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31b31f0a6ae69e2e9a2ff2a9458b6ac422f8b4e6
lammps/examples/USER/atc/hardy/consistency.screen
rjones 31b31f0a6a ATC version 2.0, date: Aug22 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10659 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-23 00:14:37 +00:00

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LAMMPS (24 Aug 2013)
units metal
atom_style atomic
variable L equal 16
variable E equal 8
# create domain
lattice fcc 3.615 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 3.615 3.615 3.615
region mdRegion block 0 $L -3 3 -3 3
region mdRegion block 0 16 -3 3 -3 3
boundary p p p
create_box 1 mdRegion
Created orthogonal box = (0 -10.845 -10.845) to (57.84 10.845 10.845)
4 by 1 by 1 MPI processor grid
# create atoms
create_atoms 1 region mdRegion
Created 2304 atoms
mass 1 63.550
group internal region mdRegion
2304 atoms in group internal
# specify inter-atomic potential
pair_style eam
pair_coeff * * ../../../../potentials/Cu_u3.eam
# specify neighbor/re-neighboring parameters
neighbor 0.3 bin
#neigh_modify every 10 delay 0 check no
neigh_modify delay 10000 check no
min_modify line quadratic
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
Memory usage per processor = 2.95316 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -8156.16 0 -8156.16 -0.027860375
1 0 -8156.16 0 -8156.16 -0.027860375
Loop time of 0.00696796 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8156.16000524 -8156.16000524 -8156.16000524
Force two-norm initial, final = 8.48911e-13 8.39584e-13
Force max component initial, final = 3.2252e-14 3.01703e-14
Final line search alpha, max atom move = 1 3.01703e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00637144 (91.4391)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000308394 (4.42589)
Outpt time (%) = 0 (0)
Other time (%) = 0.000288129 (4.13505)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15600 max 15504 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 62208
Ave neighs/atom = 27
Neighbor list builds = 0
Dangerous builds = 0
# ID group atc PhysicsType ParameterFile
fix AtC internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh create $E 1 1 mdRegion f p p
fix_modify AtC mesh create 8 1 1 mdRegion f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
fix_modify AtC fields none
fix_modify AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature
fix_modify AtC gradients add displacement
fix_modify AtC set reference_potential_energy
#fix_modify AtC hardy_reset 1
# output
thermo 10
thermo_style custom step pe ke press lx ly lz
fix_modify AtC output consistencyFE 1 text tensor_components
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
# displace atoms
# NOTE we need to figure out how to output post minimize w/o a "run"
# or try to interface with "dump"
# this is fine, no integrator is being used
timestep 0.0
# initial before minimization?
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -8156.16 0 -0.027860375 57.84 21.69 21.69
2 -8156.16 0 -0.027860375 57.84 21.69 21.69
Loop time of 0.0233231 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00238651 (10.2324)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00014317 (0.613858)
Outpt time (%) = 9.87649e-05 (0.423465)
Other time (%) = 0.0206946 (88.7303)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15678 max 15411 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
# increment
variable n equal 10
variable i loop $n
variable i loop 10
# NOTE this does not generate KE
label loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.02892 -10.845 -10.845) to (57.8689 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
Loop time of 0.00727284 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8156.14582163 -8156.14582163 -8156.14582163
Force two-norm initial, final = 1.20171e-12 7.98441e-13
Force max component initial, final = 5.47843e-14 2.98234e-14
Final line search alpha, max atom move = 1 2.98234e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00662339 (91.0702)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000318348 (4.37722)
Outpt time (%) = 0 (0)
Other time (%) = 0.000331104 (4.55261)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15597 max 15508 min
Histogram: 1 0 0 0 1 1 0 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
Loop time of 0.0257035 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00234318 (9.11616)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000141978 (0.552368)
Outpt time (%) = 0.000524282 (2.03973)
Other time (%) = 0.0226941 (88.2917)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15623 max 15488 min
Histogram: 1 1 0 0 0 0 0 1 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.0578689 -10.845 -10.845) to (57.8979 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
Loop time of 0.0075146 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8156.10329875 -8156.10329875 -8156.10329875
Force two-norm initial, final = 1.39476e-12 8.93933e-13
Force max component initial, final = 1.06757e-13 5.59136e-14
Final line search alpha, max atom move = 1 5.59136e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00662279 (88.1324)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000576019 (7.66534)
Outpt time (%) = 0 (0)
Other time (%) = 0.000315785 (4.20229)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15563 max 15540 min
Histogram: 1 1 0 0 0 0 0 0 0 2
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
Loop time of 0.0261716 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00231564 (8.84793)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000177503 (0.678227)
Outpt time (%) = 0.000515521 (1.96977)
Other time (%) = 0.0231629 (88.5041)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15650 max 15466 min
Histogram: 1 0 0 0 2 0 0 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.0868468 -10.845 -10.845) to (57.9268 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
Loop time of 0.00717211 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8156.03247785 -8156.03247785 -8156.03247785
Force two-norm initial, final = 2.13199e-12 8.14844e-13
Force max component initial, final = 1.57712e-13 5.37209e-14
Final line search alpha, max atom move = 1 5.37209e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00664228 (92.6127)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000295341 (4.11791)
Outpt time (%) = 0 (0)
Other time (%) = 0.000234485 (3.2694)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15567 max 15532 min
Histogram: 1 0 0 0 0 0 2 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
Loop time of 0.0259736 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0022732 (8.75199)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000138521 (0.533316)
Outpt time (%) = 0.000501454 (1.93063)
Other time (%) = 0.0230604 (88.7841)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15659 max 15491 min
Histogram: 2 0 0 1 0 0 0 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.115854 -10.845 -10.845) to (57.9559 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
Loop time of 0.00711405 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8155.93340042 -8155.93340042 -8155.93340042
Force two-norm initial, final = 1.09341e-12 6.35419e-13
Force max component initial, final = 5.68295e-14 3.66235e-14
Final line search alpha, max atom move = 1 3.66235e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00653666 (91.8838)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000351727 (4.94412)
Outpt time (%) = 0 (0)
Other time (%) = 0.000225663 (3.17208)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15569 max 15539 min
Histogram: 1 0 0 1 1 0 0 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
Loop time of 0.0247894 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00224578 (9.05945)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000118434 (0.477763)
Outpt time (%) = 0.000524759 (2.11687)
Other time (%) = 0.0219004 (88.3459)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15643 max 15487 min
Histogram: 1 0 0 2 0 0 0 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.144889 -10.845 -10.845) to (57.9849 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
Loop time of 0.00708145 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8155.80610648 -8155.80610648 -8155.80610648
Force two-norm initial, final = 1.05408e-12 6.84939e-13
Force max component initial, final = 5.43732e-14 3.31436e-14
Final line search alpha, max atom move = 1 3.31436e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0065791 (92.9061)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00027436 (3.87435)
Outpt time (%) = 0 (0)
Other time (%) = 0.000227988 (3.21951)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15561 max 15539 min
Histogram: 1 0 0 0 0 1 0 1 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
Loop time of 0.0249755 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00227624 (9.11388)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000126183 (0.505226)
Outpt time (%) = 0.000506043 (2.02616)
Other time (%) = 0.0220671 (88.3547)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15606 max 15482 min
Histogram: 1 0 1 0 0 0 0 0 0 2
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.173954 -10.845 -10.845) to (58.014 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
Loop time of 0.00717849 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8155.65063641 -8155.65063641 -8155.65063641
Force two-norm initial, final = 1.14329e-12 6.31554e-13
Force max component initial, final = 7.85249e-14 4.52208e-14
Final line search alpha, max atom move = 1 4.52208e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00664055 (92.5063)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000303626 (4.22967)
Outpt time (%) = 0 (0)
Other time (%) = 0.000234306 (3.264)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15560 max 15537 min
Histogram: 1 0 0 0 0 0 1 0 0 2
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
Loop time of 0.0250416 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00230002 (9.1848)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000139475 (0.556972)
Outpt time (%) = 0.000503659 (2.01129)
Other time (%) = 0.0220985 (88.2469)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15642 max 15467 min
Histogram: 1 0 1 0 0 0 0 1 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.203048 -10.845 -10.845) to (58.043 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
14 -8155.467 0 -9531.6689 58.246097 21.69 21.69
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
Loop time of 0.00722677 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8155.46703122 -8155.46703122 -8155.46703122
Force two-norm initial, final = 1.009e-12 7.09731e-13
Force max component initial, final = 5.45874e-14 4.54584e-14
Final line search alpha, max atom move = 1 4.54584e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00668418 (92.4921)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000296295 (4.09996)
Outpt time (%) = 0 (0)
Other time (%) = 0.000246286 (3.40798)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15572 max 15532 min
Histogram: 1 0 1 0 0 0 0 1 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
16 -8155.467 0 -9531.6689 58.246097 21.69 21.69
Loop time of 0.0255631 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00230122 (9.00211)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000134051 (0.524393)
Outpt time (%) = 0.000522494 (2.04394)
Other time (%) = 0.0226053 (88.4295)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15669 max 15428 min
Histogram: 1 0 0 1 0 0 0 1 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.232171 -10.845 -10.845) to (58.0722 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
16 -8155.2553 0 -10867.404 58.304343 21.69 21.69
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
Loop time of 0.00715876 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8155.25533188 -8155.25533188 -8155.25533188
Force two-norm initial, final = 1.43358e-12 7.91452e-13
Force max component initial, final = 8.69461e-14 3.39728e-14
Final line search alpha, max atom move = 1 3.39728e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00665361 (92.9436)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000285268 (3.98488)
Outpt time (%) = 0 (0)
Other time (%) = 0.000219882 (3.0715)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15577 max 15529 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
18 -8155.2553 0 -10867.404 58.304343 21.69 21.69
Loop time of 0.0250992 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00226486 (9.02362)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000118792 (0.47329)
Outpt time (%) = 0.000547945 (2.18312)
Other time (%) = 0.0221676 (88.32)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15638 max 15446 min
Histogram: 1 0 0 0 1 0 0 1 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.261324 -10.845 -10.845) to (58.1013 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
18 -8155.0156 0 -12196.682 58.362647 21.69 21.69
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
Loop time of 0.0075621 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8155.01558008 -8155.01558008 -8155.01558008
Force two-norm initial, final = 1.28582e-12 5.73333e-13
Force max component initial, final = 7.8125e-14 4.13116e-14
Final line search alpha, max atom move = 1 4.13116e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00667149 (88.2227)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000599205 (7.9238)
Outpt time (%) = 0 (0)
Other time (%) = 0.000291407 (3.85352)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15592 max 15514 min
Histogram: 1 0 1 0 0 0 0 1 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
20 -8155.0156 0 -12196.682 58.362647 21.69 21.69
Loop time of 0.0248332 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00226468 (9.11956)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000156224 (0.629092)
Outpt time (%) = 0.000511289 (2.05889)
Other time (%) = 0.021901 (88.1925)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15677 max 15419 min
Histogram: 1 0 0 1 0 0 1 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
change_box all x scale 1.001 remap
Changing box ...
orthogonal box = (-0.290505 -10.845 -10.845) to (58.1305 10.845 10.845)
minimize 1.e-10 1.e-10 100000 1000000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
20 -8154.7478 0 -13519.498 58.42101 21.69 21.69
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
Loop time of 0.00733399 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-8154.74781829 -8154.74781829 -8154.74781829
Force two-norm initial, final = 1.23916e-12 7.54091e-13
Force max component initial, final = 6.14256e-14 4.77318e-14
Final line search alpha, max atom move = 1 4.77318e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00667453 (91.0081)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000404775 (5.51916)
Outpt time (%) = 0 (0)
Other time (%) = 0.000254691 (3.47274)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15601 max 15502 min
Histogram: 1 0 1 0 0 0 0 1 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
22 -8154.7478 0 -13519.498 58.42101 21.69 21.69
Loop time of 0.0251675 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00228101 (9.06333)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000118852 (0.472243)
Outpt time (%) = 0.000566065 (2.24919)
Other time (%) = 0.0222015 (88.2152)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1692 ave 1692 max 1692 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 15552 ave 15703 max 15408 min
Histogram: 1 0 1 0 0 0 1 0 0 1
FullNghs: 31104 ave 31104 max 31104 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 124416
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0
next i
jump in.consistency loop_i
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