.5138533e-11 -1.6674162e-14
1030 0 -18694.13500038753 -88564.203 1.507389e-12 1.1376859e-11 -6.9095771e-14
1032 0 -18694.13500038751 -88564.203 1.2597073e-12 1.0879965e-11 3.8890766e-14
Loop time of 1.41899 on 4 procs for 259 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18693.6658795 -18694.1350004 -18694.1350004
Force two-norm initial, final = 1.28204 9.41219e-12
Force max component initial, final = 0.194164 4.11711e-13
Final line search alpha, max atom move = 1 4.11711e-13
Iterations, force evaluations = 259 518
Pair time (%) = 1.20415 (84.86)
Neigh time (%) = 0 (0)
Comm time (%) = 0.151572 (10.6817)
Outpt time (%) = 0.00332385 (0.234241)
Other time (%) = 0.0599393 (4.22408)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36328.5 ave 36381 max 36265 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs: 72657 ave 72657 max 72657 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 290628
Ave neighs/atom = 60.5475
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1032 0 -18694.13500038751 -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14
1033 0 -18694.13500038751 -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14
Loop time of 0.120245 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00256133 (2.13009)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000328302 (0.273028)
Outpt time (%) = 0.0069077 (5.74469)
Other time (%) = 0.110448 (91.8522)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36369 ave 36391 max 36349 min
Histogram: 1 1 0 0 0 0 0 1 0 1
FullNghs: 72738 ave 72738 max 72738 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 290952
Ave neighs/atom = 60.615
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 5*$s
variable strain equal 5*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 5, total strain 0.80000000000000004441
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 44.064 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1033 0 -18636.11013032917 -107306.84 0.087179197 0.0015874207 5.9226929e-14
1040 0 -18636.43103673087 -106192.36 0.044337741 -0.0066832041 -2.711581e-13
1050 0 -18636.57280297759 -105676.48 -0.48638084 0.8314865 -7.1536527e-14
1060 0 -18636.60771660457 -105569.62 -0.16511159 -0.030767882 5.0612552e-13
1070 0 -18636.61229428169 -105559.38 0.021430043 0.030969805 6.5606374e-14
1080 0 -18636.6131951782 -105561.67 -0.0062332338 -0.016535145 -1.4061989e-12
1090 0 -18636.61336187003 -105564.55 -0.0033479828 -0.0098903018 -2.3661307e-12
1100 0 -18636.61337988257 -105565.01 0.00082221778 -0.0023605315 -7.5842631e-12
1110 0 -18636.61338086593 -105565.22 -0.00041685633 0.00079578125 -1.8850539e-11
1120 0 -18636.61338113123 -105565.3 0.0005607417 -0.00034040033 -1.6063452e-10
1130 0 -18636.61338119124 -105565.4 0.00025131709 1.3912646e-05 -2.1913269e-10
1140 0 -18636.61338120433 -105565.47 -1.6069476e-05 -8.4841428e-06 -1.807068e-09
1150 0 -18636.61338120511 -105565.48 -2.0354865e-05 -9.6508247e-06 -1.6113042e-09
1160 0 -18636.6133812051 -105565.49 -8.4560077e-06 6.3269038e-07 -1.6308327e-10
1170 0 -18636.61338120514 -105565.49 -2.6432899e-07 -1.3205451e-06 -1.4417877e-11
1180 0 -18636.61338120505 -105565.49 -5.2221108e-07 6.0279457e-07 -6.2287736e-12
1190 0 -18636.61338120524 -105565.49 1.2160526e-07 1.4909178e-06 -3.4658057e-11
1200 0 -18636.61338120506 -105565.49 -2.610876e-07 -1.0438531e-07 -5.191389e-12
1210 0 -18636.61338120499 -105565.49 -2.7802297e-08 -3.8082618e-08 -6.6586493e-14
1220 0 -18636.61338120526 -105565.49 1.7558125e-08 -1.2699266e-08 2.385505e-14
1230 0 -18636.61338120508 -105565.49 3.2094906e-10 -2.7796004e-09 1.0958595e-13
1240 0 -18636.61338120509 -105565.49 3.6676946e-09 -7.792043e-10 1.1116975e-13
1250 0 -18636.61338120498 -105565.49 1.3566517e-09 9.0741524e-10 3.6538654e-13
1260 0 -18636.61338120516 -105565.49 1.7336501e-10 -5.0765115e-10 -3.5913113e-14
1270 0 -18636.61338120517 -105565.49 -4.7390856e-11 -8.8615663e-11 -3.1520793e-14
1280 0 -18636.61338120521 -105565.49 -6.1333239e-11 6.4489745e-11 -7.3884475e-14
1290 0 -18636.61338120518 -105565.49 -2.2122047e-11 -7.9136919e-12 -9.8118562e-14
1300 0 -18636.61338120521 -105565.49 1.081791e-11 1.3057743e-11 1.0332013e-14
1305 0 -18636.61338120521 -105565.49 5.0637371e-12 8.1071121e-12 -3.3531337e-14
Loop time of 1.44323 on 4 procs for 272 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18636.1101303 -18636.6133812 -18636.6133812
Force two-norm initial, final = 1.27885 8.7139e-12
Force max component initial, final = 0.192559 3.94851e-13
Final line search alpha, max atom move = 1 3.94851e-13
Iterations, force evaluations = 272 544
Pair time (%) = 1.24907 (86.5467)
Neigh time (%) = 0 (0)
Comm time (%) = 0.132043 (9.14913)
Outpt time (%) = 0.00319654 (0.221485)
Other time (%) = 0.0589232 (4.08272)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36205.5 ave 36236 max 36183 min
Histogram: 1 1 0 0 0 1 0 0 0 1
FullNghs: 72411 ave 72411 max 72411 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 289644
Ave neighs/atom = 60.3425
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1305 0 -18636.61338120522 -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14
1306 0 -18636.61338120522 -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14
Loop time of 0.122523 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.0025745 (2.10125)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000308752 (0.251996)
Outpt time (%) = 0.00710821 (5.80155)
Other time (%) = 0.112531 (91.8452)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36277.5 ave 36294 max 36263 min
Histogram: 1 0 1 0 0 1 0 0 0 1
FullNghs: 72555 ave 72555 max 72555 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 290220
Ave neighs/atom = 60.4625
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 6*$s
variable strain equal 6*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 6, total strain 0.95999999999999996447
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 44.7168 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1306 0 -18568.52876784999 -122625.13 0.11327516 0.0031492485 -6.8263971e-14
1310 0 -18568.74882073336 -121901.81 0.095186133 -0.0011416444 -8.7660781e-14
1320 0 -18569.00454251567 -120950.18 -0.2410968 0.95855071 2.5853018e-13
1330 0 -18569.07349706784 -120727.11 -0.24319965 -0.2912924 2.5074474e-13
1340 0 -18569.08574491055 -120691.34 -0.012980899 0.14967506 -3.1190935e-13
1350 0 -18569.08742093104 -120692.66 0.020268874 -0.022779739 -7.7562089e-14
1360 0 -18569.08784344275 -120694.96 -0.017030722 -0.011207164 -1.9529864e-13
1370 0 -18569.08790197284 -120695.45 -0.00055562662 -0.0042723235 -1.835242e-13
1380 0 -18569.08790491389 -120695.76 -0.0010121555 0.00048878622 -5.4929325e-13
1390 0 -18569.0879053711 -120695.97 0.00033781243 -0.00022074882 -1.9400809e-12
1400 0 -18569.08790544242 -120696.04 0.00023923846 -0.00026303293 -7.7404767e-12
1410 0 -18569.08790546677 -120696.15 0.00020998502 0.0001546831 -1.9456521e-11
1420 0 -18569.08790547033 -120696.18 -1.9687675e-06 -1.5683061e-05 -2.6463075e-11
1430 0 -18569.08790547062 -120696.19 -6.2370159e-06 1.6065939e-06 -5.4179854e-11
1440 0 -18569.08790547075 -120696.2 -4.190645e-06 -4.6222325e-07 -6.4106238e-12
1450 0 -18569.08790547073 -120696.2 5.0919634e-07 -1.0856681e-06 -8.6963423e-14
1460 0 -18569.08790547067 -120696.2 -2.9904815e-07 9.091392e-08 6.2362268e-13
1470 0 -18569.08790547063 -120696.2 2.0150636e-08 6.7285708e-07 2.618978e-12
1480 0 -18569.08790547054 -120696.2 -3.083908e-07 -6.9259129e-08 3.8106879e-12
1490 0 -18569.08790547073 -120696.2 2.6034682e-09 -1.2826672e-08 3.4164425e-13
1500 0 -18569.08790547059 -120696.2 6.7729363e-10 -4.2930907e-09 9.8204431e-14
1510 0 -18569.08790547062 -120696.2 -9.5846333e-10 -1.9455995e-09 4.7516678e-14
1520 0 -18569.08790547062 -120696.2 1.5667016e-09 -6.459461e-11 -1.4132272e-13
1530 0 -18569.08790547058 -120696.2 1.0396352e-09 1.4696064e-10 -3.2439329e-14
1540 0 -18569.08790547059 -120696.2 -1.3541683e-12 -4.5800821e-10 3.0200668e-14
1550 0 -18569.0879054705 -120696.2 -3.8374448e-11 -1.6138199e-11 -4.7493259e-14
1560 0 -18569.08790547055 -120696.2 -3.19902e-11 9.1507895e-12 1.8244087e-14
1570 0 -18569.08790547052 -120696.2 -1.7156297e-11 4.6740893e-12 3.5214887e-16
1575 0 -18569.08790547054 -120696.2 -5.0504343e-12 -3.9081775e-13 6.7177167e-14
Loop time of 1.43429 on 4 procs for 269 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18568.5287678 -18569.0879055 -18569.0879055
Force two-norm initial, final = 1.27524 9.29525e-12
Force max component initial, final = 0.191046 5.2689e-13
Final line search alpha, max atom move = 1 5.2689e-13
Iterations, force evaluations = 269 538
Pair time (%) = 1.23753 (86.2819)
Neigh time (%) = 0 (0)
Comm time (%) = 0.137325 (9.57441)
Outpt time (%) = 0.00326562 (0.227682)
Other time (%) = 0.0561677 (3.91606)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36160.5 ave 36177 max 36150 min
Histogram: 1 1 0 0 1 0 0 0 0 1
FullNghs: 72321 ave 72321 max 72321 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 289284
Ave neighs/atom = 60.2675
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1575 0 -18569.08790547054 -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14
1576 0 -18569.08790547054 -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14
Loop time of 0.12176 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00257325 (2.11338)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000355005 (0.291561)
Outpt time (%) = 0.0069012 (5.66787)
Other time (%) = 0.111931 (91.9272)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36175.5 ave 36206 max 36147 min
Histogram: 1 0 1 0 0 0 1 0 0 1
FullNghs: 72351 ave 72351 max 72351 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 289404
Ave neighs/atom = 60.2925
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 7*$s
variable strain equal 7*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 7, total strain 1.1200000000000001066
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 45.3696 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1576 0 -18491.90169921529 -136205.45 0.14307644 0.0051325969 1.0172852e-13
1580 0 -18492.1310576982 -135456.73 0.12095202 0.0011746767 1.4052995e-13
1590 0 -18492.43123925865 -134349.55 -0.24024543 0.9903784 -1.7584198e-13
1600 0 -18492.52677637159 -134029.75 -0.27750893 -0.14147964 -8.1081843e-14
1610 0 -18492.54487664072 -133963.95 -0.026440274 0.078470791 1.7319913e-13
1620 0 -18492.54726511076 -133959.78 0.033197488 -0.011966987 1.1562539e-13
1630 0 -18492.54782232645 -133962.99 -0.022229907 -0.0082739991 1.1270845e-13
1640 0 -18492.54790581508 -133964.99 0.0004273738 -0.0098225601 1.9093147e-13
1650 0 -18492.54791271241 -133965.77 -0.00039139543 0.0001276143 8.4582688e-13
1660 0 -18492.5479137973 -133966.51 0.00060980725 -0.0001052093 1.9350329e-12
1670 0 -18492.54791403718 -133966.85 0.00023817137 -0.00052460153 2.0599427e-11
1680 0 -18492.54791412406 -133967.17 0.00012036401 0.00016590705 3.1029334e-11
1690 0 -18492.54791413136 -133967.22 4.3077888e-05 3.7995289e-05 2.1927101e-10
1700 0 -18492.54791413183 -133967.22 -2.1812294e-05 -2.2334739e-06 5.7539537e-11
1710 0 -18492.54791413153 -133967.22 -6.6937911e-07 2.7960399e-06 1.9197604e-12
1720 0 -18492.5479141317 -133967.22 2.699247e-06 2.5072053e-07 2.4410942e-13
1730 0 -18492.54791413172 -133967.22 5.4986594e-07 -2.6582947e-07 -8.9572447e-15
1740 0 -18492.54791413186 -133967.22 -3.0716408e-07 1.3843207e-06 4.2735693e-13
1750 0 -18492.54791413182 -133967.22 -2.7601617e-07 -9.7796011e-09 2.7825147e-12
1760 0 -18492.54791413178 -133967.22 -7.9591846e-08 -1.0148109e-07 8.6370928e-13
1770 0 -18492.54791413184 -133967.22 1.8878696e-08 -9.8577802e-09 3.5801223e-14
1780 0 -18492.54791413205 -133967.22 -6.1481142e-09 -4.2156327e-09 2.3894775e-13
1790 0 -18492.54791413176 -133967.22 -6.7764872e-10 2.9868985e-10 3.3884354e-14
1800 0 -18492.54791413182 -133967.22 1.4509676e-09 1.2334929e-09 -5.65702e-14
1810 0 -18492.5479141318 -133967.22 8.4658451e-10 -1.3259555e-10 -2.8058285e-14
1820 0 -18492.5479141317 -133967.22 -1.0651127e-10 -8.8667524e-11 6.1565336e-15
1830 0 -18492.54791413185 -133967.22 -4.1737809e-11 8.9127831e-11 -1.167573e-13
1840 0 -18492.54791413181 -133967.22 -5.2870488e-11 1.9493503e-11 -4.1844132e-14
1850 0 -18492.54791413184 -133967.22 -5.6782406e-12 1.2649759e-13 -1.0939426e-13
1860 0 -18492.54791413187 -133967.22 -1.9471408e-12 3.263459e-12 1.1285244e-14
1867 0 -18492.54791413186 -133967.22 6.9845188e-13 6.5521008e-12 -1.1701317e-13
Loop time of 1.51667 on 4 procs for 291 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18491.9016992 -18492.5479141 -18492.5479141
Force two-norm initial, final = 1.27584 9.73889e-12
Force max component initial, final = 0.189643 4.5029e-13
Final line search alpha, max atom move = 1 4.5029e-13
Iterations, force evaluations = 291 582
Pair time (%) = 1.32671 (87.4753)
Neigh time (%) = 0 (0)
Comm time (%) = 0.126772 (8.35855)
Outpt time (%) = 0.00341022 (0.224849)
Other time (%) = 0.0597771 (3.94133)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36079.5 ave 36110 max 36044 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs: 72159 ave 72159 max 72159 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 288636
Ave neighs/atom = 60.1325
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1867 0 -18492.54791413186 -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13
1868 0 -18492.54791413186 -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13
Loop time of 0.123046 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00263977 (2.14535)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000498652 (0.405256)
Outpt time (%) = 0.00677395 (5.5052)
Other time (%) = 0.113134 (91.9442)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2856 ave 2856 max 2856 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 36094.5 ave 36117 max 36051 min
Histogram: 1 0 0 0 0 0 1 0 0 2
FullNghs: 72189 ave 72189 max 72189 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 288756
Ave neighs/atom = 60.1575
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 8*$s
variable strain equal 8*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 8, total strain 1.2800000000000000266
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 46.0224 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1868 0 -18407.23836455257 -148059.35 0.17824806 0.0077631243 -1.6145679e-13
1870 0 -18407.35825930425 -147753.08 0.17162524 0.0068226839 5.1991397e-14
1880 0 -18407.83559382475 -145851.12 -0.021096249 -0.13180348 2.8685387e-13
1890 0 -18408.2015011047 -144020.77 -0.64909152 1.2116413 1.6853186e-13
1900 0 -18408.59292951682 -141218.96 -0.08302438 -0.47582143 -1.4403756e-13
1910 0 -18409.4765396664 -134179.79 0.81588279 0.52187663 -1.4081618e-14
1920 0 -18413.66102681115 -125476.69 -0.75246577 0.63898014 2.3906745e-13
1930 0 -18416.45369771184 -120852.21 0.62028044 -0.10465531 9.6651246e-13
1940 0 -18421.53975460122 -112486.78 -0.65003602 1.5468217 9.6126319e-13
1950 0 -18427.38266756838 -104240.11 -0.84329602 1.5646833 1.841461e-12
1960 0 -18435.07175167299 -93444.303 -0.37984669 2.2664338 3.4765593e-14
1970 0 -18441.73057718596 -83874.061 0.058480218 1.3986995 1.3299761e-12
1980 0 -18449.28291594671 -71174.024 0.063935535 1.163249 -1.3587948e-13
1990 0 -18456.10248218176 -63369.916 1.0177229 0.74671187 -1.6969395e-12
2000 0 -18464.9998740891 -54232.856 0.75646448 -0.26067276 -6.1633641e-12
2010 0 -18480.88491289675 -45481.647 0.78433604 2.2535262 1.5989705e-12
2020 0 -18500.1431770592 -40030.074 1.0452221 0.88528823 1.7144593e-12
2030 0 -18521.50155145743 -30200.138 2.2932883 2.6095268 4.6325582e-12
2040 0 -18537.85209559528 -16777.734 3.3443628 0.21170446 -1.5426219e-12
2050 0 -18542.89363908397 -9535.43 0.21119377 -0.23199164 -2.3318361e-12
2060 0 -18544.16187127086 -5630.8493 0.27761823 0.17400597 1.1770047e-12
2070 0 -18544.47853257111 -3453.3272 0.0052400191 0.56277282 -5.3569822e-13
2080 0 -18544.55460189864 -2361.9773 -0.034319823 0.11396983 8.0015682e-13
2090 0 -18544.57775090135 -1652.5596 0.063904673 0.020843455 6.1015602e-13
2100 0 -18544.58333280036 -1325.0949 0.0088898695 0.05436218 -3.1974944e-13
2110 0 -18544.58449704061 -1189.9357 -0.0081196536 0.023093202 1.3144347e-13
2120 0 -18544.58489130795 -1090.6528 -0.013334939 -0.00083308441 7.5689455e-14
2130 0 -18544.58499173266 -1051.4974 -0.007217772 0.0061402811 -3.8091058e-14
2140 0 -18544.58501317528 -1033.4783 0.00055171322 0.0007881195 -4.2004594e-14
2150 0 -18544.58501921195 -1024.1479 0.00064646979 0.0012980319 3.2533004e-14
2160 0 -18544.58502058311 -1019.8368 -0.00090273924 0.00044863611 -1.0888686e-13
2170 0 -18544.58502098134 -1017.7954 -0.00056580161 0.0005662624 -6.8519843e-14
2180 0 -18544.58502106684 -1016.9371 -0.00015623361 3.9990029e-05 1.5700288e-13
2190 0 -18544.58502108469 -1016.4696 -2.0813878e-05 8.8730455e-05 1.7381756e-13
2200 0 -18544.5850210904 -1016.2354 8.6129055e-06 -1.7118006e-05 -4.039824e-14
2210 0 -18544.58502109143 -1016.1477 -4.8479759e-06 8.8410543e-06 4.5199955e-14
2220 0 -18544.58502109175 -1016.0882 -1.5290276e-05 1.2769498e-05 1.7888468e-14
2230 0 -18544.58502109184 -1016.0561 -3.3543653e-06 5.4823802e-06 8.233865e-14
2240 0 -18544.58502109185 -1016.0425 -3.2853651e-07 1.3036026e-06 1.2482376e-13
2250 0 -18544.58502109189 -1016.0335 4.7657222e-07 6.1102889e-07 -7.725591e-14
2260 0 -18544.58502109182 -1016.0292 -2.5962662e-07 2.1173209e-07 -3.1006447e-14
2270 0 -18544.58502109182 -1016.0269 -2.5168543e-07 2.1347313e-07 -2.4950528e-14
2280 0 -18544.58502109193 -1016.0257 6.8141159e-08 3.3618215e-08 5.1035565e-14
2290 0 -18544.58502109191 -1016.0252 1.8988043e-08 6.7251267e-08 -1.104429e-13
2300 0 -18544.58502109201 -1016.0248 6.4237605e-08 1.3866362e-10 -1.1696547e-13
2310 0 -18544.58502109178 -1016.0247 1.3031489e-08 5.416356e-09 -9.1763402e-14
2320 0 -18544.58502109178 -1016.0246 -2.0349924e-10 1.2570585e-08 -1.196352e-13
2330 0 -18544.58502109163 -1016.0246 5.7314652e-10 -1.9545557e-09 -1.7981623e-13
2340 0 -18544.58502109184 -1016.0246 2.8219654e-09 4.0619579e-10 -2.5039346e-13
2350 0 -18544.58502109179 -1016.0246 1.2039679e-09 3.8910008e-10 1.2338047e-13
2360 0 -18544.58502109167 -1016.0246 4.8857533e-10 8.2124555e-12 -1.3082417e-13
2370 0 -18544.58502109163 -1016.0246 5.7344183e-11 1.4028061e-11 -7.1036926e-15
2380 0 -18544.58502109162 -1016.0246 6.9331788e-11 1.5899597e-10 1.4037903e-13
2390 0 -18544.58502109099 -1016.0246 1.7919444e-11 3.2794189e-12 1.1836018e-13
2400 0 -18544.58502109086 -1016.0246 4.7017882e-11 2.5658087e-12 -1.9249706e-13
2410 0 -18544.58502109079 -1016.0246 9.0523535e-12 -5.1709692e-12 -8.4116741e-14
2420 0 -18544.58502109054 -1016.0246 2.8651381e-12 8.1466436e-12 1.5645645e-13
2430 0 -18544.58502109047 -1016.0246 9.2212618e-13 -1.7898741e-13 9.6594607e-14
2432 0 -18544.58502109047 -1016.0246 -2.5384753e-13 1.381581e-12 7.1834899e-15
Loop time of 3.19402 on 4 procs for 564 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18407.2383646 -18544.5850211 -18544.5850211
Force two-norm initial, final = 1.27905 9.63484e-12
Force max component initial, final = 0.188373 4.51583e-13
Final line search alpha, max atom move = 1 4.51583e-13
Iterations, force evaluations = 564 1082
Pair time (%) = 2.47729 (77.5601)
Neigh time (%) = 0.247571 (7.75106)
Comm time (%) = 0.247868 (7.76036)
Outpt time (%) = 0.00680584 (0.21308)
Other time (%) = 0.214492 (6.71542)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2700 ave 2700 max 2700 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 38596.5 ave 38637 max 38540 min
Histogram: 1 0 0 0 0 0 1 1 0 1
FullNghs: 77193 ave 77193 max 77193 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 308772
Ave neighs/atom = 64.3275
Neighbor list builds = 19
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ..........done
Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2432 0 -18544.58502109047 -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15
2433 0 -18544.58502109047 -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15
Loop time of 0.138592 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00267649 (1.9312)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000300467 (0.2168)
Outpt time (%) = 0.00644147 (4.6478)
Other time (%) = 0.129173 (93.2042)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2700 ave 2700 max 2700 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 44940 ave 45026 max 44838 min
Histogram: 1 0 1 0 0 0 0 0 0 2
FullNghs: 89880 ave 89880 max 89880 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 359520
Ave neighs/atom = 74.9
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 9*$s
variable strain equal 9*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 9, total strain 1.4399999999999999467
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 46.6752 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ..........done
Memory usage per processor = 24.3365 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2433 0 -18537.76901415941 -24298.948 3.8747523e-13 5.2831402e-12 -6.6347969e-14
2440 0 -18540.01318499379 -16519.475 -3.2208582e-12 -2.7180729e-05 -4.0105939e-13
2450 0 -18543.0953686088 -5752.9757 8.4202206e-12 7.0443093 7.1120193e-14
2460 0 -18544.58421511342 -984.24581 4.48884e-13 0.11138675 -7.4289533e-14
2470 0 -18544.58494424724 -937.76995 -1.4907155e-12 -0.029415925 -1.4615392e-13
2480 0 -18544.58501777505 -1005.2306 -2.5313443e-12 -0.0028072577 4.4010802e-13
2490 0 -18544.58502108903 -1008.4303 -1.2945912e-12 0.00023653818 1.8944256e-12
2500 0 -18544.58502109101 -1008.5152 3.1169104e-13 1.8192203e-05 -3.9932814e-13
2510 0 -18544.58502109143 -1008.4451 -1.4675192e-12 -2.074999e-06 -1.7850652e-13
2520 0 -18544.58502109134 -1008.4422 3.9145238e-13 -1.3068582e-07 6.0760945e-13
2530 0 -18544.58502109258 -1008.4422 6.2648817e-12 -5.3016e-10 4.406718e-14
2540 0 -18544.58502109214 -1008.4423 -1.8432447e-11 2.1091244e-09 2.1755358e-12
2550 0 -18544.58502109095 -1008.4423 -1.588503e-13 3.5010943e-11 1.1601831e-14
2560 0 -18544.58502109056 -1008.4423 1.7819469e-13 1.3868038e-11 6.517703e-14
2570 0 -18544.58502109044 -1008.4423 1.4870776e-12 -1.2270293e-11 9.0609811e-14
2575 0 -18544.58502109047 -1008.4423 -2.3857825e-13 1.0195675e-11 6.0073474e-15
Loop time of 0.740509 on 4 procs for 142 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18537.7690142 -18544.5850211 -18544.5850211
Force two-norm initial, final = 2.90351 8.35114e-12
Force max component initial, final = 0.18742 4.36984e-13
Final line search alpha, max atom move = 1 4.36984e-13
Iterations, force evaluations = 142 284
Pair time (%) = 0.65404 (88.323)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0586759 (7.92373)
Outpt time (%) = 0.00151491 (0.204577)
Other time (%) = 0.0262783 (3.54868)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2700 ave 2700 max 2700 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 40500 ave 40568 max 40427 min
Histogram: 1 1 0 0 0 0 0 0 0 2
FullNghs: 81000 ave 81000 max 81000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 324000
Ave neighs/atom = 67.5
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ..........done
Memory usage per processor = 23.6498 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2575 0 -18544.58502109042 -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15
2576 0 -18544.58502109042 -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15
Loop time of 0.144983 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00268716 (1.85342)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000255704 (0.176368)
Outpt time (%) = 0.00627971 (4.33133)
Other time (%) = 0.135761 (93.6389)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2700 ave 2700 max 2700 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 44940 ave 45033 max 44832 min
Histogram: 1 1 0 0 0 0 0 0 0 2
FullNghs: 89880 ave 89880 max 89880 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 359520
Ave neighs/atom = 74.9
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
variable strain equal $i*$s
variable strain equal 10*$s
variable strain equal 10*0.16000000000000000333
print ">>> step $i, total strain ${strain}"
>>> step 10, total strain 1.6000000000000000888
change_box all y delta 0 $s remap units lattice
change_box all y delta 0 0.16000000000000000333 remap units lattice
Changing box ...
orthogonal box = (-40.8 -40.8 0) to (40.8 47.328 12.24)
minimize 0.0 ${tol} 100000 1000000
minimize 0.0 9.999999999999999395e-12 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ..........done
Memory usage per processor = 24.3365 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2576 0 -18537.86919514 -23952.428 -6.3755067e-13 1.8610839e-11 -6.2221062e-14
2580 0 -18539.14079053524 -19773.613 -6.9875621e-12 -2.1231065e-12 -7.5061485e-15
2590 0 -18542.20234735839 -8563.5634 3.3833963e-12 5.0447263 -9.290832e-14
2600 0 -18544.58003335739 -936.09475 -3.8256923e-12 0.15421118 -2.7653921e-13
2610 0 -18544.58488125377 -936.26337 -4.1992287e-13 -0.061485489 -9.5439281e-14
2620 0 -18544.58498734563 -969.47152 -2.7277214e-11 -0.0023912698 -1.5980862e-12
2630 0 -18544.5850210808 -1000.7463 3.2661308e-13 0.0004509302 -9.8292902e-14
2640 0 -18544.58502109149 -1001.032 -7.2744767e-13 -1.2247845e-05 -1.2311333e-14
2650 0 -18544.58502109259 -1000.9825 2.2260383e-12 1.1703007e-05 6.7454722e-13
2660 0 -18544.58502109259 -1000.9724 -5.3904045e-12 9.5787661e-08 1.8519162e-12
2670 0 -18544.58502109156 -1000.9723 -1.0012351e-12 -1.132507e-08 -4.9276555e-14
2680 0 -18544.58502109152 -1000.9723 -4.3052271e-13 9.7475523e-09 -5.7240497e-13
2690 0 -18544.58502109055 -1000.9724 3.8952735e-14 2.8103179e-10 1.3394841e-12
2700 0 -18544.58502109041 -1000.9724 3.6211563e-13 6.3288004e-12 3.3577308e-14
Loop time of 0.656036 on 4 procs for 124 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-18537.8691951 -18544.5850211 -18544.5850211
Force two-norm initial, final = 2.8826 9.42071e-12
Force max component initial, final = 0.18607 4.28359e-13
Final line search alpha, max atom move = 1 4.28359e-13
Iterations, force evaluations = 124 248
Pair time (%) = 0.573748 (87.4567)
Neigh time (%) = 0 (0)
Comm time (%) = 0.055838 (8.51143)
Outpt time (%) = 0.00125825 (0.191796)
Other time (%) = 0.0251924 (3.8401)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2700 ave 2700 max 2700 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 40500 ave 40577 max 40425 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 81000 ave 81000 max 81000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 324000
Ave neighs/atom = 67.5
Neighbor list builds = 0
Dangerous builds = 0
# reset_timestep $i
run 1
Setting up run ...
ATC: computing bond matrix ..........done
Memory usage per processor = 23.6498 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2700 0 -18544.5850210904 -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14
2701 0 -18544.5850210904 -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14
Loop time of 0.139166 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.0026328 (1.89184)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000216722 (0.15573)
Outpt time (%) = 0.00608581 (4.37306)
Other time (%) = 0.130231 (93.5794)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 2700 ave 2700 max 2700 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 44940 ave 45075 max 44784 min
Histogram: 1 0 1 0 0 0 0 0 1 1
FullNghs: 89880 ave 89880 max 89880 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 359520
Ave neighs/atom = 74.9
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.eshelby_static loop_i
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