877 lines
30 KiB
Plaintext
877 lines
30 KiB
Plaintext
LAMMPS (12 Jan 2013)
|
|
log consistency.log
|
|
|
|
units metal
|
|
atom_style atomic
|
|
atom_modify sort 0 1
|
|
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)
|
|
1 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 = 2.9579 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 0.0263638 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8156.16000525 -8156.16000525 -8156.16000525
|
|
Force two-norm initial, final = 8.49262e-13 8.39871e-13
|
|
Force max component initial, final = 3.22242e-14 3.00038e-14
|
|
Final line search alpha, max atom move = 1 3.00038e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0255749 (97.0075)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000288963 (1.09606)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000499964 (1.8964)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 62208
|
|
Ave neighs/atom = 27
|
|
Neighbor list builds = 0
|
|
Dangerous builds = 0
|
|
|
|
# ID group atc PhysicsType ParameterFile
|
|
fix AtC all atc hardy
|
|
Constructing ATC transfer (hardy)
|
|
atomPE compute created with ID: 3
|
|
fix_modify AtC transfer internal type internal
|
|
fix_modify AtC fem create mesh $E 1 1 mdRegion f p p
|
|
fix_modify AtC fem create mesh 8 1 1 mdRegion f p p
|
|
ATC:: created FEM Mesh with 36 Global Nodes, 9 Unique Nodes, and 8 Elements
|
|
fix_modify AtC transfer fields none
|
|
fix_modify AtC transfer fields add density displacement stress energy eshelby_stress temperature
|
|
fix_modify AtC transfer gradients add displacement
|
|
fix_modify AtC transfer set reference_potential_energy
|
|
#fix_modify AtC transfer hardy_reset 1
|
|
|
|
# output
|
|
thermo 10
|
|
thermo_style custom step pe ke press lx ly lz
|
|
fix_modify AtC transfer output consistencyFE 1 text tensor_components
|
|
ATC:: Warning : text output can create _LARGE_ files
|
|
fix_modify AtC transfer atomic_output consistencyMD 1
|
|
|
|
# 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
|
|
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.78897 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 0.197476 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.0089829 (4.54886)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.00012517 (0.0633848)
|
|
Outpt time (%) = 4.29153e-05 (0.0217319)
|
|
Other time (%) = 0.188325 (95.366)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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 $n
|
|
variable i loop 10
|
|
# NOTE this does not generate KE
|
|
label loop_i
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.02723 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8156.14582166 -8156.14582166 -8156.14582166
|
|
Force two-norm initial, final = 1.20102e-12 8.09841e-13
|
|
Force max component initial, final = 5.46594e-14 3.00922e-14
|
|
Final line search alpha, max atom move = 1 3.00922e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0264421 (97.1062)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000286102 (1.05069)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000501871 (1.84308)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.112819 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00889111 (7.88086)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000100136 (0.088758)
|
|
Outpt time (%) = 4.22001e-05 (0.0374051)
|
|
Other time (%) = 0.103786 (91.993)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.027204 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8156.10329877 -8156.10329877 -8156.10329877
|
|
Force two-norm initial, final = 1.40241e-12 8.94576e-13
|
|
Force max component initial, final = 1.06387e-13 5.59414e-14
|
|
Final line search alpha, max atom move = 1 5.59414e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0264099 (97.0807)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000291824 (1.07272)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000502348 (1.84659)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.112333 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00886989 (7.89608)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000102043 (0.09084)
|
|
Outpt time (%) = 4.19617e-05 (0.0373548)
|
|
Other time (%) = 0.103319 (91.9757)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.027216 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8156.03247786 -8156.03247786 -8156.03247786
|
|
Force two-norm initial, final = 2.13063e-12 8.13549e-13
|
|
Force max component initial, final = 1.57216e-13 5.40783e-14
|
|
Final line search alpha, max atom move = 1 5.40783e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0264249 (97.0933)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000289202 (1.06262)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000501871 (1.84403)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.112513 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00891304 (7.9218)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.799e-05 (0.0870923)
|
|
Outpt time (%) = 4.19617e-05 (0.037295)
|
|
Other time (%) = 0.10346 (91.9538)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.0272419 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8155.93340043 -8155.93340043 -8155.93340043
|
|
Force two-norm initial, final = 1.09237e-12 6.34198e-13
|
|
Force max component initial, final = 5.6663e-14 3.73182e-14
|
|
Final line search alpha, max atom move = 1 3.73182e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0264537 (97.1066)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000288963 (1.06073)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000499249 (1.83265)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.11246 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00886917 (7.8865)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.799e-05 (0.0871331)
|
|
Outpt time (%) = 4.31538e-05 (0.0383725)
|
|
Other time (%) = 0.10345 (91.988)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.027277 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8155.80610649 -8155.80610649 -8155.80610649
|
|
Force two-norm initial, final = 1.05419e-12 6.87292e-13
|
|
Force max component initial, final = 5.43445e-14 3.41394e-14
|
|
Final line search alpha, max atom move = 1 3.41394e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0264866 (97.1025)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000291109 (1.06723)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000499249 (1.83029)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.112385 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00889611 (7.91574)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.70364e-05 (0.0863428)
|
|
Outpt time (%) = 4.31538e-05 (0.0383981)
|
|
Other time (%) = 0.103349 (91.9595)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.0274398 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8155.65063643 -8155.65063643 -8155.65063643
|
|
Force two-norm initial, final = 1.14301e-12 6.31459e-13
|
|
Force max component initial, final = 7.85908e-14 4.51722e-14
|
|
Final line search alpha, max atom move = 1 4.51722e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.026654 (97.1362)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000284195 (1.0357)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000501633 (1.82812)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.112741 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00890708 (7.90048)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.60827e-05 (0.0852243)
|
|
Outpt time (%) = 4.19617e-05 (0.0372195)
|
|
Other time (%) = 0.103696 (91.9771)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.0274611 on 1 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 = 1.00962e-12 7.12727e-13
|
|
Force max component initial, final = 5.63612e-14 4.59164e-14
|
|
Final line search alpha, max atom move = 1 4.59164e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.02668 (97.1558)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000283003 (1.03056)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000498056 (1.81368)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.112602 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00888014 (7.88631)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.67979e-05 (0.0859647)
|
|
Outpt time (%) = 4.19617e-05 (0.0372655)
|
|
Other time (%) = 0.103583 (91.9905)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.0274651 on 1 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 = 1.43478e-12 7.938e-13
|
|
Force max component initial, final = 8.71334e-14 3.40752e-14
|
|
Final line search alpha, max atom move = 1 3.40752e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0266731 (97.1162)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000295162 (1.07468)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000496864 (1.80907)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.112447 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00889087 (7.90672)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000101805 (0.0905357)
|
|
Outpt time (%) = 4.19617e-05 (0.0373168)
|
|
Other time (%) = 0.103412 (91.9654)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.027447 on 1 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 = 1.28885e-12 5.67844e-13
|
|
Force max component initial, final = 7.82412e-14 4.01363e-14
|
|
Final line search alpha, max atom move = 1 4.01363e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.0266609 (97.1361)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000284195 (1.03543)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000501871 (1.82851)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.112461 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00890493 (7.91825)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.799e-05 (0.0871326)
|
|
Outpt time (%) = 4.00543e-05 (0.0356162)
|
|
Other time (%) = 0.103418 (91.959)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|
|
#variable s equal 0.02*$i/$n*$L
|
|
#print ">>> step $i, displacement $s"
|
|
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 ...
|
|
Memory usage per processor = 5.85709 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 0.0275021 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Minimization stats:
|
|
Stopping criterion = energy tolerance
|
|
Energy initial, next-to-last, final =
|
|
-8154.7478183 -8154.7478183 -8154.7478183
|
|
Force two-norm initial, final = 1.24003e-12 7.60434e-13
|
|
Force max component initial, final = 5.33219e-14 4.33395e-14
|
|
Final line search alpha, max atom move = 1 4.33395e-14
|
|
Iterations, force evaluations = 1 2
|
|
|
|
Pair time (%) = 0.02672 (97.1565)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 0.000285149 (1.03683)
|
|
Outpt time (%) = 0 (0)
|
|
Other time (%) = 0.000496864 (1.80664)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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:: conversion factor for energy/vol -> stress 1.60218e+06
|
|
ATC:: cutoff radius 4.95
|
|
Memory usage per processor = 4.86526 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 0.11249 on 1 procs for 1 steps with 2304 atoms
|
|
|
|
Pair time (%) = 0.00891304 (7.92341)
|
|
Neigh time (%) = 0 (0)
|
|
Comm time (%) = 9.799e-05 (0.08711)
|
|
Outpt time (%) = 4.19617e-05 (0.0373026)
|
|
Other time (%) = 0.103437 (91.9522)
|
|
|
|
Nlocal: 2304 ave 2304 max 2304 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 3852 ave 3852 max 3852 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 62208 ave 62208 max 62208 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 124416 ave 124416 max 124416 min
|
|
Histogram: 1 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
|