git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3169 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
885
examples/USER/atc/hardy/consistency.screen
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885
examples/USER/atc/hardy/consistency.screen
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@ -0,0 +1,885 @@
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LAMMPS (7 Jul 2009)
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log consistency.log
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units metal
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atom_style atomic
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||||
variable L equal 16
|
||||
variable E equal 8
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||||
|
||||
# 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
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region mdRegion block 0 $L -3 3 -3 3
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||||
region mdRegion block 0 16 -3 3 -3 3
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||||
boundary p p p
|
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create_box 1 mdRegion
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||||
Created orthogonal box = (0 -10.845 -10.845) to (57.84 10.845 10.845)
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||||
1 by 1 by 1 processor grid
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||||
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# create atoms
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create_atoms 1 region mdRegion
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||||
Created 2304 atoms
|
||||
mass 1 63.550
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||||
|
||||
group internal region mdRegion
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||||
2304 atoms in group internal
|
||||
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||||
# 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
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 2.60694 Mbytes
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||||
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 0.0242112 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 (%) = 0.023643 (97.6533)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000159502 (0.658795)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000408649 (1.68786)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
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||||
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
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||||
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
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||||
|
||||
# ID group atc PhysicsType ParameterFile
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fix AtC all atc hardy
|
||||
Constructing ATC transfer (hardy)
|
||||
atomPE compute created with ID: 3
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||||
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
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||||
#fix_modify AtC transfer hardy_reset 1
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||||
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||||
# 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"
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||||
# this is fine, no integrator is being used
|
||||
timestep 0.0
|
||||
# initial before minimization?
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||||
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 = 4.47614 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 0.226753 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00827098 (3.64757)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 9.60827e-05 (0.0423733)
|
||||
Outpt time (%) = 6.10352e-05 (0.026917)
|
||||
Other time (%) = 0.218325 (96.2831)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
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||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.0246379 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 (%) = 0.0240541 (97.6301)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000166893 (0.677382)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000416994 (1.69249)
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||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
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||||
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
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||||
Memory usage per processor = 4.55243 Mbytes
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||||
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 0.119391 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00807405 (6.76269)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.38826e-05 (0.0451312)
|
||||
Outpt time (%) = 5.60284e-05 (0.0469285)
|
||||
Other time (%) = 0.111207 (93.1452)
|
||||
|
||||
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
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||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
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||||
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 0.024636 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 = 1.32585e-12 7.30748e-13
|
||||
Force max component initial, final = 8.13585e-14 2.95606e-14
|
||||
Final line search alpha, max atom move = 1 2.95606e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.024039 (97.5767)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00015974 (0.648402)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.00043726 (1.77488)
|
||||
|
||||
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 = 4.55243 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 0.120375 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00805187 (6.689)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.29289e-05 (0.0439701)
|
||||
Outpt time (%) = 6.10352e-05 (0.0507042)
|
||||
Other time (%) = 0.112209 (93.2163)
|
||||
|
||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.0247059 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 = 1.94102e-12 7.61581e-13
|
||||
Force max component initial, final = 1.05763e-13 5.39187e-14
|
||||
Final line search alpha, max atom move = 1 5.39187e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.024051 (97.3491)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000176191 (0.713155)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000478745 (1.93778)
|
||||
|
||||
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 = 4.55243 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 0.120042 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.0080452 (6.70198)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.36442e-05 (0.0446878)
|
||||
Outpt time (%) = 7.9155e-05 (0.0659393)
|
||||
Other time (%) = 0.111864 (93.1874)
|
||||
|
||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.0245981 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 = 1.08269e-12 5.81022e-13
|
||||
Force max component initial, final = 8.02492e-14 2.99639e-14
|
||||
Final line search alpha, max atom move = 1 2.99639e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.0240219 (97.6573)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000160217 (0.65134)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.00041604 (1.69135)
|
||||
|
||||
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 = 4.55243 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 0.120122 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00808311 (6.72908)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.50747e-05 (0.045849)
|
||||
Outpt time (%) = 5.79357e-05 (0.0482307)
|
||||
Other time (%) = 0.111926 (93.1768)
|
||||
|
||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.024632 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 = 1.1313e-12 7.82853e-13
|
||||
Force max component initial, final = 8.02778e-14 5.43714e-14
|
||||
Final line search alpha, max atom move = 1 5.43714e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.0240543 (97.6547)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000161648 (0.656252)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.00041604 (1.68903)
|
||||
|
||||
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 = 4.55243 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 0.120206 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00806189 (6.70672)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.4121e-05 (0.0450235)
|
||||
Outpt time (%) = 5.6982e-05 (0.0474036)
|
||||
Other time (%) = 0.112033 (93.2009)
|
||||
|
||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.024919 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 = 1.14021e-12 6.70937e-13
|
||||
Force max component initial, final = 8.01356e-14 2.94677e-14
|
||||
Final line search alpha, max atom move = 1 2.94677e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.024272 (97.4033)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000189066 (0.758721)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000458002 (1.83796)
|
||||
|
||||
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 = 4.55243 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 0.121576 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00806904 (6.63703)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.38826e-05 (0.0443201)
|
||||
Outpt time (%) = 6.41346e-05 (0.0527526)
|
||||
Other time (%) = 0.113389 (93.2659)
|
||||
|
||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.0250602 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 = 1.08631e-12 6.99247e-13
|
||||
Force max component initial, final = 5.57783e-14 3.60094e-14
|
||||
Final line search alpha, max atom move = 1 3.60094e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.0243783 (97.279)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000192642 (0.768718)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000489235 (1.95224)
|
||||
|
||||
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 = 4.55243 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 0.120006 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00805497 (6.71215)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.4121e-05 (0.0450987)
|
||||
Outpt time (%) = 6.19888e-05 (0.0516548)
|
||||
Other time (%) = 0.111835 (93.1911)
|
||||
|
||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.0249629 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 = 2.06136e-12 1.22509e-12
|
||||
Force max component initial, final = 1.0524e-13 5.42014e-14
|
||||
Final line search alpha, max atom move = 1 5.42014e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.0242603 (97.1853)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000189781 (0.760253)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000512838 (2.0544)
|
||||
|
||||
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 = 4.55243 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 0.119222 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00806999 (6.76888)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.4121e-05 (0.0453952)
|
||||
Outpt time (%) = 5.4121e-05 (0.0453952)
|
||||
Other time (%) = 0.111044 (93.1403)
|
||||
|
||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.024843 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 = 1.42303e-12 6.1217e-13
|
||||
Force max component initial, final = 1.02033e-13 3.68872e-14
|
||||
Final line search alpha, max atom move = 1 3.68872e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.02426 (97.6535)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000159025 (0.640121)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000423908 (1.70635)
|
||||
|
||||
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 = 4.55243 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 0.120457 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.008075 (6.70363)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.36442e-05 (0.0445338)
|
||||
Outpt time (%) = 6.07967e-05 (0.0504717)
|
||||
Other time (%) = 0.112268 (93.2014)
|
||||
|
||||
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"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
WARNING: Resetting reneighboring criteria during minimization
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 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 0.024864 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 = 1.51105e-12 7.3975e-13
|
||||
Force max component initial, final = 1.02474e-13 5.17997e-14
|
||||
Final line search alpha, max atom move = 1 5.17997e-14
|
||||
Iterations, force evaluations = 1 2
|
||||
|
||||
Pair time (%) = 0.0242813 (97.6565)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00016427 (0.660677)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000418425 (1.68286)
|
||||
|
||||
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 = 4.55243 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 0.120968 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00806904 (6.67039)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.31673e-05 (0.0439515)
|
||||
Outpt time (%) = 5.6982e-05 (0.047105)
|
||||
Other time (%) = 0.112789 (93.2386)
|
||||
|
||||
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
|
||||
2767
examples/USER/atc/hardy/eam_kernel_convergence.screen
Normal file
2767
examples/USER/atc/hardy/eam_kernel_convergence.screen
Normal file
File diff suppressed because it is too large
Load Diff
70
examples/USER/atc/hardy/eam_unistrain_cell.screen
Normal file
70
examples/USER/atc/hardy/eam_unistrain_cell.screen
Normal file
@ -0,0 +1,70 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
1 by 1 by 1 processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
atomPE compute created with ID: 3
|
||||
ATC:: created FEM Mesh with 40 Global Nodes, 10 Unique Nodes, and 9 Elements
|
||||
Setting up run ...
|
||||
ATC:: computing bond matrix ..........done
|
||||
ATC:: computing kernel matrix ..........done
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.29119 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.0510271 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0173669 (34.0347)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000237226 (0.464903)
|
||||
Outpt time (%) = 0.00011301 (0.221472)
|
||||
Other time (%) = 0.0333099 (65.279)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
System init for displace_atoms ...
|
||||
Displacing atoms ...
|
||||
ATC:: Warning : text output can create _LARGE_ files
|
||||
Setting up run ...
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.52007 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.19337 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0174251 (9.01126)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000144005 (0.0744712)
|
||||
Outpt time (%) = 0.000128031 (0.0662103)
|
||||
Other time (%) = 0.175673 (90.8481)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
69
examples/USER/atc/hardy/eam_unistrain_mesh.screen
Normal file
69
examples/USER/atc/hardy/eam_unistrain_mesh.screen
Normal file
@ -0,0 +1,69 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
1 by 1 by 1 processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
atomPE compute created with ID: 3
|
||||
ATC:: created FEM Mesh with 40 Global Nodes, 10 Unique Nodes, and 9 Elements
|
||||
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 = 8.29119 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.0511031 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017396 (34.0409)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000231981 (0.453947)
|
||||
Outpt time (%) = 0.000114918 (0.224874)
|
||||
Other time (%) = 0.0333602 (65.2803)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
System init for displace_atoms ...
|
||||
Displacing atoms ...
|
||||
ATC:: Warning : text output can create _LARGE_ files
|
||||
Setting up run ...
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.52007 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.253512 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017252 (6.80518)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 8.2016e-05 (0.0323519)
|
||||
Outpt time (%) = 0.000113964 (0.0449541)
|
||||
Other time (%) = 0.236064 (93.1175)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
70
examples/USER/atc/hardy/eam_unistrain_qcylinder.screen
Normal file
70
examples/USER/atc/hardy/eam_unistrain_qcylinder.screen
Normal file
@ -0,0 +1,70 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
1 by 1 by 1 processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
atomPE compute created with ID: 3
|
||||
ATC:: created FEM Mesh with 40 Global Nodes, 10 Unique Nodes, and 9 Elements
|
||||
Setting up run ...
|
||||
ATC:: computing bond matrix ..........done
|
||||
ATC:: computing kernel matrix ..........done
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.29119 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.0510561 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017345 (33.9723)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000228167 (0.446893)
|
||||
Outpt time (%) = 0.000115156 (0.225548)
|
||||
Other time (%) = 0.0333679 (65.3552)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
System init for displace_atoms ...
|
||||
Displacing atoms ...
|
||||
ATC:: Warning : text output can create _LARGE_ files
|
||||
Setting up run ...
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.52007 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.204668 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017287 (8.44637)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000152111 (0.0743209)
|
||||
Outpt time (%) = 0.000106096 (0.0518382)
|
||||
Other time (%) = 0.187123 (91.4275)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
70
examples/USER/atc/hardy/eam_unistrain_qsphere.screen
Normal file
70
examples/USER/atc/hardy/eam_unistrain_qsphere.screen
Normal file
@ -0,0 +1,70 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
1 by 1 by 1 processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
atomPE compute created with ID: 3
|
||||
ATC:: created FEM Mesh with 40 Global Nodes, 10 Unique Nodes, and 9 Elements
|
||||
Setting up run ...
|
||||
ATC:: computing bond matrix ..........done
|
||||
ATC:: computing kernel matrix ..........done
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.29119 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.0511951 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0174079 (34.003)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00023222 (0.453597)
|
||||
Outpt time (%) = 0.000113964 (0.222607)
|
||||
Other time (%) = 0.0334411 (65.3208)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
System init for displace_atoms ...
|
||||
Displacing atoms ...
|
||||
ATC:: Warning : text output can create _LARGE_ files
|
||||
Setting up run ...
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.52007 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.188848 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0172491 (9.13386)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 8.29697e-05 (0.0439346)
|
||||
Outpt time (%) = 0.000128031 (0.0677957)
|
||||
Other time (%) = 0.171388 (90.7544)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
70
examples/USER/atc/hardy/eam_unistrain_step.screen
Normal file
70
examples/USER/atc/hardy/eam_unistrain_step.screen
Normal file
@ -0,0 +1,70 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
|
||||
1 by 1 by 1 processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
atomPE compute created with ID: 3
|
||||
ATC:: created FEM Mesh with 40 Global Nodes, 10 Unique Nodes, and 9 Elements
|
||||
Setting up run ...
|
||||
ATC:: computing bond matrix ..........done
|
||||
ATC:: computing kernel matrix ..........done
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.29119 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
|
||||
Loop time of 0.051152 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017437 (34.0886)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00022912 (0.447921)
|
||||
Outpt time (%) = 0.000115156 (0.225125)
|
||||
Other time (%) = 0.0333707 (65.2384)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
System init for displace_atoms ...
|
||||
Displacing atoms ...
|
||||
ATC:: Warning : text output can create _LARGE_ files
|
||||
Setting up run ...
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 8.52007 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
2 -17252.771 0 -14787.592 130.14 21.69 21.69
|
||||
Loop time of 0.188943 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0172651 (9.13771)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 8.4877e-05 (0.044922)
|
||||
Outpt time (%) = 0.000100851 (0.0533764)
|
||||
Other time (%) = 0.171492 (90.764)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 6120 ave 6120 max 6120 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 130032 ave 130032 max 130032 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 260064 ave 260064 max 260064 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 260064
|
||||
Ave neighs/atom = 53.1176
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
133
examples/USER/atc/hardy/eam_volume_stretch.screen
Normal file
133
examples/USER/atc/hardy/eam_volume_stretch.screen
Normal file
@ -0,0 +1,133 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
# 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 simRegion block -3 3 -3 3 -3 3
|
||||
region feRegion block -3 3 -3 3 -3 3
|
||||
region mdRegion block -3 3 -3 3 -3 3
|
||||
region mdInternal block -3 3 -3 3 -3 3
|
||||
boundary p p p
|
||||
create_box 1 simRegion
|
||||
Created orthogonal box = (-10.845 -10.845 -10.845) to (10.845 10.845 10.845)
|
||||
1 by 1 by 1 processor grid
|
||||
|
||||
# create atoms
|
||||
create_atoms 1 region mdRegion
|
||||
Created 864 atoms
|
||||
mass 1 63.550
|
||||
|
||||
# specify interal/ghost atoms
|
||||
group internal region mdInternal
|
||||
864 atoms in group internal
|
||||
#group ghost subtract all 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
|
||||
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
|
||||
|
||||
# time integrator
|
||||
fix NVE all nve
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc hardy
|
||||
Constructing ATC transfer (hardy)
|
||||
atomPE compute created with ID: 3
|
||||
fix_modify AtC transfer fields none
|
||||
fix_modify AtC transfer fields add density
|
||||
fix_modify AtC transfer fields add energy
|
||||
fix_modify AtC transfer fields add stress
|
||||
fix_modify AtC neighbor_reset_frequency 100000
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC fem create mesh 2 2 2 feRegion p p p
|
||||
ATC:: created FEM Mesh with 27 Global Nodes, 8 Unique Nodes, and 8 Elements
|
||||
|
||||
log eam_volume_stretch.log
|
||||
|
||||
# equilibrate MD field
|
||||
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
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 = 4.02971 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
0 -3058.56 0 -0.027860375 21.69 21.69 21.69
|
||||
1 -3058.56 1.8391755e-30 -0.027860375 21.69 21.69 21.69
|
||||
Loop time of 0.00839496 on 1 procs for 1 steps with 864 atoms
|
||||
|
||||
Pair time (%) = 0.00306296 (36.4858)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 3.79086e-05 (0.451563)
|
||||
Outpt time (%) = 3.09944e-05 (0.369203)
|
||||
Other time (%) = 0.00526309 (62.6935)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2052 ave 2052 max 2052 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 23328 ave 23328 max 23328 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 46656 ave 46656 max 46656 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 46656
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
# stretch system
|
||||
displace_box all x scale 1.001 y scale 1.001 z scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
|
||||
|
||||
fix_modify AtC transfer output eam_volume_stretchFE 1 text tensor_components
|
||||
ATC:: Warning : text output can create _LARGE_ files
|
||||
# fix_modify AtC transfer atomic_output eam_volume_stretchMD 1 text
|
||||
|
||||
run 1
|
||||
Setting up run ...
|
||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
|
||||
ATC:: cutoff radius 4.95
|
||||
Memory usage per processor = 4.02971 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
|
||||
1 -3058.5204 1.8391755e-30 -4126.8763 21.71169 21.71169 21.71169
|
||||
2 -3058.5204 2.3402676e-29 -4126.8763 21.71169 21.71169 21.71169
|
||||
Loop time of 0.0824161 on 1 procs for 1 steps with 864 atoms
|
||||
|
||||
Pair time (%) = 0.00323987 (3.93112)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.57899e-05 (0.0676931)
|
||||
Outpt time (%) = 2.69413e-05 (0.0326894)
|
||||
Other time (%) = 0.0790935 (95.9685)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 2052 ave 2052 max 2052 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 23328 ave 23328 max 23328 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 46656 ave 46656 max 46656 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 46656
|
||||
Ave neighs/atom = 54
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
73
examples/USER/atc/hardy/in.consistency
Normal file
73
examples/USER/atc/hardy/in.consistency
Normal file
@ -0,0 +1,73 @@
|
||||
# we should see:
|
||||
# * H = Grad u exact except at the free boundaries where we get u at CM != node
|
||||
# * \Delta W / \Delta F = P converging with smaller load step / dt
|
||||
# since W and P are consistent via the balance laws thanks to Hard
|
||||
echo both
|
||||
log consistency.log
|
||||
|
||||
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
|
||||
region mdRegion block 0 $L -3 3 -3 3
|
||||
boundary p p p
|
||||
create_box 1 mdRegion
|
||||
|
||||
# create atoms
|
||||
create_atoms 1 region mdRegion
|
||||
mass 1 63.550
|
||||
|
||||
group internal region mdRegion
|
||||
|
||||
# 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
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC all atc hardy
|
||||
fix_modify AtC transfer internal type internal
|
||||
fix_modify AtC fem create mesh $E 1 1 mdRegion f p p
|
||||
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
|
||||
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
|
||||
# increment
|
||||
variable n equal 10
|
||||
variable i loop $n
|
||||
# NOTE this does not generate KE
|
||||
label loop_i
|
||||
#variable s equal 0.02*$i/$n*$L
|
||||
#print ">>> step $i, displacement $s"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
velocity all set 0 0 0
|
||||
run 1
|
||||
next i
|
||||
jump in.consistency loop_i
|
||||
66
examples/USER/atc/hardy/in.eam_kernel_convergence
Normal file
66
examples/USER/atc/hardy/in.eam_kernel_convergence
Normal file
@ -0,0 +1,66 @@
|
||||
echo both
|
||||
log eam_kernel_convergence.log
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style atomic
|
||||
|
||||
# create system
|
||||
variable a equal 4.08
|
||||
lattice fcc $a
|
||||
region SYSTEM block -6 6 -6 6 -6 6
|
||||
create_box 1 SYSTEM
|
||||
create_atoms 1 region SYSTEM
|
||||
mass 1 196.97
|
||||
group internal region SYSTEM
|
||||
|
||||
# n-th shell at sqrt(n/2) * a for FCC
|
||||
# distances 1:2.9 2:4.1 3:5.1 4:5.8 5:6.5
|
||||
# counts 1:12:12 2:6:18 3:24:42 4:12:54 5:24:78
|
||||
#pair_style lj/cut/smooth 5.456108274435118
|
||||
#pair_coeff * * 0.7242785984051078 2.598146797350056
|
||||
pair_style eam
|
||||
pair_coeff * * ../../../../potentials/Au_u3.eam
|
||||
|
||||
|
||||
# specify neighbor/re-neighboring parameters
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 1000000
|
||||
|
||||
thermo 10
|
||||
thermo_style custom step ke pe pxx pyy pzz pxy
|
||||
|
||||
timestep 0.0
|
||||
reset_timestep 0
|
||||
|
||||
velocity all set 0.0 0.0 0.0 sum no units box
|
||||
|
||||
fix ATC internal atc hardy
|
||||
fix_modify ATC fem create mesh 1 1 1 SYSTEM p p p
|
||||
#fix_modify ATC fem create mesh 2 2 2 SYSTEM p p p
|
||||
#fix_modify ATC fem create mesh 4 4 4 SYSTEM p p p
|
||||
fix_modify ATC transfer fields none
|
||||
fix_modify ATC transfer fields add density stress number_density
|
||||
fix_modify ATC transfer set reference_potential_energy
|
||||
fix_modify ATC transfer output eam_kernel_convergenceFE 1 text tensor_components
|
||||
fix_modify ATC transfer atomic_output eam_kernel_convergenceMD 1 tensor_components
|
||||
fix_modify ATC transfer on_the_fly kernel on
|
||||
fix_modify ATC transfer on_the_fly bond on
|
||||
|
||||
# relative to a
|
||||
variable d equal 0.1
|
||||
variable n equal 60
|
||||
variable i loop $n
|
||||
label loop_i
|
||||
variable R equal $i*$d
|
||||
variable Ra equal $R*$a
|
||||
#fix_modify ATC transfer kernel step ${Ra}
|
||||
#fix_modify ATC transfer kernel quartic_cylinder ${Ra}
|
||||
fix_modify ATC transfer kernel quartic_sphere ${Ra}
|
||||
#fix_modify ATC transfer kernel cell ${Ra}
|
||||
# initial (1)
|
||||
run 1
|
||||
# increment (2)
|
||||
next i
|
||||
jump in.eam_kernel_convergence loop_i
|
||||
|
||||
64
examples/USER/atc/hardy/in.eam_unistrain_cell
Normal file
64
examples/USER/atc/hardy/in.eam_unistrain_cell
Normal file
@ -0,0 +1,64 @@
|
||||
#AtC Thermal Coupling
|
||||
log eam_unistrain_cell.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
#lattice fcc 3.615 origin 0.117 0.117 0.117
|
||||
#lattice fcc 3.615 origin 0.12 0.12 0.12
|
||||
region simRegion block -18 18 -3 3 -3 3
|
||||
region feRegion block -18 18 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 simRegion
|
||||
|
||||
# create atoms
|
||||
region mdRegion block -17 17 -3 3 -3 3
|
||||
create_atoms 1 region mdRegion
|
||||
mass 1 63.550
|
||||
|
||||
# specify interal/ghost atoms
|
||||
region mdInternal block -16 16 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
#group ghost subtract all 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
|
||||
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc hardy
|
||||
fix_modify AtC transfer kernel cell 7.23 7.23 7.23
|
||||
# fix_modify AtC transfer kernel cell 14.46 10.845 10.845
|
||||
# fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC transfer fields none
|
||||
fix_modify AtC transfer fields add density displacement stress energy
|
||||
fix_modify AtC transfer gradients add displacement
|
||||
fix_modify AtC neighbor_reset_frequency 1
|
||||
# fix_modify AtC transfer on_the_fly kernel on
|
||||
# fix_modify AtC transfer on_the_fly bond on
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC fem create mesh 9 1 1 feRegion f p p
|
||||
|
||||
# equilibrate MD field
|
||||
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
|
||||
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
|
||||
|
||||
fix_modify AtC transfer output eam_unistrain_cellFE 1 text tensor_components
|
||||
fix_modify AtC transfer atomic_output eam_unistrain_cellMD 1
|
||||
|
||||
run 1
|
||||
|
||||
60
examples/USER/atc/hardy/in.eam_unistrain_mesh
Normal file
60
examples/USER/atc/hardy/in.eam_unistrain_mesh
Normal file
@ -0,0 +1,60 @@
|
||||
#AtC Thermal Coupling
|
||||
log eam_unistrain_mesh.log
|
||||
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
region simRegion block -18 18 -3 3 -3 3
|
||||
region feRegion block -18 18 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 simRegion
|
||||
|
||||
# create atoms
|
||||
region mdRegion block -17 17 -3 3 -3 3
|
||||
create_atoms 1 region mdRegion
|
||||
mass 1 63.550
|
||||
|
||||
# specify interal/ghost atoms
|
||||
region mdInternal block -16 16 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
#group ghost subtract all 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
|
||||
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc hardy
|
||||
# fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC transfer fields none
|
||||
fix_modify AtC transfer fields add density displacement stress energy
|
||||
fix_modify AtC transfer gradients add displacement
|
||||
fix_modify AtC neighbor_reset_frequency 1
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC fem create mesh 9 1 1 feRegion f p p
|
||||
|
||||
# equilibrate MD field
|
||||
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
|
||||
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
|
||||
|
||||
fix_modify AtC transfer output eam_unistrain_meshFE 1 text tensor_components
|
||||
fix_modify AtC transfer atomic_output eam_unistrain_meshMD 1
|
||||
|
||||
run 1
|
||||
|
||||
66
examples/USER/atc/hardy/in.eam_unistrain_qcylinder
Normal file
66
examples/USER/atc/hardy/in.eam_unistrain_qcylinder
Normal file
@ -0,0 +1,66 @@
|
||||
#AtC Thermal Coupling
|
||||
log eam_unistrain_qcylinder.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
region simRegion block -18 18 -3 3 -3 3
|
||||
region feRegion block -18 18 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 simRegion
|
||||
|
||||
# create atoms
|
||||
region mdRegion block -17 17 -3 3 -3 3
|
||||
create_atoms 1 region mdRegion
|
||||
mass 1 63.550
|
||||
|
||||
# specify interal/ghost atoms
|
||||
region mdInternal block -16 16 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
#group ghost subtract all 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
|
||||
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc hardy
|
||||
fix_modify AtC transfer kernel quartic_cylinder 9.0375
|
||||
# fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC transfer fields none
|
||||
fix_modify AtC transfer fields add density displacement stress energy
|
||||
fix_modify AtC transfer gradients add displacement
|
||||
fix_modify AtC neighbor_reset_frequency 1
|
||||
# fix_modify AtC transfer on_the_fly kernel on
|
||||
# fix_modify AtC transfer on_the_fly bond on
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC fem create mesh 9 1 1 feRegion f p p
|
||||
|
||||
# specify atom types
|
||||
fix_modify AtC transfer internal type internal
|
||||
fix_modify AtC transfer boundary type ghost
|
||||
|
||||
# equilibrate MD field
|
||||
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
|
||||
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
|
||||
|
||||
fix_modify AtC transfer output eam_unistrain_qcylinderFE 1 text
|
||||
fix_modify AtC transfer atomic_output eam_unistrain_qcylinderMD 1
|
||||
|
||||
run 1
|
||||
|
||||
67
examples/USER/atc/hardy/in.eam_unistrain_qsphere
Normal file
67
examples/USER/atc/hardy/in.eam_unistrain_qsphere
Normal file
@ -0,0 +1,67 @@
|
||||
#AtC Thermal Coupling
|
||||
log eam_unistrain_qsphere.log
|
||||
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
region simRegion block -18 18 -3 3 -3 3
|
||||
region feRegion block -18 18 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 simRegion
|
||||
|
||||
# create atoms
|
||||
region mdRegion block -17 17 -3 3 -3 3
|
||||
create_atoms 1 region mdRegion
|
||||
mass 1 63.550
|
||||
|
||||
# specify interal/ghost atoms
|
||||
region mdInternal block -16 16 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
#group ghost subtract all 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
|
||||
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc hardy
|
||||
fix_modify AtC transfer kernel quartic_sphere 9.0375
|
||||
# fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC transfer fields none
|
||||
fix_modify AtC transfer fields add density displacement stress energy
|
||||
fix_modify AtC transfer gradients add displacement
|
||||
fix_modify AtC neighbor_reset_frequency 1
|
||||
# fix_modify AtC transfer on_the_fly kernel on
|
||||
# fix_modify AtC transfer on_the_fly bond on
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC fem create mesh 9 1 1 feRegion f p p
|
||||
|
||||
# specify atom types
|
||||
fix_modify AtC transfer internal type internal
|
||||
fix_modify AtC transfer boundary type ghost
|
||||
|
||||
# equilibrate MD field
|
||||
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
|
||||
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
|
||||
|
||||
fix_modify AtC transfer output eam_unistrain_qsphereFE 1 text
|
||||
fix_modify AtC transfer atomic_output eam_unistrain_qsphereMD 1
|
||||
|
||||
run 1
|
||||
|
||||
66
examples/USER/atc/hardy/in.eam_unistrain_step
Normal file
66
examples/USER/atc/hardy/in.eam_unistrain_step
Normal file
@ -0,0 +1,66 @@
|
||||
#AtC Thermal Coupling
|
||||
log eam_unistrain_step.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
region simRegion block -18 18 -3 3 -3 3
|
||||
region feRegion block -18 18 -3 3 -3 3
|
||||
boundary f p p
|
||||
create_box 1 simRegion
|
||||
|
||||
# create atoms
|
||||
region mdRegion block -17 17 -3 3 -3 3
|
||||
create_atoms 1 region mdRegion
|
||||
mass 1 63.550
|
||||
|
||||
# specify interal/ghost atoms
|
||||
region mdInternal block -16 16 -3 3 -3 3
|
||||
group internal region mdInternal
|
||||
#group ghost subtract all 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
|
||||
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc hardy
|
||||
fix_modify AtC transfer kernel step 9.0375
|
||||
# fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC transfer fields none
|
||||
fix_modify AtC transfer fields add density displacement stress energy
|
||||
fix_modify AtC transfer gradients add displacement
|
||||
fix_modify AtC neighbor_reset_frequency 1
|
||||
# fix_modify AtC transfer on_the_fly kernel on
|
||||
# fix_modify AtC transfer on_the_fly bond on
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC fem create mesh 9 1 1 feRegion f p p
|
||||
|
||||
# specify atom types
|
||||
fix_modify AtC transfer internal type internal
|
||||
fix_modify AtC transfer boundary type ghost
|
||||
|
||||
# equilibrate MD field
|
||||
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
|
||||
displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
|
||||
|
||||
fix_modify AtC transfer output eam_unistrain_stepFE 1 text
|
||||
fix_modify AtC transfer atomic_output eam_unistrain_stepMD 1
|
||||
|
||||
run 1
|
||||
|
||||
66
examples/USER/atc/hardy/in.eam_volume_stretch
Normal file
66
examples/USER/atc/hardy/in.eam_volume_stretch
Normal file
@ -0,0 +1,66 @@
|
||||
#AtC Thermal Coupling
|
||||
echo both
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
region simRegion block -3 3 -3 3 -3 3
|
||||
region feRegion block -3 3 -3 3 -3 3
|
||||
region mdRegion block -3 3 -3 3 -3 3
|
||||
region mdInternal block -3 3 -3 3 -3 3
|
||||
boundary p p p
|
||||
create_box 1 simRegion
|
||||
|
||||
# create atoms
|
||||
create_atoms 1 region mdRegion
|
||||
mass 1 63.550
|
||||
|
||||
# specify interal/ghost atoms
|
||||
group internal region mdInternal
|
||||
#group ghost subtract all 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
|
||||
|
||||
# setup thermal output
|
||||
thermo 10
|
||||
thermo_style custom step pe ke press lx ly lz
|
||||
|
||||
|
||||
# time integrator
|
||||
fix NVE all nve
|
||||
|
||||
# ID group atc PhysicsType ParameterFile
|
||||
fix AtC internal atc hardy
|
||||
fix_modify AtC transfer fields none
|
||||
fix_modify AtC transfer fields add density
|
||||
fix_modify AtC transfer fields add energy
|
||||
fix_modify AtC transfer fields add stress
|
||||
fix_modify AtC neighbor_reset_frequency 100000
|
||||
|
||||
# ID part keywords nx ny nz region
|
||||
fix_modify AtC fem create mesh 2 2 2 feRegion p p p
|
||||
|
||||
log eam_volume_stretch.log
|
||||
|
||||
# equilibrate MD field
|
||||
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
run 1
|
||||
|
||||
# stretch system
|
||||
displace_box all x scale 1.001 y scale 1.001 z scale 1.001
|
||||
|
||||
fix_modify AtC transfer output eam_volume_stretchFE 1 text tensor_components
|
||||
# fix_modify AtC transfer atomic_output eam_volume_stretchMD 1 text
|
||||
|
||||
run 1
|
||||
|
||||
26
examples/USER/atc/hardy/in.nvt
Normal file
26
examples/USER/atc/hardy/in.nvt
Normal file
@ -0,0 +1,26 @@
|
||||
read_restart nvt.restart
|
||||
|
||||
lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
|
||||
region box block 0 5 0 5 0 5
|
||||
|
||||
pair_coeff 1 1 0.2381 3.405
|
||||
|
||||
group internal region box
|
||||
|
||||
fix ATC internal atc hardy
|
||||
fix_modify ATC fem create mesh 1 1 1 box p p p
|
||||
fix_modify ATC atom_element_map eulerian 100
|
||||
fix_modify ATC transfer fields none
|
||||
fix_modify ATC transfer fields add density energy stress temperature
|
||||
fix_modify ATC transfer output nvtFE 100 text
|
||||
|
||||
thermo 100
|
||||
compute_modify thermo_temp extra 0
|
||||
thermo_style custom step temp etotal ke pe press
|
||||
log nvt.log
|
||||
|
||||
timestep 4.0
|
||||
reset_timestep 0
|
||||
fix NVT all nvt 30 30 10 drag 0.2
|
||||
run 1000
|
||||
|
||||
Reference in New Issue
Block a user