git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9277 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -1,8 +1,9 @@
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LAMMPS (7 Jul 2009)
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LAMMPS (12 Jan 2013)
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log consistency.log
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units metal
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units metal
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atom_style atomic
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atom_modify sort 0 1
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variable L equal 16
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variable E equal 8
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||||
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@ -14,12 +15,12 @@ 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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1 by 1 by 1 MPI processor grid
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# create atoms
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create_atoms 1 region mdRegion
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Created 2304 atoms
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mass 1 63.550
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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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@ -35,13 +36,13 @@ neigh_modify delay 10000 check no
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min_modify line quadratic
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minimize 1.e-10 1.e-10 100000 1000000
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||||
WARNING: Resetting reneighboring criteria during minimization
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WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
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||||
Setting up minimization ...
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Memory usage per processor = 2.60694 Mbytes
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||||
Memory usage per processor = 2.9579 Mbytes
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||||
Step Temp E_pair E_mol TotEng Press
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||||
0 0 -8156.16 0 -8156.16 -0.027860375
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1 0 -8156.16 0 -8156.16 -0.027860375
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||||
Loop time of 0.0242112 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.0263638 on 1 procs for 1 steps with 2304 atoms
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||||
Minimization stats:
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||||
Stopping criterion = energy tolerance
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@ -52,11 +53,11 @@ Minimization stats:
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||||
Final line search alpha, max atom move = 1 3.00038e-14
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Iterations, force evaluations = 1 2
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Pair time (%) = 0.023643 (97.6533)
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Pair time (%) = 0.0255749 (97.0075)
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||||
Neigh time (%) = 0 (0)
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||||
Comm time (%) = 0.000159502 (0.658795)
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||||
Comm time (%) = 0.000288963 (1.09606)
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||||
Outpt time (%) = 0 (0)
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||||
Other time (%) = 0.000408649 (1.68786)
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Other time (%) = 0.000499964 (1.8964)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -78,9 +79,9 @@ fix_modify AtC transfer internal type internal
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fix_modify AtC fem create mesh $E 1 1 mdRegion f p p
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fix_modify AtC fem create mesh 8 1 1 mdRegion f p p
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ATC:: created FEM Mesh with 36 Global Nodes, 9 Unique Nodes, and 8 Elements
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fix_modify AtC transfer fields none
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fix_modify AtC transfer fields none
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fix_modify AtC transfer fields add density displacement stress energy eshelby_stress temperature
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fix_modify AtC transfer gradients add displacement
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fix_modify AtC transfer gradients add displacement
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fix_modify AtC transfer set reference_potential_energy
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#fix_modify AtC transfer hardy_reset 1
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@ -102,17 +103,17 @@ Setting up run ...
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ATC:: computing bond matrix ...........done
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ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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ATC:: cutoff radius 4.95
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Memory usage per processor = 4.47614 Mbytes
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Memory usage per processor = 4.78897 Mbytes
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||||
Step PotEng KinEng Press Lx Ly Lz
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1 -8156.16 0 -0.027860375 57.84 21.69 21.69
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2 -8156.16 0 -0.027860375 57.84 21.69 21.69
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Loop time of 0.226753 on 1 procs for 1 steps with 2304 atoms
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Loop time of 0.197476 on 1 procs for 1 steps with 2304 atoms
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Pair time (%) = 0.00827098 (3.64757)
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Pair time (%) = 0.0089829 (4.54886)
|
||||
Neigh time (%) = 0 (0)
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||||
Comm time (%) = 9.60827e-05 (0.0423733)
|
||||
Outpt time (%) = 6.10352e-05 (0.026917)
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||||
Other time (%) = 0.218325 (96.2831)
|
||||
Comm time (%) = 0.00012517 (0.0633848)
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||||
Outpt time (%) = 4.29153e-05 (0.0217319)
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||||
Other time (%) = 0.188325 (95.366)
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||||
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -135,18 +136,17 @@ variable i loop 10
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label loop_i
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#variable s equal 0.02*$i/$n*$L
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#print ">>> step $i, displacement $s"
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#displace_box all x delta 0 $s units lattice
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displace_box all x scale 1.001
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System init for displace_box ...
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Displacing box ...
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||||
change_box all x scale 1.001 remap
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Changing box ...
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orthogonal box = (-0.02892 -10.845 -10.845) to (57.8689 10.845 10.845)
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minimize 1.e-10 1.e-10 100000 1000000
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||||
WARNING: Resetting reneighboring criteria during minimization
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||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
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||||
Setting up minimization ...
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||||
Memory usage per processor = 5.46796 Mbytes
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Memory usage per processor = 5.85709 Mbytes
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||||
Step PotEng KinEng Press Lx Ly Lz
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||||
2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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||||
Loop time of 0.0246379 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.02723 on 1 procs for 1 steps with 2304 atoms
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||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
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@ -157,11 +157,11 @@ Minimization stats:
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||||
Final line search alpha, max atom move = 1 3.00922e-14
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Iterations, force evaluations = 1 2
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|
||||
Pair time (%) = 0.0240541 (97.6301)
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||||
Pair time (%) = 0.0264421 (97.1062)
|
||||
Neigh time (%) = 0 (0)
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||||
Comm time (%) = 0.000166893 (0.677382)
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||||
Comm time (%) = 0.000286102 (1.05069)
|
||||
Outpt time (%) = 0 (0)
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||||
Other time (%) = 0.000416994 (1.69249)
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Other time (%) = 0.000501871 (1.84308)
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Nlocal: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -181,17 +181,17 @@ Dangerous builds = 0
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||||
Setting up run ...
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||||
ATC:: conversion factor for energy/vol -> stress 1.60218e+06
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||||
ATC:: cutoff radius 4.95
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Memory usage per processor = 4.55243 Mbytes
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Memory usage per processor = 4.86526 Mbytes
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||||
Step PotEng KinEng Press Lx Ly Lz
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||||
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
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||||
Loop time of 0.119391 on 1 procs for 1 steps with 2304 atoms
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||||
Loop time of 0.112819 on 1 procs for 1 steps with 2304 atoms
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||||
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||||
Pair time (%) = 0.00807405 (6.76269)
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||||
Pair time (%) = 0.00889111 (7.88086)
|
||||
Neigh time (%) = 0 (0)
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||||
Comm time (%) = 5.38826e-05 (0.0451312)
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||||
Outpt time (%) = 5.60284e-05 (0.0469285)
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||||
Other time (%) = 0.111207 (93.1452)
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||||
Comm time (%) = 0.000100136 (0.088758)
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||||
Outpt time (%) = 4.22001e-05 (0.0374051)
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||||
Other time (%) = 0.103786 (91.993)
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||||
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||||
Nlocal: 2304 ave 2304 max 2304 min
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||||
Histogram: 1 0 0 0 0 0 0 0 0 0
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||||
@ -210,33 +210,32 @@ next i
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jump in.consistency loop_i
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||||
#variable s equal 0.02*$i/$n*$L
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#print ">>> step $i, displacement $s"
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#displace_box all x delta 0 $s units lattice
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displace_box all x scale 1.001
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System init for displace_box ...
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Displacing box ...
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change_box all x scale 1.001 remap
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Changing box ...
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orthogonal box = (-0.0578689 -10.845 -10.845) to (57.8979 10.845 10.845)
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||||
minimize 1.e-10 1.e-10 100000 1000000
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||||
WARNING: Resetting reneighboring criteria during minimization
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||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
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||||
Setting up minimization ...
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||||
Memory usage per processor = 5.46796 Mbytes
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||||
Memory usage per processor = 5.85709 Mbytes
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||||
Step PotEng KinEng Press Lx Ly Lz
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||||
4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
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Loop time of 0.024636 on 1 procs for 1 steps with 2304 atoms
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Loop time of 0.027204 on 1 procs for 1 steps with 2304 atoms
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||||
Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-8156.10329877 -8156.10329877 -8156.10329877
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Force two-norm initial, final = 1.32585e-12 7.30748e-13
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Force max component initial, final = 8.13585e-14 2.95606e-14
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Final line search alpha, max atom move = 1 2.95606e-14
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Force two-norm initial, final = 1.40241e-12 8.94576e-13
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Force max component initial, final = 1.06387e-13 5.59414e-14
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||||
Final line search alpha, max atom move = 1 5.59414e-14
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||||
Iterations, force evaluations = 1 2
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||||
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||||
Pair time (%) = 0.024039 (97.5767)
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||||
Pair time (%) = 0.0264099 (97.0807)
|
||||
Neigh time (%) = 0 (0)
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||||
Comm time (%) = 0.00015974 (0.648402)
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||||
Comm time (%) = 0.000291824 (1.07272)
|
||||
Outpt time (%) = 0 (0)
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||||
Other time (%) = 0.00043726 (1.77488)
|
||||
Other time (%) = 0.000502348 (1.84659)
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||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
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||||
Histogram: 1 0 0 0 0 0 0 0 0 0
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||||
@ -256,17 +255,17 @@ Dangerous builds = 0
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||||
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
|
||||
Memory usage per processor = 4.86526 Mbytes
|
||||
Step PotEng KinEng Press Lx Ly Lz
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||||
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
|
||||
Loop time of 0.112333 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00805187 (6.689)
|
||||
Pair time (%) = 0.00886989 (7.89608)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.29289e-05 (0.0439701)
|
||||
Outpt time (%) = 6.10352e-05 (0.0507042)
|
||||
Other time (%) = 0.112209 (93.2163)
|
||||
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
|
||||
@ -285,33 +284,32 @@ next i
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||||
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
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||||
displace_box all x scale 1.001
|
||||
System init for displace_box ...
|
||||
Displacing box ...
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||||
change_box all x scale 1.001 remap
|
||||
Changing box ...
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||||
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
|
||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
|
||||
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 0.0247059 on 1 procs for 1 steps with 2304 atoms
|
||||
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 = 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
|
||||
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 (%) = 0.024051 (97.3491)
|
||||
Pair time (%) = 0.0264249 (97.0933)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000176191 (0.713155)
|
||||
Comm time (%) = 0.000289202 (1.06262)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000478745 (1.93778)
|
||||
Other time (%) = 0.000501871 (1.84403)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -331,17 +329,17 @@ Dangerous builds = 0
|
||||
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
|
||||
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 0.120042 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.112513 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.0080452 (6.70198)
|
||||
Pair time (%) = 0.00891304 (7.9218)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.36442e-05 (0.0446878)
|
||||
Outpt time (%) = 7.9155e-05 (0.0659393)
|
||||
Other time (%) = 0.111864 (93.1874)
|
||||
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
|
||||
@ -360,33 +358,32 @@ 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 ...
|
||||
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
|
||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
|
||||
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 0.0245981 on 1 procs for 1 steps with 2304 atoms
|
||||
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 = 1.08269e-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
|
||||
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 (%) = 0.0240219 (97.6573)
|
||||
Pair time (%) = 0.0264537 (97.1066)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000160217 (0.65134)
|
||||
Comm time (%) = 0.000288963 (1.06073)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.00041604 (1.69135)
|
||||
Other time (%) = 0.000499249 (1.83265)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -406,17 +403,17 @@ Dangerous builds = 0
|
||||
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
|
||||
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 0.120122 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.11246 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00808311 (6.72908)
|
||||
Pair time (%) = 0.00886917 (7.8865)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.50747e-05 (0.045849)
|
||||
Outpt time (%) = 5.79357e-05 (0.0482307)
|
||||
Other time (%) = 0.111926 (93.1768)
|
||||
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
|
||||
@ -435,33 +432,32 @@ 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 ...
|
||||
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
|
||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
|
||||
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 0.024632 on 1 procs for 1 steps with 2304 atoms
|
||||
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 = 1.1313e-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
|
||||
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 (%) = 0.0240543 (97.6547)
|
||||
Pair time (%) = 0.0264866 (97.1025)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000161648 (0.656252)
|
||||
Comm time (%) = 0.000291109 (1.06723)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.00041604 (1.68903)
|
||||
Other time (%) = 0.000499249 (1.83029)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -481,17 +477,17 @@ Dangerous builds = 0
|
||||
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
|
||||
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 0.120206 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.112385 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00806189 (6.70672)
|
||||
Pair time (%) = 0.00889611 (7.91574)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.4121e-05 (0.0450235)
|
||||
Outpt time (%) = 5.6982e-05 (0.0474036)
|
||||
Other time (%) = 0.112033 (93.2009)
|
||||
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
|
||||
@ -510,33 +506,32 @@ 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 ...
|
||||
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
|
||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
|
||||
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 0.024919 on 1 procs for 1 steps with 2304 atoms
|
||||
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 = 1.14021e-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
|
||||
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 (%) = 0.024272 (97.4033)
|
||||
Pair time (%) = 0.026654 (97.1362)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000189066 (0.758721)
|
||||
Comm time (%) = 0.000284195 (1.0357)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000458002 (1.83796)
|
||||
Other time (%) = 0.000501633 (1.82812)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -556,17 +551,17 @@ Dangerous builds = 0
|
||||
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
|
||||
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 0.121576 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.112741 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00806904 (6.63703)
|
||||
Pair time (%) = 0.00890708 (7.90048)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.38826e-05 (0.0443201)
|
||||
Outpt time (%) = 6.41346e-05 (0.0527526)
|
||||
Other time (%) = 0.113389 (93.2659)
|
||||
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
|
||||
@ -585,33 +580,32 @@ 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 ...
|
||||
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
|
||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
|
||||
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 0.0250602 on 1 procs for 1 steps with 2304 atoms
|
||||
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 = 1.08631e-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
|
||||
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 (%) = 0.0243783 (97.279)
|
||||
Pair time (%) = 0.02668 (97.1558)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000192642 (0.768718)
|
||||
Comm time (%) = 0.000283003 (1.03056)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000489235 (1.95224)
|
||||
Other time (%) = 0.000498056 (1.81368)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -631,17 +625,17 @@ Dangerous builds = 0
|
||||
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
|
||||
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 0.120006 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.112602 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00805497 (6.71215)
|
||||
Pair time (%) = 0.00888014 (7.88631)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.4121e-05 (0.0450987)
|
||||
Outpt time (%) = 6.19888e-05 (0.0516548)
|
||||
Other time (%) = 0.111835 (93.1911)
|
||||
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
|
||||
@ -660,33 +654,32 @@ 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 ...
|
||||
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
|
||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
|
||||
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 0.0249629 on 1 procs for 1 steps with 2304 atoms
|
||||
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 = 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
|
||||
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 (%) = 0.0242603 (97.1853)
|
||||
Pair time (%) = 0.0266731 (97.1162)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000189781 (0.760253)
|
||||
Comm time (%) = 0.000295162 (1.07468)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000512838 (2.0544)
|
||||
Other time (%) = 0.000496864 (1.80907)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -706,17 +699,17 @@ Dangerous builds = 0
|
||||
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
|
||||
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 0.119222 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.112447 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00806999 (6.76888)
|
||||
Pair time (%) = 0.00889087 (7.90672)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.4121e-05 (0.0453952)
|
||||
Outpt time (%) = 5.4121e-05 (0.0453952)
|
||||
Other time (%) = 0.111044 (93.1403)
|
||||
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
|
||||
@ -735,33 +728,32 @@ 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 ...
|
||||
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
|
||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
|
||||
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 0.024843 on 1 procs for 1 steps with 2304 atoms
|
||||
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 = 1.42303e-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
|
||||
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 (%) = 0.02426 (97.6535)
|
||||
Pair time (%) = 0.0266609 (97.1361)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000159025 (0.640121)
|
||||
Comm time (%) = 0.000284195 (1.03543)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000423908 (1.70635)
|
||||
Other time (%) = 0.000501871 (1.82851)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -781,17 +773,17 @@ Dangerous builds = 0
|
||||
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
|
||||
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 0.120457 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.112461 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.008075 (6.70363)
|
||||
Pair time (%) = 0.00890493 (7.91825)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.36442e-05 (0.0445338)
|
||||
Outpt time (%) = 6.07967e-05 (0.0504717)
|
||||
Other time (%) = 0.112268 (93.2014)
|
||||
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
|
||||
@ -810,33 +802,32 @@ 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 ...
|
||||
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
|
||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||
Setting up minimization ...
|
||||
Memory usage per processor = 5.46796 Mbytes
|
||||
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 0.024864 on 1 procs for 1 steps with 2304 atoms
|
||||
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 = 1.51105e-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
|
||||
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 (%) = 0.0242813 (97.6565)
|
||||
Pair time (%) = 0.02672 (97.1565)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00016427 (0.660677)
|
||||
Comm time (%) = 0.000285149 (1.03683)
|
||||
Outpt time (%) = 0 (0)
|
||||
Other time (%) = 0.000418425 (1.68286)
|
||||
Other time (%) = 0.000496864 (1.80664)
|
||||
|
||||
Nlocal: 2304 ave 2304 max 2304 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -856,17 +847,17 @@ Dangerous builds = 0
|
||||
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
|
||||
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 0.120968 on 1 procs for 1 steps with 2304 atoms
|
||||
Loop time of 0.11249 on 1 procs for 1 steps with 2304 atoms
|
||||
|
||||
Pair time (%) = 0.00806904 (6.67039)
|
||||
Pair time (%) = 0.00891304 (7.92341)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.31673e-05 (0.0439515)
|
||||
Outpt time (%) = 5.6982e-05 (0.047105)
|
||||
Other time (%) = 0.112789 (93.2386)
|
||||
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
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,7 +1,7 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (12 Jan 2013)
|
||||
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
|
||||
1 by 1 by 1 MPI processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
@ -12,17 +12,17 @@ Setting up run ...
|
||||
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
|
||||
Memory usage per processor = 8.83292 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
|
||||
Loop time of 0.062633 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0173669 (34.0347)
|
||||
Pair time (%) = 0.020469 (32.6808)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000237226 (0.464903)
|
||||
Outpt time (%) = 0.00011301 (0.221472)
|
||||
Other time (%) = 0.0333099 (65.279)
|
||||
Comm time (%) = 0.00018692 (0.298437)
|
||||
Outpt time (%) = 8.70228e-05 (0.138941)
|
||||
Other time (%) = 0.0418901 (66.8819)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -37,23 +37,22 @@ 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
|
||||
Memory usage per processor = 9.13809 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
|
||||
Loop time of 0.182935 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0174251 (9.01126)
|
||||
Pair time (%) = 0.0202942 (11.0937)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000144005 (0.0744712)
|
||||
Outpt time (%) = 0.000128031 (0.0662103)
|
||||
Other time (%) = 0.175673 (90.8481)
|
||||
Comm time (%) = 0.000153065 (0.0836716)
|
||||
Outpt time (%) = 6.50883e-05 (0.03558)
|
||||
Other time (%) = 0.162423 (88.7871)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (12 Jan 2013)
|
||||
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
|
||||
1 by 1 by 1 MPI processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
@ -11,17 +11,17 @@ 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
|
||||
Memory usage per processor = 8.83292 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
|
||||
Loop time of 0.0626969 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017396 (34.0409)
|
||||
Pair time (%) = 0.0204611 (32.6349)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000231981 (0.453947)
|
||||
Outpt time (%) = 0.000114918 (0.224874)
|
||||
Other time (%) = 0.0333602 (65.2803)
|
||||
Comm time (%) = 0.000186682 (0.297753)
|
||||
Outpt time (%) = 8.2016e-05 (0.130813)
|
||||
Other time (%) = 0.0419672 (66.9365)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -36,23 +36,22 @@ 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
|
||||
Memory usage per processor = 9.13809 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
|
||||
Loop time of 0.23357 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017252 (6.80518)
|
||||
Pair time (%) = 0.020292 (8.68778)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 8.2016e-05 (0.0323519)
|
||||
Outpt time (%) = 0.000113964 (0.0449541)
|
||||
Other time (%) = 0.236064 (93.1175)
|
||||
Comm time (%) = 0.000166893 (0.0714531)
|
||||
Outpt time (%) = 6.38962e-05 (0.0273563)
|
||||
Other time (%) = 0.213047 (91.2134)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (12 Jan 2013)
|
||||
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
|
||||
1 by 1 by 1 MPI processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
@ -12,17 +12,17 @@ Setting up run ...
|
||||
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
|
||||
Memory usage per processor = 8.83292 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
|
||||
Loop time of 0.0626462 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017345 (33.9723)
|
||||
Pair time (%) = 0.020498 (32.7203)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000228167 (0.446893)
|
||||
Outpt time (%) = 0.000115156 (0.225548)
|
||||
Other time (%) = 0.0333679 (65.3552)
|
||||
Comm time (%) = 0.000189066 (0.3018)
|
||||
Outpt time (%) = 8.41618e-05 (0.134345)
|
||||
Other time (%) = 0.0418749 (66.8435)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -37,23 +37,22 @@ 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
|
||||
Memory usage per processor = 9.13809 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
|
||||
Loop time of 0.195493 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017287 (8.44637)
|
||||
Pair time (%) = 0.020318 (10.3932)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.000152111 (0.0743209)
|
||||
Outpt time (%) = 0.000106096 (0.0518382)
|
||||
Other time (%) = 0.187123 (91.4275)
|
||||
Comm time (%) = 0.00015378 (0.0786626)
|
||||
Outpt time (%) = 6.48499e-05 (0.0331724)
|
||||
Other time (%) = 0.174957 (89.4949)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (12 Jan 2013)
|
||||
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
|
||||
1 by 1 by 1 MPI processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
@ -12,17 +12,17 @@ Setting up run ...
|
||||
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
|
||||
Memory usage per processor = 8.83292 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
|
||||
Loop time of 0.0626481 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0174079 (34.003)
|
||||
Pair time (%) = 0.020453 (32.6474)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00023222 (0.453597)
|
||||
Outpt time (%) = 0.000113964 (0.222607)
|
||||
Other time (%) = 0.0334411 (65.3208)
|
||||
Comm time (%) = 0.000185966 (0.296843)
|
||||
Outpt time (%) = 8.2016e-05 (0.130915)
|
||||
Other time (%) = 0.0419271 (66.9248)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -37,23 +37,22 @@ 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
|
||||
Memory usage per processor = 9.13809 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
|
||||
Loop time of 0.182941 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0172491 (9.13386)
|
||||
Pair time (%) = 0.0202801 (11.0856)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 8.29697e-05 (0.0439346)
|
||||
Outpt time (%) = 0.000128031 (0.0677957)
|
||||
Other time (%) = 0.171388 (90.7544)
|
||||
Comm time (%) = 0.000152826 (0.0835386)
|
||||
Outpt time (%) = 6.50883e-05 (0.0355788)
|
||||
Other time (%) = 0.162443 (88.7953)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
@ -1,7 +1,7 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (12 Jan 2013)
|
||||
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
|
||||
1 by 1 by 1 MPI processor grid
|
||||
Created 4896 atoms
|
||||
4608 atoms in group internal
|
||||
Constructing ATC transfer (hardy)
|
||||
@ -12,17 +12,17 @@ Setting up run ...
|
||||
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
|
||||
Memory usage per processor = 8.83292 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
|
||||
Loop time of 0.062566 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.017437 (34.0886)
|
||||
Pair time (%) = 0.020539 (32.8278)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 0.00022912 (0.447921)
|
||||
Outpt time (%) = 0.000115156 (0.225125)
|
||||
Other time (%) = 0.0333707 (65.2384)
|
||||
Comm time (%) = 0.000174761 (0.279322)
|
||||
Outpt time (%) = 8.58307e-05 (0.137184)
|
||||
Other time (%) = 0.0417664 (66.7557)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -37,23 +37,22 @@ 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
|
||||
Memory usage per processor = 9.13809 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
|
||||
Loop time of 0.180487 on 1 procs for 1 steps with 4896 atoms
|
||||
|
||||
Pair time (%) = 0.0172651 (9.13771)
|
||||
Pair time (%) = 0.0203531 (11.2767)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 8.4877e-05 (0.044922)
|
||||
Outpt time (%) = 0.000100851 (0.0533764)
|
||||
Other time (%) = 0.171492 (90.764)
|
||||
Comm time (%) = 0.000156879 (0.08692)
|
||||
Outpt time (%) = 6.48499e-05 (0.0359305)
|
||||
Other time (%) = 0.159912 (88.6004)
|
||||
|
||||
Nlocal: 4896 ave 4896 max 4896 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
@ -1,7 +1,8 @@
|
||||
LAMMPS (7 Jul 2009)
|
||||
LAMMPS (12 Jan 2013)
|
||||
|
||||
units metal
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
@ -13,12 +14,12 @@ 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
|
||||
1 by 1 by 1 MPI processor grid
|
||||
|
||||
# create atoms
|
||||
create_atoms 1 region mdRegion
|
||||
Created 864 atoms
|
||||
mass 1 63.550
|
||||
mass 1 63.550
|
||||
|
||||
# specify interal/ghost atoms
|
||||
group internal region mdInternal
|
||||
@ -39,13 +40,13 @@ thermo_style custom step pe ke press lx ly lz
|
||||
|
||||
|
||||
# time integrator
|
||||
fix NVE all nve
|
||||
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 none
|
||||
fix_modify AtC transfer fields add density
|
||||
fix_modify AtC transfer fields add energy
|
||||
fix_modify AtC transfer fields add stress
|
||||
@ -60,23 +61,23 @@ log eam_volume_stretch.log
|
||||
# equilibrate MD field
|
||||
|
||||
timestep 0.001
|
||||
reset_timestep 0
|
||||
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
|
||||
Memory usage per processor = 4.34254 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
|
||||
Loop time of 0.0108039 on 1 procs for 1 steps with 864 atoms
|
||||
|
||||
Pair time (%) = 0.00306296 (36.4858)
|
||||
Pair time (%) = 0.00339484 (31.4223)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 3.79086e-05 (0.451563)
|
||||
Outpt time (%) = 3.09944e-05 (0.369203)
|
||||
Other time (%) = 0.00526309 (62.6935)
|
||||
Comm time (%) = 5.6982e-05 (0.527419)
|
||||
Outpt time (%) = 2.88486e-05 (0.26702)
|
||||
Other time (%) = 0.00732327 (67.7833)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -92,10 +93,12 @@ 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 ...
|
||||
# stretch system
|
||||
change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap
|
||||
Changing box ...
|
||||
orthogonal box = (-10.8558 -10.845 -10.845) to (10.8558 10.845 10.845)
|
||||
orthogonal box = (-10.8558 -10.8558 -10.845) to (10.8558 10.8558 10.845)
|
||||
orthogonal box = (-10.8558 -10.8558 -10.8558) to (10.8558 10.8558 10.8558)
|
||||
|
||||
fix_modify AtC transfer output eam_volume_stretchFE 1 text tensor_components
|
||||
ATC:: Warning : text output can create _LARGE_ files
|
||||
@ -105,17 +108,17 @@ 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
|
||||
Memory usage per processor = 4.34254 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
|
||||
Loop time of 0.0757251 on 1 procs for 1 steps with 864 atoms
|
||||
|
||||
Pair time (%) = 0.00323987 (3.93112)
|
||||
Pair time (%) = 0.00336003 (4.43715)
|
||||
Neigh time (%) = 0 (0)
|
||||
Comm time (%) = 5.57899e-05 (0.0676931)
|
||||
Outpt time (%) = 2.69413e-05 (0.0326894)
|
||||
Other time (%) = 0.0790935 (95.9685)
|
||||
Comm time (%) = 4.91142e-05 (0.0648586)
|
||||
Outpt time (%) = 2.88486e-05 (0.0380966)
|
||||
Other time (%) = 0.0722871 (95.4599)
|
||||
|
||||
Nlocal: 864 ave 864 max 864 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
@ -7,6 +7,7 @@ log consistency.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
variable L equal 16
|
||||
variable E equal 8
|
||||
|
||||
@ -64,8 +65,7 @@ variable i loop $n
|
||||
label loop_i
|
||||
#variable s equal 0.02*$i/$n*$L
|
||||
#print ">>> step $i, displacement $s"
|
||||
#displace_box all x delta 0 $s units lattice
|
||||
displace_box all x scale 1.001
|
||||
change_box all x scale 1.001 remap
|
||||
minimize 1.e-10 1.e-10 100000 1000000
|
||||
velocity all set 0 0 0
|
||||
run 1
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
echo both
|
||||
log eam_kernel_convergence.log
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style atomic
|
||||
log eam_kernel_convergence.log
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
|
||||
# create system
|
||||
variable a equal 4.08
|
||||
|
||||
@ -3,6 +3,7 @@ log eam_unistrain_cell.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
|
||||
@ -4,6 +4,7 @@ log eam_unistrain_mesh.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
|
||||
@ -3,6 +3,7 @@ log eam_unistrain_qcylinder.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
|
||||
@ -4,6 +4,7 @@ log eam_unistrain_qsphere.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
|
||||
@ -3,6 +3,7 @@ log eam_unistrain_step.log
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
|
||||
@ -3,6 +3,7 @@ echo both
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
atom_modify sort 0 1
|
||||
|
||||
# create domain
|
||||
lattice fcc 3.615 origin 0.25 0.25 0.25
|
||||
@ -57,7 +58,7 @@ reset_timestep 0
|
||||
run 1
|
||||
|
||||
# stretch system
|
||||
displace_box all x scale 1.001 y scale 1.001 z scale 1.001
|
||||
change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap
|
||||
|
||||
fix_modify AtC transfer output eam_volume_stretchFE 1 text tensor_components
|
||||
# fix_modify AtC transfer atomic_output eam_volume_stretchMD 1 text
|
||||
|
||||
@ -1,8 +1,13 @@
|
||||
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
|
||||
units real
|
||||
atom_style atomic
|
||||
echo both
|
||||
dimension 3
|
||||
boundary p p p
|
||||
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
|
||||
read_data nvt.data
|
||||
|
||||
pair_style lj/cut 13.0
|
||||
pair_coeff 1 1 0.2381 3.405
|
||||
|
||||
group internal region box
|
||||
@ -21,6 +26,6 @@ log nvt.log
|
||||
|
||||
timestep 4.0
|
||||
reset_timestep 0
|
||||
fix NVT all nvt 30 30 10 drag 0.2
|
||||
fix NVT all nvt temp 30 30 10 drag 0.2 tchain 1
|
||||
run 1000
|
||||
|
||||
|
||||
Reference in New Issue
Block a user