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lammps/examples/USER/atc/hardy/consistency.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)
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 0.00973231 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 (%) = 0.00784999 (80.6591)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0015716 (16.1482)
Outpt time (%) = 0 (0)
Other time (%) = 0.000310719 (3.19266)
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 0.0224192 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00236547 (10.5511)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000138164 (0.616273)
Outpt time (%) = 8.2016e-05 (0.365829)
Other time (%) = 0.0198336 (88.4668)
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 0.00779516 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 (%) = 0.00677353 (86.8941)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000651658 (8.35978)
Outpt time (%) = 0 (0)
Other time (%) = 0.000369966 (4.7461)
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 0.0254943 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00227147 (8.90972)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000140369 (0.550589)
Outpt time (%) = 0.000540197 (2.11889)
Other time (%) = 0.0225423 (88.4208)
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 0.00767231 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 (%) = 0.00672829 (87.6958)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000635147 (8.27843)
Outpt time (%) = 0 (0)
Other time (%) = 0.000308871 (4.02579)
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 0.0249624 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00229007 (9.17407)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000144899 (0.580468)
Outpt time (%) = 0.000527978 (2.11509)
Other time (%) = 0.0219995 (88.1304)
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 0.00724286 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 (%) = 0.006616 (91.3451)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000389993 (5.38452)
Outpt time (%) = 0 (0)
Other time (%) = 0.000236869 (3.27038)
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 0.027277 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00239098 (8.76556)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000282943 (1.0373)
Outpt time (%) = 0.000542581 (1.98915)
Other time (%) = 0.0240605 (88.208)
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 0.00754726 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 (%) = 0.00672936 (89.163)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000488639 (6.47439)
Outpt time (%) = 0 (0)
Other time (%) = 0.000329256 (4.36259)
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 0.0287197 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00233817 (8.14136)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000192523 (0.670353)
Outpt time (%) = 0.000528574 (1.84046)
Other time (%) = 0.0256604 (89.3478)
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 0.00744414 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 (%) = 0.00671303 (90.1787)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000428855 (5.76098)
Outpt time (%) = 0 (0)
Other time (%) = 0.000302255 (4.06031)
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 0.308466 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0311977 (10.1138)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0343861 (11.1474)
Outpt time (%) = 0.0491735 (15.9413)
Other time (%) = 0.193709 (62.7974)
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 0.00747323 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 (%) = 0.00677121 (90.6062)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000414908 (5.55192)
Outpt time (%) = 0 (0)
Other time (%) = 0.000287116 (3.84192)
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 0.0306832 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00234276 (7.63533)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000187993 (0.612691)
Outpt time (%) = 0.000547528 (1.78446)
Other time (%) = 0.0276049 (89.9675)
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 0.00750625 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 (%) = 0.00679874 (90.5744)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000403047 (5.36948)
Outpt time (%) = 0 (0)
Other time (%) = 0.000304461 (4.05609)
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 0.0308598 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0024218 (7.84775)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000192165 (0.622705)
Outpt time (%) = 0.000563025 (1.82446)
Other time (%) = 0.0276828 (89.7051)
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 0.00752676 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 (%) = 0.00678545 (90.1511)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000427306 (5.67716)
Outpt time (%) = 0 (0)
Other time (%) = 0.000313997 (4.17175)
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 0.0314673 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00241476 (7.67388)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00022167 (0.704444)
Outpt time (%) = 0.000598013 (1.90043)
Other time (%) = 0.0282329 (89.7213)
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 0.00763154 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 (%) = 0.00686592 (89.9677)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00043267 (5.6695)
Outpt time (%) = 0 (0)
Other time (%) = 0.000332952 (4.36284)
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 0.0306571 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00236905 (7.72757)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00019753 (0.644321)
Outpt time (%) = 0.000554502 (1.80873)
Other time (%) = 0.027536 (89.8194)
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 0.00764942 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 (%) = 0.00679928 (88.8862)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000468373 (6.12299)
Outpt time (%) = 0 (0)
Other time (%) = 0.000381768 (4.99081)
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 0.0665491 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00234801 (3.52823)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000183225 (0.275323)
Outpt time (%) = 0.000528991 (0.794889)
Other time (%) = 0.0634888 (95.4016)
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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