git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9514 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
70
examples/body/log.body.18Feb13.linux.1
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70
examples/body/log.body.18Feb13.linux.1
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|||||||
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LAMMPS (18 Feb 2013)
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||||||
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# 2d polygon nparticle bodies
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||||||
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||||||
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units lj
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||||||
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dimension 2
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||||||
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atom_style body nparticle 2 6
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||||||
|
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||||||
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read_data data.body
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||||||
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orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
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||||||
|
1 by 1 by 1 MPI processor grid
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||||||
|
100 atoms
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||||||
|
100 bodies
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||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
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||||||
|
|
||||||
|
pair_style body 5.0
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||||||
|
pair_coeff * * 1.0 1.0
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||||||
|
|
||||||
|
neighbor 0.3 bin
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||||||
|
|
||||||
|
fix 1 all nve/body
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||||||
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fix 2 all enforce2d
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||||||
|
|
||||||
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#compute 1 all body/local type 1 2 3
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||||||
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#dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
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||||||
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||||||
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thermo 500
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run 10000
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Memory usage per processor = 3.13483 Mbytes
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||||||
|
Step Temp E_pair E_mol TotEng Press
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||||||
|
0 1.44 -0.63799525 0 0.78760475 -0.15028724
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||||||
|
500 1.5537157 -1.5243356 0 0.013843001 0.2654775
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||||||
|
1000 1.5681616 -1.8003444 0 -0.2478644 0.07601415
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||||||
|
1500 1.6994347 -1.7246456 0 -0.04220525 0.3664501
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||||||
|
2000 1.6587022 -1.6970163 0 -0.054901081 0.10137795
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||||||
|
2500 1.7859516 -1.8212698 0 -0.053177671 0.35400181
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||||||
|
3000 1.7865459 -1.730183 0 0.038497352 0.28330983
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||||||
|
3500 2.0521408 -1.98222 0 0.049399375 0.088928245
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||||||
|
4000 1.721448 -1.7409775 0 -0.036743968 0.12815274
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||||||
|
4500 1.6189244 -1.7257177 0 -0.12298249 0.21501422
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||||||
|
5000 1.5828072 -1.6501894 0 -0.083210213 0.33447691
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||||||
|
5500 1.8562352 -1.7632936 0 0.074379269 0.24273308
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||||||
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6000 1.4818079 -1.6942298 0 -0.22723999 0.22470999
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||||||
|
6500 1.5229137 -1.6249423 0 -0.11725778 -0.043041211
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||||||
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7000 1.5930761 -1.5349749 0 0.04217044 0.072621368
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||||||
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7500 1.7251412 -1.7620322 0 -0.05414237 -0.052083575
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||||||
|
8000 1.7843737 -1.6422594 0 0.12427062 0.3924994
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||||||
|
8500 1.9344759 -1.7880774 0 0.12705368 0.32652919
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||||||
|
9000 1.6338929 -1.6889133 0 -0.071359354 0.3793827
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||||||
|
9500 1.5180082 -1.7729127 0 -0.27008457 0.27223707
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||||||
|
10000 1.6133128 -1.7939587 0 -0.19677903 0.18983194
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||||||
|
Loop time of 2.02483 on 1 procs for 10000 steps with 100 atoms
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||||||
|
|
||||||
|
Pair time (%) = 1.79988 (88.8902)
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|
Neigh time (%) = 0.0158422 (0.782395)
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||||||
|
Comm time (%) = 0.0324693 (1.60355)
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|
Outpt time (%) = 0.000159264 (0.00786552)
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|
Other time (%) = 0.176485 (8.71602)
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||||||
|
|
||||||
|
Nlocal: 100 ave 100 max 100 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
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|
Nghost: 85 ave 85 max 85 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
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||||||
|
Neighs: 424 ave 424 max 424 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
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||||||
|
|
||||||
|
Total # of neighbors = 424
|
||||||
|
Ave neighs/atom = 4.24
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||||||
|
Neighbor list builds = 795
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||||||
|
Dangerous builds = 83
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||||||
70
examples/body/log.body.18Feb13.linux.4
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70
examples/body/log.body.18Feb13.linux.4
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@ -0,0 +1,70 @@
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|||||||
|
LAMMPS (18 Feb 2013)
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||||||
|
# 2d polygon nparticle bodies
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
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atom_style body nparticle 2 6
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||||||
|
|
||||||
|
read_data data.body
|
||||||
|
orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
100 atoms
|
||||||
|
100 bodies
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
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|
|
||||||
|
pair_style body 5.0
|
||||||
|
pair_coeff * * 1.0 1.0
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||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
|
||||||
|
fix 1 all nve/body
|
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|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#compute 1 all body/local type 1 2 3
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#dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
|
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|
|
||||||
|
thermo 500
|
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|
run 10000
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|
Memory usage per processor = 3.10704 Mbytes
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|
Step Temp E_pair E_mol TotEng Press
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|
0 1.44 -0.63799525 0 0.78760475 -0.15028724
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||||||
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500 1.5537157 -1.5243356 0 0.013843001 0.2654775
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||||||
|
1000 1.5681616 -1.8003444 0 -0.2478644 0.07601415
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||||||
|
1500 1.6994347 -1.7246456 0 -0.042205239 0.36645011
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2000 1.6586974 -1.6970115 0 -0.054901078 0.10137999
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||||||
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2500 1.7878623 -1.8213737 0 -0.051390011 0.35530747
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3000 1.7043715 -1.6613359 0 0.025991881 0.27048518
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||||||
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3500 1.6313416 -1.5250929 0 0.089935264 0.10510436
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||||||
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4000 1.5883641 -1.7692022 0 -0.1967218 0.50882304
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||||||
|
4500 1.5897207 -1.5634198 0 0.010403642 0.24598267
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|
5000 1.4849734 -1.5512049 0 -0.081081244 -0.028399888
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||||||
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5500 1.6074988 -1.7000582 0 -0.10863448 0.42879191
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||||||
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6000 1.6106093 -1.5850749 0 0.0094282394 0.4115976
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||||||
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6500 1.8169151 -1.7996899 0 -0.00094400747 0.21677584
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||||||
|
7000 1.5487579 -1.6028263 0 -0.069555913 0.23742891
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||||||
|
7500 1.7231927 -1.8001082 0 -0.094147408 -0.016712191
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||||||
|
8000 1.5832288 -1.7242109 0 -0.15681439 0.33204
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||||||
|
8500 1.9002455 -1.866332 0 0.014911066 0.28393405
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||||||
|
9000 1.5916225 -1.6032424 0 -0.027536096 0.48213053
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||||||
|
9500 1.6326075 -1.7974673 0 -0.18118584 0.078132294
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||||||
|
10000 1.3851677 -1.49406 0 -0.12274404 0.18606978
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||||||
|
Loop time of 0.705195 on 4 procs for 10000 steps with 100 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.463261 (65.6926)
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||||||
|
Neigh time (%) = 0.00452006 (0.640966)
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||||||
|
Comm time (%) = 0.181194 (25.6941)
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||||||
|
Outpt time (%) = 0.000352561 (0.0499949)
|
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|
Other time (%) = 0.0558674 (7.92226)
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||||||
|
|
||||||
|
Nlocal: 25 ave 25 max 25 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
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|
Nghost: 43.75 ave 48 max 40 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
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|
Neighs: 101.5 ave 113 max 91 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 1 0 1
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||||||
|
|
||||||
|
Total # of neighbors = 406
|
||||||
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Ave neighs/atom = 4.06
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Neighbor list builds = 805
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||||||
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Dangerous builds = 97
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||||||
125
examples/colloid/log.colloid.18Feb13.linux.1
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125
examples/colloid/log.colloid.18Feb13.linux.1
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|||||||
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LAMMPS (18 Feb 2013)
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||||||
|
# Big colloid particles and small LJ particles
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style sphere
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
lattice sq 0.01
|
||||||
|
Lattice spacing in x,y,z = 10 10 10
|
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region box block 0 30 0 30 -0.5 0.5
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create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -5) to (300 300 5)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
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|
Created 900 atoms
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||||||
|
|
||||||
|
set group all type/fraction 2 0.96 23984
|
||||||
|
861 settings made for type/fraction
|
||||||
|
|
||||||
|
set type 1 mass 9
|
||||||
|
39 settings made for mass
|
||||||
|
set type 2 mass 1
|
||||||
|
861 settings made for mass
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
|
||||||
|
|
||||||
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# multi neighbor and comm for efficiency
|
||||||
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|
||||||
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neighbor 1 multi
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||||||
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neigh_modify delay 0
|
||||||
|
communicate multi
|
||||||
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|
||||||
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# colloid potential
|
||||||
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|
||||||
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pair_style colloid 12.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
||||||
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pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
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||||||
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pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
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||||||
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||||||
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fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
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fix 2 all enforce2d
|
||||||
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||||||
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#dump 1 all atom 1000 dump.colloid
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#dump 1 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
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||||||
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#dump_modify 1 pad 5 adiam 1 5.0 adiam 2 1.5
|
||||||
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||||||
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thermo_style custom step temp epair etotal press vol
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thermo 1000
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||||||
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|
||||||
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timestep 0.005
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||||||
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run 50000
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|
Memory usage per processor = 2.9658 Mbytes
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Step Temp E_pair TotEng Press Volume
|
||||||
|
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
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||||||
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1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
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||||||
|
2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
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||||||
|
3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
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||||||
|
4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
|
||||||
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5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577
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||||||
|
6000 2.1073992 0.0076702433 2.1127279 0.097655997 21544.211
|
||||||
|
7000 2.084579 -0.0022304831 2.0800323 0.11014552 17791.284
|
||||||
|
8000 2.0677538 0.00059800188 2.0660543 0.12718796 15494.44
|
||||||
|
9000 2.0545977 0.0064465732 2.0587614 0.15002732 13864.665
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||||||
|
10000 2.0482054 0.010661731 2.0565913 0.17497885 12553.11
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||||||
|
11000 2.0360539 0.022283053 2.0560747 0.18608443 11469.573
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||||||
|
12000 2.0488819 0.012601482 2.0592068 0.20752397 10547.355
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||||||
|
13000 2.0307724 0.027945421 2.0564614 0.23492616 9791.6008
|
||||||
|
14000 2.0291712 0.024760645 2.0516772 0.25749445 9166.0223
|
||||||
|
15000 2.0421329 0.011858836 2.0517227 0.26019128 8645.5059
|
||||||
|
16000 2.0321296 0.023089154 2.0529608 0.30100779 8173.8988
|
||||||
|
17000 2.0339883 0.020841935 2.0525702 0.31937035 7749.9866
|
||||||
|
18000 2.0165994 0.039101369 2.0534601 0.33206939 7399.5633
|
||||||
|
19000 2.0174571 0.03075954 2.045975 0.37582663 7115.1621
|
||||||
|
20000 2.0235743 0.033645074 2.054971 0.37789661 6779.655
|
||||||
|
21000 2.0086918 0.052575979 2.0590359 0.47587927 6468.3757
|
||||||
|
22000 2.0186512 0.035185664 2.0515939 0.39489244 6270.2423
|
||||||
|
23000 2.0159704 0.037209936 2.0509404 0.42372164 6090.2568
|
||||||
|
24000 2.0262103 0.034411154 2.0583702 0.46377965 5878.6019
|
||||||
|
25000 2.0136031 0.040396972 2.0517627 0.49998462 5706.6657
|
||||||
|
26000 2.0118123 0.04348596 2.0530629 0.52601904 5555.535
|
||||||
|
27000 2.0483861 0.010622163 2.0567323 0.46408289 5439.3763
|
||||||
|
28000 1.9775694 0.0880593 2.0634314 0.60451974 5303.7986
|
||||||
|
29000 2.0161573 0.051647461 2.0655645 0.55856521 5154.8346
|
||||||
|
30000 2.0154349 0.045614723 2.0588102 0.55640547 5067.2252
|
||||||
|
31000 2.0264636 0.042015926 2.0662279 0.58323212 4966.2146
|
||||||
|
32000 1.9946148 0.074464523 2.0668631 0.64405663 4840.3505
|
||||||
|
33000 2.016998 0.046624054 2.0613809 0.6520715 4765.5247
|
||||||
|
34000 2.0086574 0.060996501 2.067422 0.6530397 4666.4569
|
||||||
|
35000 2.0203252 0.05402663 2.0721071 0.69134002 4595.6514
|
||||||
|
36000 2.0271451 0.041489394 2.0663822 0.65114797 4526.2978
|
||||||
|
37000 2.0183469 0.064565854 2.0806701 0.70724758 4446.6465
|
||||||
|
38000 2.0049133 0.065280115 2.0679658 0.76328332 4389.5655
|
||||||
|
39000 2.0254497 0.05173788 2.0749371 0.75604831 4332.6535
|
||||||
|
40000 2.0019046 0.080413589 2.0800938 0.78175962 4254.5071
|
||||||
|
41000 2.0246809 0.05297341 2.0754047 0.77404015 4193.7093
|
||||||
|
42000 2.0254595 0.058651302 2.0818603 0.81823656 4135.9705
|
||||||
|
43000 2.0007241 0.083353246 2.0818543 0.82002543 4082.2245
|
||||||
|
44000 1.994415 0.089912333 2.0821113 0.98373573 4051.5787
|
||||||
|
45000 2.0130937 0.07986583 2.0907228 0.97054142 3991.453
|
||||||
|
46000 1.9997536 0.094509733 2.0920414 0.90955799 3926.3675
|
||||||
|
47000 2.0026833 0.086980098 2.0874382 1.1140455 3885.3495
|
||||||
|
48000 2.0217273 0.077640083 2.0971211 0.94719095 3829.7776
|
||||||
|
49000 1.9778606 0.11563852 2.0913015 1.1107597 3798.5114
|
||||||
|
50000 2.038067 0.060063696 2.0958661 1.0030415 3763.2003
|
||||||
|
Loop time of 8.78756 on 1 procs for 50000 steps with 900 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 4.14849 (47.2086)
|
||||||
|
Neigh time (%) = 1.09428 (12.4526)
|
||||||
|
Comm time (%) = 0.430549 (4.89953)
|
||||||
|
Outpt time (%) = 0.00056386 (0.00641657)
|
||||||
|
Other time (%) = 3.11369 (35.4329)
|
||||||
|
|
||||||
|
Nlocal: 900 ave 900 max 900 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 515 ave 515 max 515 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 5990 ave 5990 max 5990 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 5990
|
||||||
|
Ave neighs/atom = 6.65556
|
||||||
|
Neighbor list builds = 3145
|
||||||
|
Dangerous builds = 0
|
||||||
125
examples/colloid/log.colloid.18Feb13.linux.4
Normal file
125
examples/colloid/log.colloid.18Feb13.linux.4
Normal file
@ -0,0 +1,125 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Big colloid particles and small LJ particles
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style sphere
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
lattice sq 0.01
|
||||||
|
Lattice spacing in x,y,z = 10 10 10
|
||||||
|
region box block 0 30 0 30 -0.5 0.5
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -5) to (300 300 5)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 900 atoms
|
||||||
|
|
||||||
|
set group all type/fraction 2 0.96 23984
|
||||||
|
861 settings made for type/fraction
|
||||||
|
|
||||||
|
set type 1 mass 9
|
||||||
|
39 settings made for mass
|
||||||
|
set type 2 mass 1
|
||||||
|
861 settings made for mass
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
|
||||||
|
|
||||||
|
# multi neighbor and comm for efficiency
|
||||||
|
|
||||||
|
neighbor 1 multi
|
||||||
|
neigh_modify delay 0
|
||||||
|
communicate multi
|
||||||
|
|
||||||
|
# colloid potential
|
||||||
|
|
||||||
|
pair_style colloid 12.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
||||||
|
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
||||||
|
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
||||||
|
|
||||||
|
fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 1000 dump.colloid
|
||||||
|
|
||||||
|
#dump 1 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5
|
||||||
|
#dump_modify 1 pad 5 adiam 1 5.0 adiam 2 1.5
|
||||||
|
|
||||||
|
thermo_style custom step temp epair etotal press vol
|
||||||
|
thermo 1000
|
||||||
|
|
||||||
|
timestep 0.005
|
||||||
|
|
||||||
|
run 50000
|
||||||
|
Memory usage per processor = 2.8708 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press Volume
|
||||||
|
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
||||||
|
1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
|
||||||
|
2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
|
||||||
|
3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
|
||||||
|
4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
|
||||||
|
5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577
|
||||||
|
6000 2.1073955 0.0076740311 2.112728 0.097657373 21544.21
|
||||||
|
7000 2.0843684 -0.001996932 2.0800555 0.11036967 17791.247
|
||||||
|
8000 2.0640518 0.0014998478 2.0632583 0.1290879 15498.836
|
||||||
|
9000 2.0466103 0.010705612 2.0550419 0.15352798 13893.115
|
||||||
|
10000 2.0318438 0.028356097 2.0579423 0.18270659 12603.157
|
||||||
|
11000 2.0483114 0.011317082 2.0573526 0.18793572 11521.407
|
||||||
|
12000 2.0465451 0.011178196 2.0554494 0.20917582 10593.908
|
||||||
|
13000 2.0339418 0.020973133 2.052655 0.22462811 9837.666
|
||||||
|
14000 2.0352875 0.021186021 2.054212 0.25973065 9169.0201
|
||||||
|
15000 2.0397627 0.016745562 2.0542419 0.26379715 8580.3575
|
||||||
|
16000 2.0306726 0.019939485 2.0483558 0.30415554 8135.4142
|
||||||
|
17000 2.0303715 0.023425678 2.0515413 0.29717285 7732.4398
|
||||||
|
18000 2.0091196 0.046353117 2.0532404 0.4201013 7321.9473
|
||||||
|
19000 2.0069004 0.044794224 2.0494648 0.37207191 7008.5252
|
||||||
|
20000 2.0293906 0.02286811 2.0500038 0.37743862 6770.2412
|
||||||
|
21000 2.0151565 0.035150252 2.0480677 0.42245372 6563.7655
|
||||||
|
22000 1.9931286 0.061233296 2.0521473 0.44215378 6387.0047
|
||||||
|
23000 2.0095257 0.04877004 2.0560629 0.4359382 6146.7894
|
||||||
|
24000 2.0244673 0.041537999 2.0637559 0.47433783 5904.2578
|
||||||
|
25000 2.0411374 0.014657985 2.0535275 0.42934196 5714.3163
|
||||||
|
26000 2.0101343 0.048931921 2.0568327 0.58433419 5557.1491
|
||||||
|
27000 2.010355 0.044833431 2.0529547 0.53172163 5441.607
|
||||||
|
28000 2.0075626 0.056527165 2.0618592 0.54811055 5312.0333
|
||||||
|
29000 2.0279913 0.036953425 2.0626914 0.53888357 5165.8026
|
||||||
|
30000 2.0014479 0.062210877 2.0614349 0.61283256 5028.4409
|
||||||
|
31000 2.0072038 0.060184255 2.0651578 0.62321627 4918.8388
|
||||||
|
32000 2.0250392 0.043276173 2.0660653 0.61454026 4822.6538
|
||||||
|
33000 2.0225382 0.041253335 2.0615443 0.61742775 4746.3484
|
||||||
|
34000 2.0079979 0.060100013 2.0658668 0.7196627 4668.3612
|
||||||
|
35000 1.9869444 0.081389753 2.0661264 0.69301002 4630.1772
|
||||||
|
36000 2.0080612 0.068966773 2.0747968 0.75807989 4524.4316
|
||||||
|
37000 2.016828 0.059785388 2.0743725 0.73797084 4436.8809
|
||||||
|
38000 1.9923438 0.084178865 2.074309 0.83179043 4358.5286
|
||||||
|
39000 2.0144256 0.058962222 2.0711496 0.72841391 4318.0019
|
||||||
|
40000 2.0205458 0.063834805 2.0821355 0.79611444 4233.3053
|
||||||
|
41000 1.9895557 0.088139599 2.0754847 0.77982219 4183.6801
|
||||||
|
42000 1.9862976 0.097665639 2.0817562 0.9527169 4136.6273
|
||||||
|
43000 1.9845679 0.10838021 2.0907431 0.84567001 4063.3971
|
||||||
|
44000 2.0058015 0.079068928 2.0826418 0.87879853 4013.8417
|
||||||
|
45000 2.01267 0.072607353 2.083041 0.84521964 3983.104
|
||||||
|
46000 2.0028119 0.088952749 2.0895393 0.86809738 3907.9426
|
||||||
|
47000 2.0219141 0.069213747 2.0888813 0.88288894 3868.029
|
||||||
|
48000 1.9820914 0.1111149 2.091004 1.0650645 3812.8502
|
||||||
|
49000 2.0161896 0.077389897 2.0913393 0.94940244 3771.6873
|
||||||
|
50000 2.0216994 0.071211384 2.0906645 0.99837694 3771.8545
|
||||||
|
Loop time of 3.74849 on 4 procs for 50000 steps with 900 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.1053 (29.4865)
|
||||||
|
Neigh time (%) = 0.286503 (7.64317)
|
||||||
|
Comm time (%) = 0.876681 (23.3876)
|
||||||
|
Outpt time (%) = 0.000933409 (0.0249009)
|
||||||
|
Other time (%) = 1.47907 (39.4578)
|
||||||
|
|
||||||
|
Nlocal: 225 ave 251 max 199 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||||
|
Nghost: 295.25 ave 304 max 283 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||||
|
Neighs: 1477.25 ave 1684 max 1286 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 5909
|
||||||
|
Ave neighs/atom = 6.56556
|
||||||
|
Neighbor list builds = 3138
|
||||||
|
Dangerous builds = 0
|
||||||
73
examples/comb/log.comb.Cu.18Feb13.linux.1
Normal file
73
examples/comb/log.comb.Cu.18Feb13.linux.1
Normal file
@ -0,0 +1,73 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pure Cu crystal, structure created by LAMMPS, qeq off
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice fcc 3.615
|
||||||
|
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 256 atoms
|
||||||
|
mass 1 63.54
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Cu
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 1 delay 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
||||||
|
thermo_modify norm yes
|
||||||
|
velocity all create 10.1 2398378
|
||||||
|
thermo 1
|
||||||
|
|
||||||
|
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
|
||||||
|
#dump_modify 1 append yes element Cu
|
||||||
|
|
||||||
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 2 element Cu
|
||||||
|
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 3.72504 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
||||||
|
0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
|
||||||
|
1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0
|
||||||
|
2 10.098572 -3.5063151 -3.5076153 -3.5076153 0 27.563765 3023.4645 14.46 14.46 14.46 0
|
||||||
|
3 10.096788 -3.5063151 -3.5076151 -3.5076151 0 27.64839 3023.4645 14.46 14.46 14.46 0
|
||||||
|
4 10.094291 -3.5063151 -3.5076148 -3.5076148 0 27.766843 3023.4645 14.46 14.46 14.46 0
|
||||||
|
5 10.09108 -3.5063151 -3.5076144 -3.5076144 0 27.919101 3023.4645 14.46 14.46 14.46 0
|
||||||
|
6 10.087158 -3.5063151 -3.5076139 -3.5076139 0 28.105138 3023.4645 14.46 14.46 14.46 0
|
||||||
|
7 10.082524 -3.5063151 -3.5076133 -3.5076133 0 28.324919 3023.4645 14.46 14.46 14.46 0
|
||||||
|
8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0
|
||||||
|
9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0
|
||||||
|
10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0
|
||||||
|
Loop time of 0.181534 on 1 procs for 10 steps with 256 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.180967 (99.6874)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000329018 (0.181243)
|
||||||
|
Outpt time (%) = 0.000129938 (0.0715778)
|
||||||
|
Other time (%) = 0.00010848 (0.0597576)
|
||||||
|
|
||||||
|
Nlocal: 256 ave 256 max 256 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4375 ave 4375 max 4375 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 172544 ave 172544 max 172544 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 172544
|
||||||
|
Ave neighs/atom = 674
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
73
examples/comb/log.comb.Cu.18Feb13.linux.4
Normal file
73
examples/comb/log.comb.Cu.18Feb13.linux.4
Normal file
@ -0,0 +1,73 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pure Cu crystal, structure created by LAMMPS, qeq off
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice fcc 3.615
|
||||||
|
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 256 atoms
|
||||||
|
mass 1 63.54
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Cu
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 1 delay 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
||||||
|
thermo_modify norm yes
|
||||||
|
velocity all create 10.1 2398378
|
||||||
|
thermo 1
|
||||||
|
|
||||||
|
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
|
||||||
|
#dump_modify 1 append yes element Cu
|
||||||
|
|
||||||
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 2 element Cu
|
||||||
|
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 3.21798 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
||||||
|
0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
|
||||||
|
1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0
|
||||||
|
2 10.098553 -3.5063151 -3.5076153 -3.5076153 0 27.565957 3023.4645 14.46 14.46 14.46 0
|
||||||
|
3 10.096744 -3.5063151 -3.5076151 -3.5076151 0 27.653322 3023.4645 14.46 14.46 14.46 0
|
||||||
|
4 10.094212 -3.5063151 -3.5076148 -3.5076148 0 27.775611 3023.4645 14.46 14.46 14.46 0
|
||||||
|
5 10.090958 -3.5063151 -3.5076144 -3.5076144 0 27.932801 3023.4645 14.46 14.46 14.46 0
|
||||||
|
6 10.086981 -3.5063151 -3.5076139 -3.5076139 0 28.124863 3023.4645 14.46 14.46 14.46 0
|
||||||
|
7 10.082283 -3.5063151 -3.5076132 -3.5076132 0 28.351761 3023.4645 14.46 14.46 14.46 0
|
||||||
|
8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0
|
||||||
|
9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0
|
||||||
|
10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0
|
||||||
|
Loop time of 0.0491828 on 4 procs for 10 steps with 256 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.046394 (94.3298)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00239462 (4.86881)
|
||||||
|
Outpt time (%) = 0.000263989 (0.536751)
|
||||||
|
Other time (%) = 0.000130177 (0.264679)
|
||||||
|
|
||||||
|
Nlocal: 64 ave 64 max 64 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 2971 ave 2971 max 2971 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 43136 ave 43136 max 43136 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 172544
|
||||||
|
Ave neighs/atom = 674
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
315
examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.1
Normal file
315
examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.1
Normal file
@ -0,0 +1,315 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
read_data data.Cu2O
|
||||||
|
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
1296 atoms
|
||||||
|
mass 1 63.54
|
||||||
|
group type1 type 1
|
||||||
|
864 atoms in group type1
|
||||||
|
compute charge1 type1 property/atom q
|
||||||
|
compute q1 type1 reduce ave c_charge1
|
||||||
|
mass 2 16.00
|
||||||
|
group type2 type 2
|
||||||
|
432 atoms in group type2
|
||||||
|
compute charge2 type2 property/atom q
|
||||||
|
compute q2 type2 reduce ave c_charge2
|
||||||
|
|
||||||
|
velocity all create 1.0 277387
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Cu O
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
|
||||||
|
thermo_modify norm yes
|
||||||
|
thermo 1
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all qeq/comb 1 0.0001
|
||||||
|
|
||||||
|
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
|
||||||
|
#dump_modify 1 element Cu O
|
||||||
|
|
||||||
|
run 2
|
||||||
|
Memory usage per processor = 6.58849 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||||
|
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7228352 -1.4456704 25.62 25.62 25.62 16816.568
|
||||||
|
1 0.99939067 -3.8453114 -3.8454405 -0.98378996 -2.8616505 0.72283606 -1.4456721 25.62 25.62 25.62 16816.568
|
||||||
|
2 0.9975671 -3.8453114 -3.8454402 -0.98378316 -2.8616571 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568
|
||||||
|
Loop time of 0.303714 on 1 procs for 2 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.10212 (33.6237)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000129938 (0.042783)
|
||||||
|
Outpt time (%) = 5.00679e-05 (0.0164852)
|
||||||
|
Other time (%) = 0.201414 (66.317)
|
||||||
|
|
||||||
|
Nlocal: 1296 ave 1296 max 1296 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 8243 ave 8243 max 8243 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 810432 ave 810432 max 810432 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||||
|
minimize 1.0e-14 1.0e-20 1000 10000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 8.03809 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||||
|
2 0.9975671 -3.8453114 -3.8454402 -0.98377395 -2.8616663 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568
|
||||||
|
3 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169
|
||||||
|
4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169
|
||||||
|
Loop time of 0.777246 on 1 procs for 2 steps with 1296 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = linesearch alpha is zero
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-3.84544021729 -3.84546110694 -3.84546110694
|
||||||
|
Force two-norm initial, final = 14.2445 25.7657
|
||||||
|
Force max component initial, final = 8.22308 14.8753
|
||||||
|
Final line search alpha, max atom move = 1.64125e-08 2.44141e-07
|
||||||
|
Iterations, force evaluations = 2 14
|
||||||
|
|
||||||
|
Pair time (%) = 0.77299 (99.4524)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000989199 (0.12727)
|
||||||
|
Outpt time (%) = 2.40803e-05 (0.00309815)
|
||||||
|
Other time (%) = 0.00324297 (0.417238)
|
||||||
|
|
||||||
|
Nlocal: 1296 ave 1296 max 1296 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 8243 ave 8243 max 8243 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 810432 ave 810432 max 810432 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
min_modify dmax 0.2 line quadratic
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all nve
|
||||||
|
run 1
|
||||||
|
Memory usage per processor = 6.91773 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||||
|
4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169
|
||||||
|
5 0.99455526 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169
|
||||||
|
Loop time of 0.169949 on 1 procs for 1 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0514941 (30.2997)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 6.67572e-05 (0.0392807)
|
||||||
|
Outpt time (%) = 2.5034e-05 (0.0147303)
|
||||||
|
Other time (%) = 0.118363 (69.6462)
|
||||||
|
|
||||||
|
Nlocal: 1296 ave 1296 max 1296 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 8243 ave 8243 max 8243 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 810432 ave 810432 max 810432 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
unfix 2
|
||||||
|
#undump 1
|
||||||
|
|
||||||
|
### copy lines after this to any input script for elastic calculations ###
|
||||||
|
## Elastic constants calculations: strain box, measure box stress
|
||||||
|
## strain x, measure s_x, s_y, s_z, s_yz:
|
||||||
|
## calculates C11, C12, C13 and C14
|
||||||
|
|
||||||
|
fix 2 all deform 1 x scale 1.0001 remap x
|
||||||
|
compute perfx all stress/atom pair
|
||||||
|
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
||||||
|
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 7.17628 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||||
|
5 25.59438 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82
|
||||||
|
6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82
|
||||||
|
7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.822 -66760.719 -48482.06
|
||||||
|
8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.68 -66759.384 -48477.299
|
||||||
|
9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.538 -66758.05 -48472.539
|
||||||
|
10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.397 -66756.716 -48467.778
|
||||||
|
11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.256 -66755.382 -48463.018
|
||||||
|
12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.116 -66754.048 -48458.258
|
||||||
|
13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.976 -66752.714 -48453.499
|
||||||
|
14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.836 -66751.379 -48448.74
|
||||||
|
15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.697 -66750.045 -48443.981
|
||||||
|
Loop time of 0.644403 on 1 procs for 10 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.64049 (99.3928)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000681877 (0.105815)
|
||||||
|
Outpt time (%) = 0.00294185 (0.456523)
|
||||||
|
Other time (%) = 0.000288963 (0.044842)
|
||||||
|
|
||||||
|
Nlocal: 1296 ave 1296 max 1296 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 8243 ave 8243 max 8243 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 810432 ave 810432 max 810432 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain z, measure s_z: calculates C33
|
||||||
|
|
||||||
|
fix 2 all deform 1 z scale 1.0001 remap x
|
||||||
|
compute perfz all stress/atom pair
|
||||||
|
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 7.69337 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||||
|
15 25.59694 25.59438 25.59438 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223
|
||||||
|
16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223
|
||||||
|
17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.958 -66747.376 -48438.253
|
||||||
|
18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.359 -66746.041 -48437.283
|
||||||
|
19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.76 -66744.706 -48436.313
|
||||||
|
20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.162 -66743.371 -48435.343
|
||||||
|
21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.563 -66742.035 -48434.374
|
||||||
|
22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.964 -66740.7 -48433.404
|
||||||
|
23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.366 -66739.366 -48432.435
|
||||||
|
24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.768 -66738.031 -48431.466
|
||||||
|
25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.17 -66736.696 -48430.497
|
||||||
|
Loop time of 0.64448 on 1 procs for 10 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.640578 (99.3945)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000667572 (0.103583)
|
||||||
|
Outpt time (%) = 0.00293732 (0.455765)
|
||||||
|
Other time (%) = 0.000297308 (0.0461315)
|
||||||
|
|
||||||
|
Nlocal: 1296 ave 1296 max 1296 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 8243 ave 8243 max 8243 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 810432 ave 810432 max 810432 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain yz, measure s_yz: calculates C44
|
||||||
|
|
||||||
|
fix 2 all deform 1 yz erate 0.0001 remap x
|
||||||
|
compute perfyz all stress/atom pair
|
||||||
|
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 8.21046 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||||
|
25 25.59694 25.59438 25.59694 0 0 0 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528
|
||||||
|
26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528
|
||||||
|
27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.566 -66735.355 -48165.06
|
||||||
|
28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.561 -66735.349 -47900.593
|
||||||
|
29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.555 -66735.343 -47636.125
|
||||||
|
30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.549 -66735.337 -47371.657
|
||||||
|
31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.544 -66735.331 -47107.19
|
||||||
|
32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.538 -66735.325 -46842.722
|
||||||
|
33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.532 -66735.319 -46578.254
|
||||||
|
34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.527 -66735.313 -46313.787
|
||||||
|
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.521 -66735.307 -46049.319
|
||||||
|
Loop time of 0.644405 on 1 procs for 10 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.640508 (99.3953)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00068593 (0.106444)
|
||||||
|
Outpt time (%) = 0.0029223 (0.453487)
|
||||||
|
Other time (%) = 0.000288725 (0.0448049)
|
||||||
|
|
||||||
|
Nlocal: 1296 ave 1296 max 1296 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 8243 ave 8243 max 8243 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 810432 ave 810432 max 810432 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain xy, measure s_xy: calculates C66
|
||||||
|
|
||||||
|
fix 2 all deform 1 xy erate 0.0001 remap x
|
||||||
|
compute perfxy all stress/atom pair
|
||||||
|
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 8.72755 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||||
|
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851
|
||||||
|
36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851
|
||||||
|
37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.109 -66735.297 -45784.844
|
||||||
|
38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.703 -66735.293 -45784.837
|
||||||
|
39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.297 -66735.289 -45784.83
|
||||||
|
40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.891 -66735.285 -45784.823
|
||||||
|
41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.485 -66735.281 -45784.816
|
||||||
|
42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.079 -66735.277 -45784.809
|
||||||
|
43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.672 -66735.273 -45784.802
|
||||||
|
44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.266 -66735.269 -45784.795
|
||||||
|
45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.86 -66735.265 -45784.788
|
||||||
|
Loop time of 0.64518 on 1 procs for 10 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.641236 (99.3887)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000692606 (0.107351)
|
||||||
|
Outpt time (%) = 0.00295544 (0.458079)
|
||||||
|
Other time (%) = 0.000295639 (0.0458227)
|
||||||
|
|
||||||
|
Nlocal: 1296 ave 1296 max 1296 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 8243 ave 8243 max 8243 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 810432 ave 810432 max 810432 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
315
examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.4
Normal file
315
examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.4
Normal file
@ -0,0 +1,315 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
read_data data.Cu2O
|
||||||
|
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
1296 atoms
|
||||||
|
mass 1 63.54
|
||||||
|
group type1 type 1
|
||||||
|
864 atoms in group type1
|
||||||
|
compute charge1 type1 property/atom q
|
||||||
|
compute q1 type1 reduce ave c_charge1
|
||||||
|
mass 2 16.00
|
||||||
|
group type2 type 2
|
||||||
|
432 atoms in group type2
|
||||||
|
compute charge2 type2 property/atom q
|
||||||
|
compute q2 type2 reduce ave c_charge2
|
||||||
|
|
||||||
|
velocity all create 1.0 277387
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Cu O
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
|
||||||
|
thermo_modify norm yes
|
||||||
|
thermo 1
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all qeq/comb 1 0.0001
|
||||||
|
|
||||||
|
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
|
||||||
|
#dump_modify 1 element Cu O
|
||||||
|
|
||||||
|
run 2
|
||||||
|
Memory usage per processor = 3.94168 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||||
|
0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7228352 -1.4456704 25.62 25.62 25.62 16816.568
|
||||||
|
1 0.99939067 -3.8453114 -3.8454405 -0.98378996 -2.8616505 0.72283606 -1.4456721 25.62 25.62 25.62 16816.568
|
||||||
|
2 0.9975671 -3.8453114 -3.8454402 -0.98378316 -2.8616571 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568
|
||||||
|
Loop time of 0.0779197 on 4 procs for 2 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0256954 (32.9768)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00067848 (0.870742)
|
||||||
|
Outpt time (%) = 6.35386e-05 (0.0815436)
|
||||||
|
Other time (%) = 0.0514823 (66.0709)
|
||||||
|
|
||||||
|
Nlocal: 324 ave 324 max 324 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4943 ave 4943 max 4943 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 202608 ave 202608 max 202608 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||||
|
minimize 1.0e-14 1.0e-20 1000 10000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 5.27942 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||||
|
2 0.9975671 -3.8453114 -3.8454402 -0.98377395 -2.8616663 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568
|
||||||
|
3 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169
|
||||||
|
4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169
|
||||||
|
Loop time of 0.202277 on 4 procs for 2 steps with 1296 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = linesearch alpha is zero
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-3.84544021729 -3.84546110694 -3.84546110694
|
||||||
|
Force two-norm initial, final = 14.2445 25.7657
|
||||||
|
Force max component initial, final = 8.22308 14.8753
|
||||||
|
Final line search alpha, max atom move = 1.64125e-08 2.44141e-07
|
||||||
|
Iterations, force evaluations = 2 14
|
||||||
|
|
||||||
|
Pair time (%) = 0.194534 (96.1723)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00576496 (2.85004)
|
||||||
|
Outpt time (%) = 3.05772e-05 (0.0151165)
|
||||||
|
Other time (%) = 0.00194705 (0.962565)
|
||||||
|
|
||||||
|
Nlocal: 324 ave 331 max 321 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 4943 ave 4946 max 4936 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 202608 ave 207074 max 200694 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
min_modify dmax 0.2 line quadratic
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all nve
|
||||||
|
run 1
|
||||||
|
Memory usage per processor = 4.25229 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
||||||
|
4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169
|
||||||
|
5 0.99455526 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169
|
||||||
|
Loop time of 0.0442772 on 4 procs for 1 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.013078 (29.5366)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000556648 (1.25719)
|
||||||
|
Outpt time (%) = 3.05772e-05 (0.0690585)
|
||||||
|
Other time (%) = 0.030612 (69.1372)
|
||||||
|
|
||||||
|
Nlocal: 324 ave 331 max 321 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 4943 ave 4946 max 4936 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 202608 ave 207074 max 200694 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
unfix 2
|
||||||
|
#undump 1
|
||||||
|
|
||||||
|
### copy lines after this to any input script for elastic calculations ###
|
||||||
|
## Elastic constants calculations: strain box, measure box stress
|
||||||
|
## strain x, measure s_x, s_y, s_z, s_yz:
|
||||||
|
## calculates C11, C12, C13 and C14
|
||||||
|
|
||||||
|
fix 2 all deform 1 x scale 1.0001 remap x
|
||||||
|
compute perfx all stress/atom pair
|
||||||
|
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
||||||
|
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 4.48932 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||||
|
5 25.59438 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82
|
||||||
|
6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82
|
||||||
|
7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.822 -66760.719 -48482.06
|
||||||
|
8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.68 -66759.384 -48477.299
|
||||||
|
9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.538 -66758.05 -48472.539
|
||||||
|
10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.397 -66756.716 -48467.778
|
||||||
|
11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.256 -66755.382 -48463.018
|
||||||
|
12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.116 -66754.048 -48458.258
|
||||||
|
13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.976 -66752.714 -48453.499
|
||||||
|
14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.836 -66751.379 -48448.74
|
||||||
|
15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.697 -66750.045 -48443.981
|
||||||
|
Loop time of 0.166247 on 4 procs for 10 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.157497 (94.7364)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00575155 (3.45963)
|
||||||
|
Outpt time (%) = 0.00286341 (1.72238)
|
||||||
|
Other time (%) = 0.00013572 (0.0816372)
|
||||||
|
|
||||||
|
Nlocal: 324 ave 331 max 321 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 4943 ave 4946 max 4936 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 202608 ave 207074 max 200694 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain z, measure s_z: calculates C33
|
||||||
|
|
||||||
|
fix 2 all deform 1 z scale 1.0001 remap x
|
||||||
|
compute perfz all stress/atom pair
|
||||||
|
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 4.96338 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||||
|
15 25.59694 25.59438 25.59438 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223
|
||||||
|
16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223
|
||||||
|
17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.958 -66747.376 -48438.253
|
||||||
|
18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.359 -66746.041 -48437.283
|
||||||
|
19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.76 -66744.706 -48436.313
|
||||||
|
20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.162 -66743.371 -48435.343
|
||||||
|
21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.563 -66742.035 -48434.374
|
||||||
|
22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.964 -66740.7 -48433.404
|
||||||
|
23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.366 -66739.366 -48432.435
|
||||||
|
24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.768 -66738.031 -48431.466
|
||||||
|
25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.17 -66736.696 -48430.497
|
||||||
|
Loop time of 0.16598 on 4 procs for 10 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.157451 (94.8617)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00552714 (3.33001)
|
||||||
|
Outpt time (%) = 0.00287336 (1.73115)
|
||||||
|
Other time (%) = 0.00012809 (0.0771722)
|
||||||
|
|
||||||
|
Nlocal: 324 ave 331 max 321 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 4943 ave 4946 max 4936 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 202608 ave 207074 max 200694 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain yz, measure s_yz: calculates C44
|
||||||
|
|
||||||
|
fix 2 all deform 1 yz erate 0.0001 remap x
|
||||||
|
compute perfyz all stress/atom pair
|
||||||
|
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 5.43744 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||||
|
25 25.59694 25.59438 25.59694 0 0 0 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528
|
||||||
|
26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528
|
||||||
|
27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.566 -66735.355 -48165.06
|
||||||
|
28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.561 -66735.349 -47900.593
|
||||||
|
29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.555 -66735.343 -47636.125
|
||||||
|
30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.549 -66735.337 -47371.657
|
||||||
|
31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.544 -66735.331 -47107.19
|
||||||
|
32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.538 -66735.325 -46842.722
|
||||||
|
33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.532 -66735.319 -46578.254
|
||||||
|
34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.527 -66735.313 -46313.787
|
||||||
|
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.521 -66735.307 -46049.319
|
||||||
|
Loop time of 0.166387 on 4 procs for 10 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.158143 (95.0453)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00517648 (3.11111)
|
||||||
|
Outpt time (%) = 0.00292784 (1.75965)
|
||||||
|
Other time (%) = 0.000139594 (0.0838971)
|
||||||
|
|
||||||
|
Nlocal: 324 ave 331 max 321 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 4943 ave 4946 max 4936 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 202608 ave 207074 max 200694 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain xy, measure s_xy: calculates C66
|
||||||
|
|
||||||
|
fix 2 all deform 1 xy erate 0.0001 remap x
|
||||||
|
compute perfxy all stress/atom pair
|
||||||
|
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 5.9115 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||||
|
35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851
|
||||||
|
36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851
|
||||||
|
37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.109 -66735.297 -45784.844
|
||||||
|
38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.703 -66735.293 -45784.837
|
||||||
|
39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.297 -66735.289 -45784.83
|
||||||
|
40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.891 -66735.285 -45784.823
|
||||||
|
41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.485 -66735.281 -45784.816
|
||||||
|
42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.079 -66735.277 -45784.809
|
||||||
|
43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.672 -66735.273 -45784.802
|
||||||
|
44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.266 -66735.269 -45784.795
|
||||||
|
45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.86 -66735.265 -45784.788
|
||||||
|
Loop time of 0.166469 on 4 procs for 10 steps with 1296 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.160847 (96.6229)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00259542 (1.5591)
|
||||||
|
Outpt time (%) = 0.00287849 (1.72914)
|
||||||
|
Other time (%) = 0.000147939 (0.0888686)
|
||||||
|
|
||||||
|
Nlocal: 324 ave 331 max 321 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 4943 ave 4946 max 4936 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 202608 ave 207074 max 200694 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 810432
|
||||||
|
Ave neighs/atom = 625.333
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
259
examples/comb/log.comb.HfO2.18Feb13.linux.1
Normal file
259
examples/comb/log.comb.HfO2.18Feb13.linux.1
Normal file
@ -0,0 +1,259 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
read_data data.m-HfO2
|
||||||
|
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
1500 atoms
|
||||||
|
#read_data data.t-HfO2
|
||||||
|
#read_data data.c-HfO2
|
||||||
|
|
||||||
|
mass 1 178.0
|
||||||
|
group type1 type 1
|
||||||
|
500 atoms in group type1
|
||||||
|
compute charge1 type1 property/atom q
|
||||||
|
compute q1 type1 reduce ave c_charge1
|
||||||
|
mass 2 16.00
|
||||||
|
group type2 type 2
|
||||||
|
1000 atoms in group type2
|
||||||
|
compute charge2 type2 property/atom q
|
||||||
|
compute q2 type2 reduce ave c_charge2
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Hf O
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 10 delay 10 check yes
|
||||||
|
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
fix 1 all nvt temp 300.0 300.0 0.1
|
||||||
|
thermo 1
|
||||||
|
run 1
|
||||||
|
Memory usage per processor = 9.38262 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
||||||
|
0 0 -9.5079733 -9.5079733 5.1477526 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
||||||
|
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
||||||
|
Loop time of 0.121043 on 1 procs for 1 steps with 1500 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.120863 (99.8511)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 8.4877e-05 (0.0701213)
|
||||||
|
Outpt time (%) = 3.31402e-05 (0.0273788)
|
||||||
|
Other time (%) = 6.22272e-05 (0.0514091)
|
||||||
|
|
||||||
|
Nlocal: 1500 ave 1500 max 1500 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 10100 ave 10100 max 10100 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1037500
|
||||||
|
Ave neighs/atom = 691.667
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
fix 2 all qeq/comb 1 0.003 file fq.out
|
||||||
|
run 5
|
||||||
|
Memory usage per processor = 10.508 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
||||||
|
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
2 0.44611424 -10.177672 -10.17773 2.5152099 -12.69294 -408898.04 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
3 1.1091377 -10.177676 -10.17782 2.5151362 -12.692956 -408487.56 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
4 2.0744017 -10.177683 -10.177951 2.5150272 -12.692978 -407877.44 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
5 3.3393343 -10.177692 -10.178123 2.5148832 -12.693006 -407066.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
Loop time of 0.836517 on 1 procs for 5 steps with 1500 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.604237 (72.2325)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000416756 (0.0498204)
|
||||||
|
Outpt time (%) = 0.000157833 (0.0188679)
|
||||||
|
Other time (%) = 0.231705 (27.6988)
|
||||||
|
|
||||||
|
Nlocal: 1500 ave 1500 max 1500 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 10100 ave 10100 max 10100 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1037500
|
||||||
|
Ave neighs/atom = 691.667
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all box/relax aniso 0.0 vmax 0.0002
|
||||||
|
minimize 1.0e-12 1.0e-18 1000 10000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 11.9842 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
||||||
|
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
7 4.9005371 -10.179122 -10.179755 2.5134924 -12.693247 -399211.14 17620.846 25.636872 25.952767 26.483664 -4.4667689 3.3487003 -1.6743501
|
||||||
|
8 4.9005371 -10.180516 -10.181149 2.5123069 -12.693456 -392200.95 17613.885 25.631743 25.948534 26.482818 -4.4666263 3.3487003 -1.6743501
|
||||||
|
9 4.9005371 -10.181882 -10.182515 2.5111487 -12.693664 -385024.22 17606.918 25.626615 25.944298 26.481963 -4.4664821 3.3487003 -1.6743501
|
||||||
|
10 4.9005371 -10.18322 -10.183853 2.5100185 -12.693872 -377684.02 17599.945 25.621486 25.940062 26.481097 -4.4663361 3.3487003 -1.6743501
|
||||||
|
11 4.9005371 -10.184531 -10.185164 2.508917 -12.694081 -370183.53 17592.964 25.616358 25.935823 26.48022 -4.4661881 3.3487003 -1.6743501
|
||||||
|
12 4.9005371 -10.18581 -10.186443 2.5078447 -12.694287 -362524.12 17585.976 25.61123 25.931583 26.479331 -4.4660381 3.3487003 -1.6743501
|
||||||
|
13 4.9005371 -10.187061 -10.187694 2.5068022 -12.694496 -354711.13 17578.979 25.606101 25.927341 26.478428 -4.4658859 3.3487003 -1.6743501
|
||||||
|
14 4.9005371 -10.188281 -10.188914 2.5057902 -12.694704 -346745.81 17571.973 25.600973 25.923098 26.477512 -4.4657313 3.3487003 -1.6743501
|
||||||
|
15 4.9005371 -10.189469 -10.190102 2.5048092 -12.694911 -338631.19 17564.957 25.595844 25.918852 26.47658 -4.4655742 3.3487003 -1.6743501
|
||||||
|
16 4.9005371 -10.190627 -10.19126 2.5038597 -12.695119 -330371.37 17557.931 25.590716 25.914603 26.475632 -4.4654143 3.3487003 -1.6743501
|
||||||
|
17 4.9005371 -10.19175 -10.192383 2.5029424 -12.695325 -321967.67 17550.893 25.585588 25.910353 26.474666 -4.4652514 3.3487003 -1.6743501
|
||||||
|
18 4.9005371 -10.19284 -10.193473 2.5020578 -12.695531 -313424.33 17543.842 25.580459 25.906099 26.473681 -4.4650853 3.3487003 -1.6743501
|
||||||
|
19 4.9005371 -10.193897 -10.19453 2.5012064 -12.695737 -304744.97 17536.777 25.575331 25.901843 26.472676 -4.4649157 3.3487003 -1.6743501
|
||||||
|
20 4.9005371 -10.195049 -10.195682 2.5002594 -12.695942 -295752.55 17529.697 25.570202 25.897584 26.471648 -4.4647424 3.3487003 -1.6743501
|
||||||
|
21 4.9005371 -10.196037 -10.19667 2.4994765 -12.696146 -286810.19 17522.602 25.565074 25.893323 26.470598 -4.4645653 3.3487003 -1.6743501
|
||||||
|
22 4.9005371 -10.196988 -10.197621 2.4987283 -12.696349 -277740.46 17515.49 25.559946 25.889059 26.469523 -4.4643839 3.3487003 -1.6743501
|
||||||
|
23 4.9005371 -10.197903 -10.198536 2.4980153 -12.696552 -268547.09 17508.358 25.554817 25.88479 26.468418 -4.4641976 3.3487003 -1.6743501
|
||||||
|
24 4.9005371 -10.198782 -10.199415 2.497338 -12.696753 -259232.88 17501.204 25.549689 25.880518 26.467283 -4.4640061 3.3487003 -1.6743501
|
||||||
|
25 4.9005371 -10.199623 -10.200256 2.4966969 -12.696953 -249801.3 17494.027 25.54456 25.876241 26.466113 -4.4638088 3.3487003 -1.6743501
|
||||||
|
26 4.9005371 -10.200428 -10.201061 2.4960923 -12.697154 -240255.95 17486.823 25.539432 25.87196 26.464906 -4.4636052 3.3487003 -1.6743501
|
||||||
|
27 4.9005371 -10.201196 -10.201829 2.4955247 -12.697353 -230599.57 17479.589 25.534304 25.867673 26.463657 -4.4633945 3.3487003 -1.6743501
|
||||||
|
28 4.9005371 -10.201927 -10.20256 2.4949946 -12.697554 -220836.27 17472.324 25.529175 25.86338 26.462362 -4.4631762 3.3487003 -1.6743501
|
||||||
|
29 4.9005371 -10.20262 -10.203253 2.4945024 -12.697756 -210968.3 17465.022 25.524047 25.85908 26.461016 -4.4629492 3.3487003 -1.6743501
|
||||||
|
30 4.9005371 -10.203281 -10.203914 2.4940484 -12.697962 -201001.66 17457.679 25.518918 25.854774 26.459613 -4.4627126 3.3487003 -1.6743501
|
||||||
|
31 4.9005371 -10.203904 -10.204537 2.4936332 -12.69817 -190935.91 17450.29 25.51379 25.85046 26.458146 -4.4624651 3.3487003 -1.6743501
|
||||||
|
32 4.9005371 -10.204488 -10.205121 2.493257 -12.698378 -180773.29 17442.85 25.508662 25.846136 26.456606 -4.4622054 3.3487003 -1.6743501
|
||||||
|
33 4.9005371 -10.205037 -10.20567 2.4929204 -12.698591 -170517.54 17435.349 25.503533 25.841802 26.454984 -4.4619318 3.3487003 -1.6743501
|
||||||
|
34 4.9005371 -10.205549 -10.206182 2.4926237 -12.698806 -160169.44 17427.781 25.498405 25.837457 26.453266 -4.4616421 3.3487003 -1.6743501
|
||||||
|
35 4.9005371 -10.206023 -10.206656 2.4923673 -12.699023 -149728.79 17420.132 25.493276 25.833098 26.451438 -4.4613337 3.3487003 -1.6743501
|
||||||
|
36 4.9005371 -10.206456 -10.207089 2.4921518 -12.699241 -139194.99 17412.389 25.488148 25.828724 26.44948 -4.4610034 3.3487003 -1.6743501
|
||||||
|
37 4.9005371 -10.206852 -10.207486 2.4919775 -12.699463 -128568.57 17404.534 25.48302 25.824331 26.447367 -4.4606471 3.3487003 -1.6743501
|
||||||
|
38 4.9005371 -10.207211 -10.207844 2.491845 -12.699689 -117845.52 17396.543 25.477891 25.819915 26.445067 -4.4602591 3.3487003 -1.6743501
|
||||||
|
39 4.9005371 -10.20753 -10.208164 2.491755 -12.699918 -107020.01 17388.383 25.472763 25.815472 26.442534 -4.459832 3.3487003 -1.6743501
|
||||||
|
40 4.9005371 -10.207815 -10.208448 2.4917081 -12.700156 -96083.354 17380.008 25.467634 25.810993 26.439708 -4.4593554 3.3487003 -1.6743501
|
||||||
|
41 4.9005371 -10.208062 -10.208695 2.4917053 -12.700401 -85018.286 17371.351 25.462506 25.806467 26.436497 -4.4588137 3.3487003 -1.6743501
|
||||||
|
42 4.9005371 -10.208271 -10.208904 2.491748 -12.700652 -73793.674 17362.307 25.457378 25.801878 26.432756 -4.4581829 3.3487003 -1.6743501
|
||||||
|
43 4.9005371 -10.208446 -10.209079 2.4918382 -12.700917 -62360.119 17352.697 25.452249 25.797196 26.428245 -4.4574219 3.3487003 -1.6743501
|
||||||
|
44 4.9005371 -10.208582 -10.209215 2.491967 -12.701182 -51542.505 17343.008 25.447525 25.792747 26.422948 -4.4565285 3.3487003 -1.6743501
|
||||||
|
45 4.9005371 -10.208681 -10.209314 2.4920939 -12.701408 -43273.049 17334.863 25.44406 25.789315 26.417651 -4.4556351 3.3487003 -1.6743501
|
||||||
|
46 4.9005371 -10.208759 -10.209393 2.4922069 -12.701599 -36997.799 17327.922 25.441576 25.786676 26.412354 -4.4547418 3.3487003 -1.6743501
|
||||||
|
47 4.9005371 -10.208834 -10.209467 2.4923019 -12.701769 -32264.505 17321.909 25.439848 25.784649 26.407057 -4.4538484 3.3487003 -1.6743501
|
||||||
|
48 4.9005371 -10.208909 -10.209542 2.4923792 -12.701921 -28705.843 17316.601 25.438696 25.783087 26.40176 -4.452955 3.3487003 -1.6743501
|
||||||
|
49 4.9005371 -10.208986 -10.209619 2.4924408 -12.70206 -26035.132 17311.825 25.437979 25.781876 26.396463 -4.4520616 3.3487003 -1.6743501
|
||||||
|
50 4.9005371 -10.209067 -10.2097 2.4924894 -12.702189 -24030.259 17307.449 25.437586 25.780929 26.391166 -4.4511682 3.3487003 -1.6743501
|
||||||
|
51 4.9005371 -10.209153 -10.209786 2.4925278 -12.702314 -22521.401 17303.368 25.437435 25.780178 26.385869 -4.4502748 3.3487003 -1.6743501
|
||||||
|
52 4.9005371 -10.209241 -10.209874 2.4925582 -12.702432 -21377.916 17299.506 25.437463 25.779571 26.380573 -4.4493815 3.3487003 -1.6743501
|
||||||
|
53 4.9005371 -10.20933 -10.209963 2.4925827 -12.702546 -20503.155 17295.805 25.437622 25.779072 26.375276 -4.4484881 3.3487003 -1.6743501
|
||||||
|
54 4.9005371 -10.20942 -10.210053 2.4926026 -12.702655 -19825.084 17292.222 25.437876 25.77865 26.369979 -4.4475947 3.3487003 -1.6743501
|
||||||
|
55 4.9005371 -10.20951 -10.210143 2.4926193 -12.702762 -19290.332 17288.725 25.4382 25.778286 26.364682 -4.4467013 3.3487003 -1.6743501
|
||||||
|
56 4.9005371 -10.209601 -10.210234 2.4926335 -12.702867 -18859.558 17285.289 25.438575 25.777963 26.359385 -4.4458079 3.3487003 -1.6743501
|
||||||
|
57 4.9005371 -10.209691 -10.210324 2.4926461 -12.70297 -18503.909 17281.899 25.438986 25.77767 26.354088 -4.4449146 3.3487003 -1.6743501
|
||||||
|
58 4.9005371 -10.209782 -10.210415 2.4926574 -12.703072 -18202.31 17278.541 25.439423 25.777399 26.348791 -4.4440212 3.3487003 -1.6743501
|
||||||
|
59 4.9005371 -10.209872 -10.210505 2.4926678 -12.703173 -17939.44 17275.206 25.439879 25.777144 26.343494 -4.4431278 3.3487003 -1.6743501
|
||||||
|
60 4.9005371 -10.209962 -10.210595 2.4926777 -12.703272 -17704.202 17271.887 25.440348 25.776901 26.338197 -4.4422344 3.3487003 -1.6743501
|
||||||
|
61 4.9005371 -10.210051 -10.210684 2.4926871 -12.703371 -17488.592 17268.581 25.440826 25.776666 26.3329 -4.441341 3.3487003 -1.6743501
|
||||||
|
62 4.9005371 -10.21014 -10.210773 2.4926963 -12.703469 -17286.86 17265.282 25.441311 25.776436 26.327604 -4.4404476 3.3487003 -1.6743501
|
||||||
|
63 4.9005371 -10.210227 -10.21086 2.4927054 -12.703566 -17094.395 17261.99 25.441799 25.776211 26.322307 -4.4395543 3.3487003 -1.6743501
|
||||||
|
64 4.9005371 -10.210317 -10.21095 2.4927143 -12.703664 -16910.273 17258.701 25.442291 25.77599 26.31701 -4.4386609 3.3487003 -1.6743501
|
||||||
|
65 4.9005371 -10.210403 -10.211036 2.4927232 -12.703759 -16729.397 17255.416 25.442785 25.775771 26.311713 -4.4377675 3.3487003 -1.6743501
|
||||||
|
66 4.9005371 -10.210491 -10.211124 2.4927321 -12.703856 -16553.119 17252.132 25.443279 25.775553 26.306416 -4.4368741 3.3487003 -1.6743501
|
||||||
|
67 4.9005371 -10.210578 -10.211211 2.492741 -12.703952 -16378.985 17248.849 25.443775 25.775338 26.301119 -4.4359807 3.3487003 -1.6743501
|
||||||
|
68 4.9005371 -10.210665 -10.211298 2.49275 -12.704048 -16206.061 17245.568 25.44427 25.775123 26.295822 -4.4350874 3.3487003 -1.6743501
|
||||||
|
69 4.9005371 -10.210751 -10.211384 2.492759 -12.704143 -16034.089 17242.287 25.444765 25.77491 26.290525 -4.434194 3.3487003 -1.6743501
|
||||||
|
70 4.9005371 -10.210836 -10.211469 2.4927681 -12.704237 -15862.739 17239.006 25.44526 25.774697 26.285228 -4.4333006 3.3487003 -1.6743501
|
||||||
|
71 4.9005371 -10.210921 -10.211554 2.4927772 -12.704331 -15691.781 17235.726 25.445755 25.774485 26.279931 -4.4324072 3.3487003 -1.6743501
|
||||||
|
72 4.9005371 -10.211005 -10.211638 2.4927864 -12.704424 -15521.058 17232.446 25.44625 25.774275 26.274635 -4.4315138 3.3487003 -1.6743501
|
||||||
|
73 4.9005371 -10.211088 -10.211721 2.4927957 -12.704517 -15350.462 17229.166 25.446743 25.774065 26.269338 -4.4306204 3.3487003 -1.6743501
|
||||||
|
74 4.9005371 -10.211171 -10.211804 2.4928051 -12.704609 -15179.92 17225.886 25.447237 25.773855 26.264041 -4.4297271 3.3487003 -1.6743501
|
||||||
|
75 4.9005371 -10.211253 -10.211887 2.4928145 -12.704701 -15009.382 17222.606 25.447729 25.773647 26.258744 -4.4288337 3.3487003 -1.6743501
|
||||||
|
76 4.9005371 -10.211335 -10.211968 2.492824 -12.704792 -14838.814 17219.326 25.448221 25.773439 26.253447 -4.4279403 3.3487003 -1.6743501
|
||||||
|
77 4.9005371 -10.211416 -10.212049 2.4928336 -12.704883 -14668.193 17216.046 25.448713 25.773232 26.24815 -4.4270469 3.3487003 -1.6743501
|
||||||
|
78 4.9005371 -10.211495 -10.212128 2.4928433 -12.704971 -14496.606 17212.766 25.449203 25.773026 26.242853 -4.4261535 3.3487003 -1.6743501
|
||||||
|
79 4.9005371 -10.211574 -10.212207 2.492853 -12.70506 -14326.218 17209.486 25.449694 25.77282 26.237556 -4.4252602 3.3487003 -1.6743501
|
||||||
|
80 4.9005371 -10.211653 -10.212286 2.4928628 -12.705149 -14155.606 17206.206 25.450183 25.772616 26.232259 -4.4243668 3.3487003 -1.6743501
|
||||||
|
81 4.9005371 -10.211693 -10.212326 2.4928678 -12.705194 -14070.237 17204.566 25.450428 25.772514 26.229611 -4.4239201 3.3487003 -1.6743501
|
||||||
|
82 4.9005371 -10.211712 -10.212345 2.4928703 -12.705216 -14027.539 17203.746 25.45055 25.772463 26.228287 -4.4236967 3.3487003 -1.6743501
|
||||||
|
83 4.9005371 -10.211717 -10.21235 2.4928709 -12.705221 -14016.863 17203.541 25.45058 25.77245 26.227956 -4.4236409 3.3487003 -1.6743501
|
||||||
|
84 4.9005371 -10.21172 -10.212353 2.4928712 -12.705224 -14011.525 17203.438 25.450596 25.772444 26.22779 -4.423613 3.3487003 -1.6743501
|
||||||
|
85 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.856 17203.387 25.450603 25.772441 26.227707 -4.423599 3.3487003 -1.6743501
|
||||||
|
86 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.69 17203.384 25.450604 25.77244 26.227702 -4.4235981 3.3487003 -1.6743501
|
||||||
|
87 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.606 17203.382 25.450604 25.77244 26.2277 -4.4235977 3.3487003 -1.6743501
|
||||||
|
88 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
|
||||||
|
89 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
|
||||||
|
Loop time of 18.332 on 1 procs for 83 steps with 1500 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = linesearch alpha is zero
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-10.178336106 -10.212354026 -10.212354026
|
||||||
|
Force two-norm initial, final = 8831.76 490.29
|
||||||
|
Force max component initial, final = 6793.35 484.808
|
||||||
|
Final line search alpha, max atom move = 5.03582e-11 2.44141e-08
|
||||||
|
Iterations, force evaluations = 83 147
|
||||||
|
|
||||||
|
Pair time (%) = 18.2365 (99.4787)
|
||||||
|
Neigh time (%) = 0.036432 (0.198734)
|
||||||
|
Comm time (%) = 0.0126019 (0.0687423)
|
||||||
|
Outpt time (%) = 0.00270295 (0.0147444)
|
||||||
|
Other time (%) = 0.0438213 (0.239042)
|
||||||
|
|
||||||
|
Nlocal: 1500 ave 1500 max 1500 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 10100 ave 10100 max 10100 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 1.051e+06 ave 1.051e+06 max 1.051e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1051000
|
||||||
|
Ave neighs/atom = 700.667
|
||||||
|
Neighbor list builds = 1
|
||||||
|
Dangerous builds = 0
|
||||||
|
min_modify dmax 0.005 line quadratic
|
||||||
|
|
||||||
|
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
||||||
|
#dump_modify 1 element Hf O
|
||||||
|
|
||||||
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 2 element Hf O
|
||||||
|
|
||||||
|
velocity all create 300.1 2398378
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 10.5175 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
||||||
|
89 300.1 -10.173589 -10.212354 2.4928714 -12.705225 -10457.266 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
90 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
91 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
92 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
93 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
94 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
95 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
96 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
97 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
98 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
99 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
Loop time of 1.70632 on 1 procs for 10 steps with 1500 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.23247 (72.23)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000850201 (0.0498267)
|
||||||
|
Outpt time (%) = 0.000328779 (0.0192684)
|
||||||
|
Other time (%) = 0.472666 (27.701)
|
||||||
|
|
||||||
|
Nlocal: 1500 ave 1500 max 1500 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 10100 ave 10100 max 10100 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 1.0585e+06 ave 1.0585e+06 max 1.0585e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1058500
|
||||||
|
Ave neighs/atom = 705.667
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
259
examples/comb/log.comb.HfO2.18Feb13.linux.4
Normal file
259
examples/comb/log.comb.HfO2.18Feb13.linux.4
Normal file
@ -0,0 +1,259 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
read_data data.m-HfO2
|
||||||
|
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
1500 atoms
|
||||||
|
#read_data data.t-HfO2
|
||||||
|
#read_data data.c-HfO2
|
||||||
|
|
||||||
|
mass 1 178.0
|
||||||
|
group type1 type 1
|
||||||
|
500 atoms in group type1
|
||||||
|
compute charge1 type1 property/atom q
|
||||||
|
compute q1 type1 reduce ave c_charge1
|
||||||
|
mass 2 16.00
|
||||||
|
group type2 type 2
|
||||||
|
1000 atoms in group type2
|
||||||
|
compute charge2 type2 property/atom q
|
||||||
|
compute q2 type2 reduce ave c_charge2
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Hf O
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 10 delay 10 check yes
|
||||||
|
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
|
||||||
|
thermo_modify norm yes
|
||||||
|
|
||||||
|
fix 1 all nvt temp 300.0 300.0 0.1
|
||||||
|
thermo 1
|
||||||
|
run 1
|
||||||
|
Memory usage per processor = 3.77333 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
||||||
|
0 0 -9.5079733 -9.5079733 5.1477526 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
||||||
|
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
||||||
|
Loop time of 0.031365 on 4 procs for 1 steps with 1500 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0307955 (98.1844)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000482798 (1.53929)
|
||||||
|
Outpt time (%) = 3.77297e-05 (0.120293)
|
||||||
|
Other time (%) = 4.89354e-05 (0.156019)
|
||||||
|
|
||||||
|
Nlocal: 375 ave 375 max 375 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 6075 ave 6075 max 6075 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 259375 ave 259375 max 259375 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1037500
|
||||||
|
Ave neighs/atom = 691.667
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
fix 2 all qeq/comb 1 0.003 file fq.out
|
||||||
|
run 5
|
||||||
|
Memory usage per processor = 4.3231 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
||||||
|
1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
2 0.44611424 -10.177672 -10.17773 2.5152099 -12.69294 -408898.04 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
3 1.1091377 -10.177676 -10.17782 2.5151362 -12.692956 -408487.56 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
4 2.0744017 -10.177683 -10.177951 2.5150272 -12.692978 -407877.44 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
5 3.3393343 -10.177692 -10.178123 2.5148832 -12.693006 -407066.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
Loop time of 0.21711 on 4 procs for 5 steps with 1500 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.154565 (71.1923)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00278312 (1.2819)
|
||||||
|
Outpt time (%) = 0.000246465 (0.113521)
|
||||||
|
Other time (%) = 0.0595148 (27.4123)
|
||||||
|
|
||||||
|
Nlocal: 375 ave 375 max 375 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 6075 ave 6075 max 6075 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 259375 ave 259375 max 259375 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1037500
|
||||||
|
Ave neighs/atom = 691.667
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all box/relax aniso 0.0 vmax 0.0002
|
||||||
|
minimize 1.0e-12 1.0e-18 1000 10000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 5.03804 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
||||||
|
6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501
|
||||||
|
7 4.9005371 -10.179122 -10.179755 2.5134924 -12.693247 -399211.14 17620.846 25.636872 25.952767 26.483664 -4.4667689 3.3487003 -1.6743501
|
||||||
|
8 4.9005371 -10.180516 -10.181149 2.5123069 -12.693456 -392200.95 17613.885 25.631743 25.948534 26.482818 -4.4666263 3.3487003 -1.6743501
|
||||||
|
9 4.9005371 -10.181882 -10.182515 2.5111487 -12.693664 -385024.22 17606.918 25.626615 25.944298 26.481963 -4.4664821 3.3487003 -1.6743501
|
||||||
|
10 4.9005371 -10.18322 -10.183853 2.5100185 -12.693872 -377684.02 17599.945 25.621486 25.940062 26.481097 -4.4663361 3.3487003 -1.6743501
|
||||||
|
11 4.9005371 -10.184531 -10.185164 2.508917 -12.694081 -370183.53 17592.964 25.616358 25.935823 26.48022 -4.4661881 3.3487003 -1.6743501
|
||||||
|
12 4.9005371 -10.18581 -10.186443 2.5078447 -12.694287 -362524.12 17585.976 25.61123 25.931583 26.479331 -4.4660381 3.3487003 -1.6743501
|
||||||
|
13 4.9005371 -10.187061 -10.187694 2.5068022 -12.694496 -354711.13 17578.979 25.606101 25.927341 26.478428 -4.4658859 3.3487003 -1.6743501
|
||||||
|
14 4.9005371 -10.188281 -10.188914 2.5057902 -12.694704 -346745.81 17571.973 25.600973 25.923098 26.477512 -4.4657313 3.3487003 -1.6743501
|
||||||
|
15 4.9005371 -10.189469 -10.190102 2.5048092 -12.694911 -338631.19 17564.957 25.595844 25.918852 26.47658 -4.4655742 3.3487003 -1.6743501
|
||||||
|
16 4.9005371 -10.190627 -10.19126 2.5038597 -12.695119 -330371.37 17557.931 25.590716 25.914603 26.475632 -4.4654143 3.3487003 -1.6743501
|
||||||
|
17 4.9005371 -10.19175 -10.192383 2.5029424 -12.695325 -321967.67 17550.893 25.585588 25.910353 26.474666 -4.4652514 3.3487003 -1.6743501
|
||||||
|
18 4.9005371 -10.19284 -10.193473 2.5020578 -12.695531 -313424.33 17543.842 25.580459 25.906099 26.473681 -4.4650853 3.3487003 -1.6743501
|
||||||
|
19 4.9005371 -10.193897 -10.19453 2.5012064 -12.695737 -304744.97 17536.777 25.575331 25.901843 26.472676 -4.4649157 3.3487003 -1.6743501
|
||||||
|
20 4.9005371 -10.195049 -10.195682 2.5002594 -12.695942 -295752.55 17529.697 25.570202 25.897584 26.471648 -4.4647424 3.3487003 -1.6743501
|
||||||
|
21 4.9005371 -10.196037 -10.19667 2.4994765 -12.696146 -286810.19 17522.602 25.565074 25.893323 26.470598 -4.4645653 3.3487003 -1.6743501
|
||||||
|
22 4.9005371 -10.196988 -10.197621 2.4987283 -12.696349 -277740.46 17515.49 25.559946 25.889059 26.469523 -4.4643839 3.3487003 -1.6743501
|
||||||
|
23 4.9005371 -10.197903 -10.198536 2.4980153 -12.696552 -268547.09 17508.358 25.554817 25.88479 26.468418 -4.4641976 3.3487003 -1.6743501
|
||||||
|
24 4.9005371 -10.198782 -10.199415 2.497338 -12.696753 -259232.88 17501.204 25.549689 25.880518 26.467283 -4.4640061 3.3487003 -1.6743501
|
||||||
|
25 4.9005371 -10.199623 -10.200256 2.4966969 -12.696953 -249801.3 17494.027 25.54456 25.876241 26.466113 -4.4638088 3.3487003 -1.6743501
|
||||||
|
26 4.9005371 -10.200428 -10.201061 2.4960923 -12.697154 -240255.95 17486.823 25.539432 25.87196 26.464906 -4.4636052 3.3487003 -1.6743501
|
||||||
|
27 4.9005371 -10.201196 -10.201829 2.4955247 -12.697353 -230599.57 17479.589 25.534304 25.867673 26.463657 -4.4633945 3.3487003 -1.6743501
|
||||||
|
28 4.9005371 -10.201927 -10.20256 2.4949946 -12.697554 -220836.27 17472.324 25.529175 25.86338 26.462362 -4.4631762 3.3487003 -1.6743501
|
||||||
|
29 4.9005371 -10.20262 -10.203253 2.4945024 -12.697756 -210968.3 17465.022 25.524047 25.85908 26.461016 -4.4629492 3.3487003 -1.6743501
|
||||||
|
30 4.9005371 -10.203281 -10.203914 2.4940484 -12.697962 -201001.66 17457.679 25.518918 25.854774 26.459613 -4.4627126 3.3487003 -1.6743501
|
||||||
|
31 4.9005371 -10.203904 -10.204537 2.4936332 -12.69817 -190935.91 17450.29 25.51379 25.85046 26.458146 -4.4624651 3.3487003 -1.6743501
|
||||||
|
32 4.9005371 -10.204488 -10.205121 2.493257 -12.698378 -180773.29 17442.85 25.508662 25.846136 26.456606 -4.4622054 3.3487003 -1.6743501
|
||||||
|
33 4.9005371 -10.205037 -10.20567 2.4929204 -12.698591 -170517.54 17435.349 25.503533 25.841802 26.454984 -4.4619318 3.3487003 -1.6743501
|
||||||
|
34 4.9005371 -10.205549 -10.206182 2.4926237 -12.698806 -160169.44 17427.781 25.498405 25.837457 26.453266 -4.4616421 3.3487003 -1.6743501
|
||||||
|
35 4.9005371 -10.206023 -10.206656 2.4923673 -12.699023 -149728.79 17420.132 25.493276 25.833098 26.451438 -4.4613337 3.3487003 -1.6743501
|
||||||
|
36 4.9005371 -10.206456 -10.207089 2.4921518 -12.699241 -139194.99 17412.389 25.488148 25.828724 26.44948 -4.4610034 3.3487003 -1.6743501
|
||||||
|
37 4.9005371 -10.206852 -10.207486 2.4919775 -12.699463 -128568.57 17404.534 25.48302 25.824331 26.447367 -4.4606471 3.3487003 -1.6743501
|
||||||
|
38 4.9005371 -10.207211 -10.207844 2.491845 -12.699689 -117845.52 17396.543 25.477891 25.819915 26.445067 -4.4602591 3.3487003 -1.6743501
|
||||||
|
39 4.9005371 -10.20753 -10.208164 2.491755 -12.699918 -107020.01 17388.383 25.472763 25.815472 26.442534 -4.459832 3.3487003 -1.6743501
|
||||||
|
40 4.9005371 -10.207815 -10.208448 2.4917081 -12.700156 -96083.354 17380.008 25.467634 25.810993 26.439708 -4.4593554 3.3487003 -1.6743501
|
||||||
|
41 4.9005371 -10.208062 -10.208695 2.4917053 -12.700401 -85018.286 17371.351 25.462506 25.806467 26.436497 -4.4588137 3.3487003 -1.6743501
|
||||||
|
42 4.9005371 -10.208271 -10.208904 2.491748 -12.700652 -73793.674 17362.307 25.457378 25.801878 26.432756 -4.4581829 3.3487003 -1.6743501
|
||||||
|
43 4.9005371 -10.208446 -10.209079 2.4918382 -12.700917 -62360.119 17352.697 25.452249 25.797196 26.428245 -4.4574219 3.3487003 -1.6743501
|
||||||
|
44 4.9005371 -10.208582 -10.209215 2.491967 -12.701182 -51542.505 17343.008 25.447525 25.792747 26.422948 -4.4565285 3.3487003 -1.6743501
|
||||||
|
45 4.9005371 -10.208681 -10.209314 2.4920939 -12.701408 -43273.049 17334.863 25.44406 25.789315 26.417651 -4.4556351 3.3487003 -1.6743501
|
||||||
|
46 4.9005371 -10.208759 -10.209393 2.4922069 -12.701599 -36997.799 17327.922 25.441576 25.786676 26.412354 -4.4547418 3.3487003 -1.6743501
|
||||||
|
47 4.9005371 -10.208834 -10.209467 2.4923019 -12.701769 -32264.505 17321.909 25.439848 25.784649 26.407057 -4.4538484 3.3487003 -1.6743501
|
||||||
|
48 4.9005371 -10.208909 -10.209542 2.4923792 -12.701921 -28705.843 17316.601 25.438696 25.783087 26.40176 -4.452955 3.3487003 -1.6743501
|
||||||
|
49 4.9005371 -10.208986 -10.209619 2.4924408 -12.70206 -26035.132 17311.825 25.437979 25.781876 26.396463 -4.4520616 3.3487003 -1.6743501
|
||||||
|
50 4.9005371 -10.209067 -10.2097 2.4924894 -12.702189 -24030.259 17307.449 25.437586 25.780929 26.391166 -4.4511682 3.3487003 -1.6743501
|
||||||
|
51 4.9005371 -10.209153 -10.209786 2.4925278 -12.702314 -22521.401 17303.368 25.437435 25.780178 26.385869 -4.4502748 3.3487003 -1.6743501
|
||||||
|
52 4.9005371 -10.209241 -10.209874 2.4925582 -12.702432 -21377.916 17299.506 25.437463 25.779571 26.380573 -4.4493815 3.3487003 -1.6743501
|
||||||
|
53 4.9005371 -10.20933 -10.209963 2.4925827 -12.702546 -20503.155 17295.805 25.437622 25.779072 26.375276 -4.4484881 3.3487003 -1.6743501
|
||||||
|
54 4.9005371 -10.20942 -10.210053 2.4926026 -12.702655 -19825.084 17292.222 25.437876 25.77865 26.369979 -4.4475947 3.3487003 -1.6743501
|
||||||
|
55 4.9005371 -10.20951 -10.210143 2.4926193 -12.702762 -19290.332 17288.725 25.4382 25.778286 26.364682 -4.4467013 3.3487003 -1.6743501
|
||||||
|
56 4.9005371 -10.209601 -10.210234 2.4926335 -12.702867 -18859.558 17285.289 25.438575 25.777963 26.359385 -4.4458079 3.3487003 -1.6743501
|
||||||
|
57 4.9005371 -10.209691 -10.210324 2.4926461 -12.70297 -18503.909 17281.899 25.438986 25.77767 26.354088 -4.4449146 3.3487003 -1.6743501
|
||||||
|
58 4.9005371 -10.209782 -10.210415 2.4926574 -12.703072 -18202.31 17278.541 25.439423 25.777399 26.348791 -4.4440212 3.3487003 -1.6743501
|
||||||
|
59 4.9005371 -10.209872 -10.210505 2.4926678 -12.703173 -17939.44 17275.206 25.439879 25.777144 26.343494 -4.4431278 3.3487003 -1.6743501
|
||||||
|
60 4.9005371 -10.209962 -10.210595 2.4926777 -12.703272 -17704.202 17271.887 25.440348 25.776901 26.338197 -4.4422344 3.3487003 -1.6743501
|
||||||
|
61 4.9005371 -10.210051 -10.210684 2.4926871 -12.703371 -17488.592 17268.581 25.440826 25.776666 26.3329 -4.441341 3.3487003 -1.6743501
|
||||||
|
62 4.9005371 -10.21014 -10.210773 2.4926963 -12.703469 -17286.86 17265.282 25.441311 25.776436 26.327604 -4.4404476 3.3487003 -1.6743501
|
||||||
|
63 4.9005371 -10.210227 -10.21086 2.4927054 -12.703566 -17094.395 17261.99 25.441799 25.776211 26.322307 -4.4395543 3.3487003 -1.6743501
|
||||||
|
64 4.9005371 -10.210317 -10.21095 2.4927143 -12.703664 -16910.273 17258.701 25.442291 25.77599 26.31701 -4.4386609 3.3487003 -1.6743501
|
||||||
|
65 4.9005371 -10.210403 -10.211036 2.4927232 -12.703759 -16729.397 17255.416 25.442785 25.775771 26.311713 -4.4377675 3.3487003 -1.6743501
|
||||||
|
66 4.9005371 -10.210491 -10.211124 2.4927321 -12.703856 -16553.119 17252.132 25.443279 25.775553 26.306416 -4.4368741 3.3487003 -1.6743501
|
||||||
|
67 4.9005371 -10.210578 -10.211211 2.492741 -12.703952 -16378.985 17248.849 25.443775 25.775338 26.301119 -4.4359807 3.3487003 -1.6743501
|
||||||
|
68 4.9005371 -10.210665 -10.211298 2.49275 -12.704048 -16206.061 17245.568 25.44427 25.775123 26.295822 -4.4350874 3.3487003 -1.6743501
|
||||||
|
69 4.9005371 -10.210751 -10.211384 2.492759 -12.704143 -16034.089 17242.287 25.444765 25.77491 26.290525 -4.434194 3.3487003 -1.6743501
|
||||||
|
70 4.9005371 -10.210836 -10.211469 2.4927681 -12.704237 -15862.739 17239.006 25.44526 25.774697 26.285228 -4.4333006 3.3487003 -1.6743501
|
||||||
|
71 4.9005371 -10.210921 -10.211554 2.4927772 -12.704331 -15691.781 17235.726 25.445755 25.774485 26.279931 -4.4324072 3.3487003 -1.6743501
|
||||||
|
72 4.9005371 -10.211005 -10.211638 2.4927864 -12.704424 -15521.058 17232.446 25.44625 25.774275 26.274635 -4.4315138 3.3487003 -1.6743501
|
||||||
|
73 4.9005371 -10.211088 -10.211721 2.4927957 -12.704517 -15350.462 17229.166 25.446743 25.774065 26.269338 -4.4306204 3.3487003 -1.6743501
|
||||||
|
74 4.9005371 -10.211171 -10.211804 2.4928051 -12.704609 -15179.92 17225.886 25.447237 25.773855 26.264041 -4.4297271 3.3487003 -1.6743501
|
||||||
|
75 4.9005371 -10.211253 -10.211887 2.4928145 -12.704701 -15009.382 17222.606 25.447729 25.773647 26.258744 -4.4288337 3.3487003 -1.6743501
|
||||||
|
76 4.9005371 -10.211335 -10.211968 2.492824 -12.704792 -14838.814 17219.326 25.448221 25.773439 26.253447 -4.4279403 3.3487003 -1.6743501
|
||||||
|
77 4.9005371 -10.211416 -10.212049 2.4928336 -12.704883 -14668.193 17216.046 25.448713 25.773232 26.24815 -4.4270469 3.3487003 -1.6743501
|
||||||
|
78 4.9005371 -10.211495 -10.212128 2.4928433 -12.704971 -14496.606 17212.766 25.449203 25.773026 26.242853 -4.4261535 3.3487003 -1.6743501
|
||||||
|
79 4.9005371 -10.211574 -10.212207 2.492853 -12.70506 -14326.218 17209.486 25.449694 25.77282 26.237556 -4.4252602 3.3487003 -1.6743501
|
||||||
|
80 4.9005371 -10.211653 -10.212286 2.4928628 -12.705149 -14155.606 17206.206 25.450183 25.772616 26.232259 -4.4243668 3.3487003 -1.6743501
|
||||||
|
81 4.9005371 -10.211693 -10.212326 2.4928678 -12.705194 -14070.237 17204.566 25.450428 25.772514 26.229611 -4.4239201 3.3487003 -1.6743501
|
||||||
|
82 4.9005371 -10.211712 -10.212345 2.4928703 -12.705216 -14027.539 17203.746 25.45055 25.772463 26.228287 -4.4236967 3.3487003 -1.6743501
|
||||||
|
83 4.9005371 -10.211717 -10.21235 2.4928709 -12.705221 -14016.863 17203.541 25.45058 25.77245 26.227956 -4.4236409 3.3487003 -1.6743501
|
||||||
|
84 4.9005371 -10.21172 -10.212353 2.4928712 -12.705224 -14011.525 17203.438 25.450596 25.772444 26.22779 -4.423613 3.3487003 -1.6743501
|
||||||
|
85 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.856 17203.387 25.450603 25.772441 26.227707 -4.423599 3.3487003 -1.6743501
|
||||||
|
86 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.69 17203.384 25.450604 25.77244 26.227702 -4.4235981 3.3487003 -1.6743501
|
||||||
|
87 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.606 17203.382 25.450604 25.77244 26.2277 -4.4235977 3.3487003 -1.6743501
|
||||||
|
88 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
|
||||||
|
89 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501
|
||||||
|
Loop time of 4.8661 on 4 procs for 83 steps with 1500 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = linesearch alpha is zero
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-10.178336106 -10.212354026 -10.212354026
|
||||||
|
Force two-norm initial, final = 8831.76 490.29
|
||||||
|
Force max component initial, final = 6793.35 484.808
|
||||||
|
Final line search alpha, max atom move = 5.03582e-11 2.44141e-08
|
||||||
|
Iterations, force evaluations = 83 147
|
||||||
|
|
||||||
|
Pair time (%) = 4.62397 (95.024)
|
||||||
|
Neigh time (%) = 0.00863427 (0.177437)
|
||||||
|
Comm time (%) = 0.200844 (4.12742)
|
||||||
|
Outpt time (%) = 0.00380659 (0.0782267)
|
||||||
|
Other time (%) = 0.0288506 (0.592889)
|
||||||
|
|
||||||
|
Nlocal: 375 ave 375 max 375 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 6075 ave 6075 max 6075 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 262750 ave 262750 max 262750 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1051000
|
||||||
|
Ave neighs/atom = 700.667
|
||||||
|
Neighbor list builds = 1
|
||||||
|
Dangerous builds = 0
|
||||||
|
min_modify dmax 0.005 line quadratic
|
||||||
|
|
||||||
|
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
||||||
|
#dump_modify 1 element Hf O
|
||||||
|
|
||||||
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 2 element Hf O
|
||||||
|
|
||||||
|
velocity all create 300.1 2398378
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 4.32835 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
||||||
|
89 300.1 -10.173589 -10.212354 2.4928714 -12.705225 -10457.266 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
90 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
91 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
92 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
93 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
94 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
95 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
96 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
97 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
98 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
99 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922
|
||||||
|
Loop time of 0.449717 on 4 procs for 10 steps with 1500 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.312709 (69.5346)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.0134462 (2.98991)
|
||||||
|
Outpt time (%) = 0.000474274 (0.105461)
|
||||||
|
Other time (%) = 0.123088 (27.37)
|
||||||
|
|
||||||
|
Nlocal: 375 ave 375 max 375 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 6075 ave 6075 max 6075 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 264625 ave 264625 max 264625 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1058500
|
||||||
|
Ave neighs/atom = 705.667
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
73
examples/comb/log.comb.Si.18Feb13.linux.1
Normal file
73
examples/comb/log.comb.Si.18Feb13.linux.1
Normal file
@ -0,0 +1,73 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pure Si crystal, structure created by LAMMPS, qeq off
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice diamond 5.43
|
||||||
|
Lattice spacing in x,y,z = 5.43 5.43 5.43
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 512 atoms
|
||||||
|
mass 1 29.0
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Si
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 1 delay 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
||||||
|
thermo_modify norm yes
|
||||||
|
velocity all create 10.1 2398378
|
||||||
|
thermo 1
|
||||||
|
|
||||||
|
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
||||||
|
#dump_modify 1 append yes element Si
|
||||||
|
|
||||||
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 2 element Si
|
||||||
|
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 4.10655 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
||||||
|
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
|
||||||
|
1 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0
|
||||||
|
2 10.091376 -4.6284152 -4.6297171 -4.6297171 0 1140.8972 10246.592 21.72 21.72 21.72 0
|
||||||
|
3 10.080606 -4.6284152 -4.6297157 -4.6297157 0 1141.0373 10246.592 21.72 21.72 21.72 0
|
||||||
|
4 10.065546 -4.6284152 -4.6297137 -4.6297137 0 1141.233 10246.592 21.72 21.72 21.72 0
|
||||||
|
5 10.046214 -4.6284152 -4.6297113 -4.6297113 0 1141.4842 10246.592 21.72 21.72 21.72 0
|
||||||
|
6 10.022634 -4.6284152 -4.6297082 -4.6297082 0 1141.7906 10246.592 21.72 21.72 21.72 0
|
||||||
|
7 9.9948348 -4.6284152 -4.6297046 -4.6297046 0 1142.1515 10246.592 21.72 21.72 21.72 0
|
||||||
|
8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0
|
||||||
|
9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0
|
||||||
|
10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0
|
||||||
|
Loop time of 0.134755 on 1 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.134076 (99.4959)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000367403 (0.272645)
|
||||||
|
Outpt time (%) = 0.000136852 (0.101556)
|
||||||
|
Other time (%) = 0.000174999 (0.129865)
|
||||||
|
|
||||||
|
Nlocal: 512 ave 512 max 512 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4861 ave 4861 max 4861 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 212992 ave 212992 max 212992 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
73
examples/comb/log.comb.Si.18Feb13.linux.4
Normal file
73
examples/comb/log.comb.Si.18Feb13.linux.4
Normal file
@ -0,0 +1,73 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pure Si crystal, structure created by LAMMPS, qeq off
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice diamond 5.43
|
||||||
|
Lattice spacing in x,y,z = 5.43 5.43 5.43
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 512 atoms
|
||||||
|
mass 1 29.0
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Si
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 1 delay 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
||||||
|
thermo_modify norm yes
|
||||||
|
velocity all create 10.1 2398378
|
||||||
|
thermo 1
|
||||||
|
|
||||||
|
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
||||||
|
#dump_modify 1 append yes element Si
|
||||||
|
|
||||||
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 2 element Si
|
||||||
|
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 3.2561 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
||||||
|
0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
|
||||||
|
1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0
|
||||||
|
2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0
|
||||||
|
3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0
|
||||||
|
4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0
|
||||||
|
5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0
|
||||||
|
6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0
|
||||||
|
7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0
|
||||||
|
8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0
|
||||||
|
9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0
|
||||||
|
10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0
|
||||||
|
Loop time of 0.0362901 on 4 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0342847 (94.474)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00158697 (4.37302)
|
||||||
|
Outpt time (%) = 0.000268877 (0.740909)
|
||||||
|
Other time (%) = 0.000149548 (0.41209)
|
||||||
|
|
||||||
|
Nlocal: 128 ave 128 max 128 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 3073 ave 3073 max 3073 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 53248 ave 53248 max 53248 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
274
examples/comb/log.comb.Si.elastic.18Feb13.linux.1
Normal file
274
examples/comb/log.comb.Si.elastic.18Feb13.linux.1
Normal file
@ -0,0 +1,274 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice diamond 5.431
|
||||||
|
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 512 atoms
|
||||||
|
mass 1 29.0
|
||||||
|
change_box all triclinic
|
||||||
|
triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0)
|
||||||
|
|
||||||
|
velocity all create 1.0 277387
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Si
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
|
||||||
|
thermo_modify norm yes
|
||||||
|
thermo 1
|
||||||
|
minimize 1.0e-14 1.0e-20 1000 10000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 4.79319 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul
|
||||||
|
0 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||||
|
1 1 -4.6295963 -4.6297253 -4.6297253 0
|
||||||
|
2 1 -4.6295965 -4.6297255 -4.6297255 0
|
||||||
|
3 1 -4.6295965 -4.6297255 -4.6297255 0
|
||||||
|
Loop time of 0.229323 on 1 procs for 3 steps with 512 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = linesearch alpha is zero
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-4.62972371535 -4.62972550036 -4.62972550036
|
||||||
|
Force two-norm initial, final = 5.86582 0.235602
|
||||||
|
Force max component initial, final = 3.38663 0.136025
|
||||||
|
Final line search alpha, max atom move = 0.000114869 1.5625e-05
|
||||||
|
Iterations, force evaluations = 3 16
|
||||||
|
|
||||||
|
Pair time (%) = 0.226666 (98.8416)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000636816 (0.277694)
|
||||||
|
Outpt time (%) = 1.90735e-05 (0.00831731)
|
||||||
|
Other time (%) = 0.00200057 (0.872381)
|
||||||
|
|
||||||
|
Nlocal: 512 ave 512 max 512 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4861 ave 4861 max 4861 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 212992 ave 212992 max 212992 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
min_modify dmax 0.2 line quadratic
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
run 1
|
||||||
|
WARNING: No fixes defined, atoms won't move (verlet.cpp:54)
|
||||||
|
Memory usage per processor = 3.80137 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul
|
||||||
|
3 1 -4.6295965 -4.6297255 -4.6297255 0
|
||||||
|
4 1 -4.6295965 -4.6297255 -4.6297255 0
|
||||||
|
Loop time of 0.0133431 on 1 procs for 1 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.013288 (99.5872)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 3.69549e-05 (0.276959)
|
||||||
|
Outpt time (%) = 1.00136e-05 (0.0750469)
|
||||||
|
Other time (%) = 8.10623e-06 (0.0607523)
|
||||||
|
|
||||||
|
Nlocal: 512 ave 512 max 512 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4861 ave 4861 max 4861 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 212992 ave 212992 max 212992 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
### copy lines after this to any input script for elastic calculations ###
|
||||||
|
## Elastic constants calculations: strain box, measure box stress
|
||||||
|
## strain x, measure s_x, s_y, s_z, s_yz:
|
||||||
|
## calculates C11, C12, C13 and C14
|
||||||
|
|
||||||
|
fix 2 all deform 1 x scale 1.0001 remap x
|
||||||
|
compute perfx all stress/atom pair
|
||||||
|
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
||||||
|
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 4.25914 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||||
|
4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 4.2424409e-06 1.8970431e-06 5.2226895e-06
|
||||||
|
5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 3.0659899e-06 3.6846991e-06 4.9259641e-06
|
||||||
|
6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 3.8875089e-06 2.372335e-06 4.6875974e-06
|
||||||
|
7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.84 372612.84 3.2832708e-06 3.8145125e-06 4.6443213e-06
|
||||||
|
8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 4.0254046e-06 3.7666561e-06 1.4753812e-07
|
||||||
|
9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 -5.7956471e-06 -1.771899e-06 2.0927452e-06
|
||||||
|
10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 3.4378795e-06 3.6072928e-06 1.6693231e-06
|
||||||
|
11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 3.4064842e-06 3.1661348e-06 1.1859415e-06
|
||||||
|
12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 3.3766971e-06 3.2790869e-06 1.2694808e-06
|
||||||
|
13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 3.7553942e-06 3.4602587e-06 1.8958276e-06
|
||||||
|
14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 -5.8836668e-06 -5.4578803e-06 1.5156445e-06
|
||||||
|
Loop time of 0.16454 on 1 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.162362 (98.6762)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000379801 (0.230826)
|
||||||
|
Outpt time (%) = 0.00165915 (1.00836)
|
||||||
|
Other time (%) = 0.000139236 (0.0846216)
|
||||||
|
|
||||||
|
Nlocal: 512 ave 512 max 512 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4861 ave 4861 max 4861 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 212992 ave 212992 max 212992 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain z, measure s_z: calculates C33
|
||||||
|
|
||||||
|
fix 2 all deform 1 z scale 1.0001 remap x
|
||||||
|
compute perfz all stress/atom pair
|
||||||
|
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 4.7169 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||||
|
14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 4.4203553e-06 1.7546449e-06 3.8696804e-06
|
||||||
|
15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 3.4413815e-06 3.2045526e-06 3.765411e-06
|
||||||
|
16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 1.9121071e-06 7.2294681e-06 4.3210997e-06
|
||||||
|
17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 3.1284508e-06 3.8448888e-06 4.2955743e-06
|
||||||
|
18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 2.6951046e-06 3.4945075e-06 -4.5517214e-06
|
||||||
|
19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -5.9762705e-07 3.542375e-06 -3.0529456e-06
|
||||||
|
20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -6.9439231e-07 3.3859393e-06 4.3147517e-06
|
||||||
|
21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 -4.5695573e-07 3.4108162e-06 3.953809e-06
|
||||||
|
22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 -6.2504609e-07 4.0351804e-06 4.6966692e-06
|
||||||
|
23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 2.5898938e-07 4.0107779e-06 4.6632245e-06
|
||||||
|
24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 -4.5460256e-07 3.6194737e-06 3.412469e-06
|
||||||
|
Loop time of 0.16457 on 1 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.162394 (98.6779)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000376701 (0.2289)
|
||||||
|
Outpt time (%) = 0.00166512 (1.0118)
|
||||||
|
Other time (%) = 0.000133991 (0.0814189)
|
||||||
|
|
||||||
|
Nlocal: 512 ave 512 max 512 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4861 ave 4861 max 4861 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 212992 ave 212992 max 212992 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain yz, measure s_yz: calculates C44
|
||||||
|
|
||||||
|
fix 2 all deform 1 yz erate 0.0001 remap x
|
||||||
|
compute perfyz all stress/atom pair
|
||||||
|
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 5.17466 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||||
|
24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 3.1470723e-06 2.3932875e-06 3.3367488e-06
|
||||||
|
25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 1.7837353e-06 4.8243295e-06 2.5146962e-06
|
||||||
|
26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 2.8016568e-06 5.6512219e-06 243.65137
|
||||||
|
27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 1.9900804e-06 4.0111151e-06 487.30277
|
||||||
|
28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 1.762453e-06 6.1935142e-06 730.9542
|
||||||
|
29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 2.3991797e-06 5.493982e-06 974.60552
|
||||||
|
30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 2.2018322e-06 4.7607643e-06 1218.2569
|
||||||
|
31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 2.8680162e-06 5.6568584e-06 1461.9083
|
||||||
|
32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 2.2450268e-06 8.6579416e-06 1705.5598
|
||||||
|
33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 1.9691724e-06 8.970813e-06 1949.2111
|
||||||
|
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.9802012e-06 8.483733e-06 2192.8625
|
||||||
|
Loop time of 0.164628 on 1 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.162457 (98.6812)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.000378132 (0.229689)
|
||||||
|
Outpt time (%) = 0.00165558 (1.00565)
|
||||||
|
Other time (%) = 0.000137329 (0.0834178)
|
||||||
|
|
||||||
|
Nlocal: 512 ave 512 max 512 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4861 ave 4861 max 4861 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 212992 ave 212992 max 212992 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain xy, measure s_xy: calculates C66
|
||||||
|
|
||||||
|
fix 2 all deform 1 xy erate 0.0001 remap x
|
||||||
|
compute perfxy all stress/atom pair
|
||||||
|
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 5.63243 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||||
|
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 3.1183118e-06 9.8932292e-06 2436.5139
|
||||||
|
35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.5429824e-06 1.089443e-05 2436.5139
|
||||||
|
36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63759 -0.00011790196 2436.5139
|
||||||
|
37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27523 -0.00024666123 2436.5139
|
||||||
|
38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91287 -0.0003778327 2436.5139
|
||||||
|
39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.00050731605 2436.5139
|
||||||
|
40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00063724551 2436.5139
|
||||||
|
41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00076799013 2436.5139
|
||||||
|
42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00089693851 2436.5139
|
||||||
|
43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.0010276841 2436.5139
|
||||||
|
44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011569482 2436.5139
|
||||||
|
Loop time of 0.165023 on 1 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.162837 (98.6753)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00037837 (0.229283)
|
||||||
|
Outpt time (%) = 0.00167394 (1.01437)
|
||||||
|
Other time (%) = 0.000133753 (0.081051)
|
||||||
|
|
||||||
|
Nlocal: 512 ave 512 max 512 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4861 ave 4861 max 4861 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 212992 ave 212992 max 212992 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
274
examples/comb/log.comb.Si.elastic.18Feb13.linux.4
Normal file
274
examples/comb/log.comb.Si.elastic.18Feb13.linux.4
Normal file
@ -0,0 +1,274 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style charge
|
||||||
|
dimension 3
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice diamond 5.431
|
||||||
|
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||||
|
region box block 0 4 0 4 0 4
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 512 atoms
|
||||||
|
mass 1 29.0
|
||||||
|
change_box all triclinic
|
||||||
|
triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0)
|
||||||
|
|
||||||
|
velocity all create 1.0 277387
|
||||||
|
|
||||||
|
pair_style comb
|
||||||
|
pair_coeff * * ffield.comb Si
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all box/relax aniso 0.0 vmax 0.001
|
||||||
|
timestep 0.00020
|
||||||
|
|
||||||
|
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
|
||||||
|
thermo_modify norm yes
|
||||||
|
thermo 1
|
||||||
|
minimize 1.0e-14 1.0e-20 1000 10000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 3.94669 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul
|
||||||
|
0 1 -4.6295947 -4.6297237 -4.6297237 0
|
||||||
|
1 1 -4.6295963 -4.6297253 -4.6297253 0
|
||||||
|
2 1 -4.6295965 -4.6297255 -4.6297255 0
|
||||||
|
3 1 -4.6295965 -4.6297255 -4.6297255 0
|
||||||
|
Loop time of 0.0780766 on 4 procs for 3 steps with 512 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = linesearch alpha is zero
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-4.62972371535 -4.62972550036 -4.62972550036
|
||||||
|
Force two-norm initial, final = 5.86582 0.235602
|
||||||
|
Force max component initial, final = 3.38663 0.136025
|
||||||
|
Final line search alpha, max atom move = 0.000114869 1.5625e-05
|
||||||
|
Iterations, force evaluations = 3 16
|
||||||
|
|
||||||
|
Pair time (%) = 0.0592672 (75.9091)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.0172435 (22.0854)
|
||||||
|
Outpt time (%) = 3.74317e-05 (0.0479423)
|
||||||
|
Other time (%) = 0.00152844 (1.95762)
|
||||||
|
|
||||||
|
Nlocal: 128 ave 164 max 100 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
Nghost: 3073 ave 3101 max 3037 min
|
||||||
|
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 53248 ave 68224 max 41600 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
min_modify dmax 0.2 line quadratic
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
run 1
|
||||||
|
WARNING: No fixes defined, atoms won't move (verlet.cpp:54)
|
||||||
|
Memory usage per processor = 2.95487 Mbytes
|
||||||
|
Step Temp TotEng PotEng E_vdwl E_coul
|
||||||
|
3 1 -4.6295965 -4.6297255 -4.6297255 0
|
||||||
|
4 1 -4.6295965 -4.6297255 -4.6297255 0
|
||||||
|
Loop time of 0.00455427 on 4 procs for 1 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.00345755 (75.9188)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.00106198 (23.3182)
|
||||||
|
Outpt time (%) = 2.22921e-05 (0.489478)
|
||||||
|
Other time (%) = 1.24574e-05 (0.273532)
|
||||||
|
|
||||||
|
Nlocal: 128 ave 164 max 100 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
Nghost: 3073 ave 3101 max 3037 min
|
||||||
|
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 53248 ave 68224 max 41600 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
### copy lines after this to any input script for elastic calculations ###
|
||||||
|
## Elastic constants calculations: strain box, measure box stress
|
||||||
|
## strain x, measure s_x, s_y, s_z, s_yz:
|
||||||
|
## calculates C11, C12, C13 and C14
|
||||||
|
|
||||||
|
fix 2 all deform 1 x scale 1.0001 remap x
|
||||||
|
compute perfx all stress/atom pair
|
||||||
|
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
||||||
|
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663)
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 3.41263 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
||||||
|
4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 4.3524877e-06 1.8042579e-06 4.1896632e-06
|
||||||
|
5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 3.9149761e-06 3.2372561e-06 3.502927e-06
|
||||||
|
6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 4.1166557e-06 -1.2651413e-06 4.8424433e-06
|
||||||
|
7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.84 372612.84 4.4157935e-06 3.4555783e-06 3.5524659e-06
|
||||||
|
8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 3.5670296e-06 3.0278352e-06 -7.8505045e-07
|
||||||
|
9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 -5.1605584e-06 -4.0956773e-06 1.1117963e-06
|
||||||
|
10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 3.8245737e-06 2.4901528e-06 4.1996836e-07
|
||||||
|
11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 3.6820717e-06 2.7936078e-06 9.7033933e-07
|
||||||
|
12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 2.5991175e-06 2.4533026e-06 8.3157649e-08
|
||||||
|
13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 3.721416e-06 2.9778369e-06 1.060601e-06
|
||||||
|
14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 -4.9700036e-06 -5.1268692e-06 7.7885069e-07
|
||||||
|
Loop time of 0.0553849 on 4 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0413134 (74.5933)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.0119895 (21.6477)
|
||||||
|
Outpt time (%) = 0.00200319 (3.61686)
|
||||||
|
Other time (%) = 7.87377e-05 (0.142165)
|
||||||
|
|
||||||
|
Nlocal: 128 ave 164 max 100 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
Nghost: 3073 ave 3101 max 3037 min
|
||||||
|
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 53248 ave 68224 max 41600 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain z, measure s_z: calculates C33
|
||||||
|
|
||||||
|
fix 2 all deform 1 z scale 1.0001 remap x
|
||||||
|
compute perfz all stress/atom pair
|
||||||
|
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 3.8704 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
||||||
|
14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 3.687345e-06 1.6819153e-06 4.1240524e-06
|
||||||
|
15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 3.3938808e-06 3.2093146e-06 3.3381904e-06
|
||||||
|
16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 2.8599709e-06 3.5571018e-07 3.402267e-06
|
||||||
|
17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 3.5833832e-06 3.2299854e-06 3.6621754e-06
|
||||||
|
18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 3.7053848e-06 3.4835013e-06 -3.9113334e-06
|
||||||
|
19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -4.3298305e-08 3.1904447e-06 -3.1048376e-06
|
||||||
|
20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -2.1040293e-07 3.325676e-06 3.9472127e-06
|
||||||
|
21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 4.8927752e-07 3.7764208e-06 4.2422297e-06
|
||||||
|
22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 3.4578611e-07 3.4348778e-06 3.5302571e-06
|
||||||
|
23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 2.7596926e-07 3.1082209e-06 3.2371412e-06
|
||||||
|
24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 6.5005639e-07 3.5157638e-06 3.3216552e-06
|
||||||
|
Loop time of 0.0553373 on 4 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0412204 (74.4894)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.0120674 (21.8069)
|
||||||
|
Outpt time (%) = 0.00197399 (3.56719)
|
||||||
|
Other time (%) = 7.55191e-05 (0.13647)
|
||||||
|
|
||||||
|
Nlocal: 128 ave 164 max 100 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
Nghost: 3073 ave 3101 max 3037 min
|
||||||
|
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 53248 ave 68224 max 41600 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain yz, measure s_yz: calculates C44
|
||||||
|
|
||||||
|
fix 2 all deform 1 yz erate 0.0001 remap x
|
||||||
|
compute perfyz all stress/atom pair
|
||||||
|
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 4.32816 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
||||||
|
24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 2.7488902e-06 2.2403278e-06 2.9646035e-06
|
||||||
|
25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 1.8018491e-06 4.5267444e-06 1.4167929e-06
|
||||||
|
26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 2.2612618e-06 6.3053213e-06 243.65137
|
||||||
|
27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 2.6450284e-06 5.3647504e-06 487.30277
|
||||||
|
28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 2.1283355e-06 5.8925162e-06 730.9542
|
||||||
|
29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 2.1488507e-06 2.9390226e-06 974.60552
|
||||||
|
30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 2.8780366e-06 5.7299178e-06 1218.2569
|
||||||
|
31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 2.7906173e-06 6.1777239e-06 1461.9083
|
||||||
|
32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 3.1628404e-06 6.9745551e-06 1705.5598
|
||||||
|
33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 2.6040944e-06 4.8739276e-06 1949.2111
|
||||||
|
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.3988573e-06 4.8943983e-06 2192.8625
|
||||||
|
Loop time of 0.0553365 on 4 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0413296 (74.6877)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.0119735 (21.6376)
|
||||||
|
Outpt time (%) = 0.00195616 (3.53503)
|
||||||
|
Other time (%) = 7.73072e-05 (0.139704)
|
||||||
|
|
||||||
|
Nlocal: 128 ave 164 max 100 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
Nghost: 3073 ave 3101 max 3037 min
|
||||||
|
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 53248 ave 68224 max 41600 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
## strain xy, measure s_xy: calculates C66
|
||||||
|
|
||||||
|
fix 2 all deform 1 xy erate 0.0001 remap x
|
||||||
|
compute perfxy all stress/atom pair
|
||||||
|
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
||||||
|
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
||||||
|
run 10
|
||||||
|
Memory usage per processor = 4.78592 Mbytes
|
||||||
|
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
||||||
|
34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.7629722e-06 6.2982358e-06 2436.5139
|
||||||
|
35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1.9222276e-06 7.9969235e-06 2436.5139
|
||||||
|
36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63759 -0.00012183818 2436.5139
|
||||||
|
37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27523 -0.00025103477 2436.5139
|
||||||
|
38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91287 -0.00038377747 2436.5139
|
||||||
|
39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.000512822 2436.5139
|
||||||
|
40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064353362 2436.5139
|
||||||
|
41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00077379758 2436.5139
|
||||||
|
42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00090375344 2436.5139
|
||||||
|
43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.0010335056 2436.5139
|
||||||
|
44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011635685 2436.5139
|
||||||
|
Loop time of 0.0511474 on 4 procs for 10 steps with 512 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.041354 (80.8526)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0.0077486 (15.1496)
|
||||||
|
Outpt time (%) = 0.00196868 (3.84904)
|
||||||
|
Other time (%) = 7.61151e-05 (0.148815)
|
||||||
|
|
||||||
|
Nlocal: 128 ave 152 max 112 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
Nghost: 3073 ave 3089 max 3049 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 53248 ave 63232 max 46592 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 212992
|
||||||
|
Ave neighs/atom = 416
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
135
examples/crack/log.crack.18Feb13.linux.1
Normal file
135
examples/crack/log.crack.18Feb13.linux.1
Normal file
@ -0,0 +1,135 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d LJ crack simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.93
|
||||||
|
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
|
||||||
|
region box block 0 100 0 40 -0.25 0.25
|
||||||
|
create_box 5 box
|
||||||
|
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 8141 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
mass 4 1.0
|
||||||
|
mass 5 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
302 atoms in group lower
|
||||||
|
region 2 block INF INF 38.75 INF INF INF
|
||||||
|
group upper region 2
|
||||||
|
302 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
604 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
7537 atoms in group mobile
|
||||||
|
|
||||||
|
region leftupper block INF 20 20 INF INF INF
|
||||||
|
region leftlower block INF 20 INF 20 INF INF
|
||||||
|
group leftupper region leftupper
|
||||||
|
841 atoms in group leftupper
|
||||||
|
group leftlower region leftlower
|
||||||
|
841 atoms in group leftlower
|
||||||
|
|
||||||
|
set group leftupper type 2
|
||||||
|
841 settings made for type
|
||||||
|
set group leftlower type 3
|
||||||
|
841 settings made for type
|
||||||
|
set group lower type 4
|
||||||
|
302 settings made for type
|
||||||
|
set group upper type 5
|
||||||
|
302 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute new mobile temp
|
||||||
|
velocity mobile create 0.01 887723 temp new
|
||||||
|
velocity upper set 0.0 0.3 0.0
|
||||||
|
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
|
||||||
|
|
||||||
|
# fixes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce NULL 0.0 0.0
|
||||||
|
|
||||||
|
# run
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
thermo 200
|
||||||
|
thermo_modify temp new
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
neigh_modify exclude type 2 3
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.crack
|
||||||
|
|
||||||
|
#dump 1 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
run 5000
|
||||||
|
Memory usage per processor = 2.09943 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0.065651733 -3.2595015 0 -3.1987287 -0.036239172 8605.5917
|
||||||
|
200 0.060086376 -3.2531936 0 -3.1975725 -0.23125026 8638.8101
|
||||||
|
400 0.060533553 -3.2509973 0 -3.1949623 -0.4305406 8679.2464
|
||||||
|
600 0.06082965 -3.2466949 0 -3.1903858 -0.6028531 8716.7569
|
||||||
|
800 0.061677224 -3.2413215 0 -3.1842278 -0.7482749 8756.226
|
||||||
|
1000 0.062383731 -3.2349273 0 -3.1771796 -0.87425132 8793.1116
|
||||||
|
1200 0.063709246 -3.2276094 0 -3.1686347 -0.98020161 8828.8863
|
||||||
|
1400 0.065404552 -3.2196608 0 -3.1591168 -1.0695384 8866.4893
|
||||||
|
1600 0.067579602 -3.2110378 0 -3.1484804 -1.1456387 8900.6772
|
||||||
|
1800 0.069324241 -3.2018536 0 -3.1376812 -1.2020999 8933.017
|
||||||
|
2000 0.071014927 -3.1921108 0 -3.1263733 -1.2430105 8963.9853
|
||||||
|
2200 0.072992881 -3.1818701 0 -3.1143017 -1.2701297 9004.4136
|
||||||
|
2400 0.075000723 -3.1712313 0 -3.1018043 -1.2830866 9034.9991
|
||||||
|
2600 0.076843477 -3.1601004 0 -3.0889675 -1.27924 9072.1325
|
||||||
|
2800 0.078671706 -3.1487747 0 -3.0759495 -1.2659604 9103.9526
|
||||||
|
3000 0.080713586 -3.1373277 0 -3.0626123 -1.2440673 9134.552
|
||||||
|
3200 0.08309469 -3.1260242 0 -3.0491047 -1.214547 9169.0003
|
||||||
|
3400 0.085424766 -3.1146623 0 -3.0355859 -1.1839326 9206.909
|
||||||
|
3600 0.087396485 -3.1029493 0 -3.0220477 -1.143412 9233.783
|
||||||
|
3800 0.089007987 -3.090822 0 -3.0084286 -1.1000791 9259.0348
|
||||||
|
4000 0.089813071 -3.0794078 0 -2.9962692 -1.062847 9281.82
|
||||||
|
4200 0.08584753 -3.0668559 0 -2.9873882 -1.037972 9308.8113
|
||||||
|
4400 0.086197517 -3.0559678 0 -2.9761761 -1.028843 9328.9666
|
||||||
|
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925
|
||||||
|
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122
|
||||||
|
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637
|
||||||
|
Loop time of 6.84719 on 1 procs for 5000 steps with 8141 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 5.70829 (83.3669)
|
||||||
|
Neigh time (%) = 0.278341 (4.06504)
|
||||||
|
Comm time (%) = 0.0058105 (0.0848597)
|
||||||
|
Outpt time (%) = 0.000735044 (0.010735)
|
||||||
|
Other time (%) = 0.854015 (12.4725)
|
||||||
|
|
||||||
|
Nlocal: 8141 ave 8141 max 8141 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 71389 ave 71389 max 71389 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 71389
|
||||||
|
Ave neighs/atom = 8.76907
|
||||||
|
Neighbor list builds = 100
|
||||||
|
Dangerous builds = 0
|
||||||
135
examples/crack/log.crack.18Feb13.linux.4
Normal file
135
examples/crack/log.crack.18Feb13.linux.4
Normal file
@ -0,0 +1,135 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d LJ crack simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.93
|
||||||
|
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
|
||||||
|
region box block 0 100 0 40 -0.25 0.25
|
||||||
|
create_box 5 box
|
||||||
|
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 8141 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
mass 4 1.0
|
||||||
|
mass 5 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
302 atoms in group lower
|
||||||
|
region 2 block INF INF 38.75 INF INF INF
|
||||||
|
group upper region 2
|
||||||
|
302 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
604 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
7537 atoms in group mobile
|
||||||
|
|
||||||
|
region leftupper block INF 20 20 INF INF INF
|
||||||
|
region leftlower block INF 20 INF 20 INF INF
|
||||||
|
group leftupper region leftupper
|
||||||
|
841 atoms in group leftupper
|
||||||
|
group leftlower region leftlower
|
||||||
|
841 atoms in group leftlower
|
||||||
|
|
||||||
|
set group leftupper type 2
|
||||||
|
841 settings made for type
|
||||||
|
set group leftlower type 3
|
||||||
|
841 settings made for type
|
||||||
|
set group lower type 4
|
||||||
|
302 settings made for type
|
||||||
|
set group upper type 5
|
||||||
|
302 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute new mobile temp
|
||||||
|
velocity mobile create 0.01 887723 temp new
|
||||||
|
velocity upper set 0.0 0.3 0.0
|
||||||
|
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
|
||||||
|
|
||||||
|
# fixes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce NULL 0.0 0.0
|
||||||
|
|
||||||
|
# run
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
thermo 200
|
||||||
|
thermo_modify temp new
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
neigh_modify exclude type 2 3
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.crack
|
||||||
|
|
||||||
|
#dump 1 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
run 5000
|
||||||
|
Memory usage per processor = 2.07747 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0.065993465 -3.2595015 0 -3.1984123 -0.035939913 8605.5917
|
||||||
|
200 0.060035253 -3.2531886 0 -3.1976149 -0.22757684 8638.5331
|
||||||
|
400 0.06054278 -3.2510706 0 -3.1950271 -0.42811733 8677.8288
|
||||||
|
600 0.060576995 -3.246816 0 -3.1907408 -0.60017647 8717.6131
|
||||||
|
800 0.060802753 -3.2413477 0 -3.1850635 -0.74499308 8756.4512
|
||||||
|
1000 0.061812114 -3.2349942 0 -3.1777756 -0.87130079 8796.9575
|
||||||
|
1200 0.06317147 -3.2277552 0 -3.1692783 -0.98010628 8823.1488
|
||||||
|
1400 0.065125405 -3.2198031 0 -3.1595175 -1.0690179 8858.8358
|
||||||
|
1600 0.06725411 -3.2111272 0 -3.148871 -1.1440993 8892.6607
|
||||||
|
1800 0.069389572 -3.2019689 0 -3.137736 -1.199078 8933.7591
|
||||||
|
2000 0.071276448 -3.1921621 0 -3.1261826 -1.239553 8969.0463
|
||||||
|
2200 0.073243486 -3.1818809 0 -3.1140805 -1.264839 8997.6559
|
||||||
|
2400 0.075063494 -3.1711703 0 -3.1016851 -1.2772278 9038.4932
|
||||||
|
2600 0.076789207 -3.1600658 0 -3.0889832 -1.2754953 9073.4997
|
||||||
|
2800 0.07875979 -3.1487143 0 -3.0758075 -1.2637926 9106.2245
|
||||||
|
3000 0.080591853 -3.1372361 0 -3.0626334 -1.2388824 9142.7862
|
||||||
|
3200 0.08227693 -3.125423 0 -3.0492605 -1.2055283 9169.4322
|
||||||
|
3400 0.084289444 -3.1136554 0 -3.03563 -1.1672422 9204.8205
|
||||||
|
3600 0.086720297 -3.1021183 0 -3.0218427 -1.126381 9233.2656
|
||||||
|
3800 0.089264018 -3.0909262 0 -3.0082959 -1.0899774 9265.4143
|
||||||
|
4000 0.091377688 -3.0795096 0 -2.9949227 -1.0580229 9297.6799
|
||||||
|
4200 0.092665135 -3.0678736 0 -2.9820949 -1.0390124 9331.6135
|
||||||
|
4400 0.09055434 -3.0560482 0 -2.9722234 -1.0323741 9362.2075
|
||||||
|
4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949
|
||||||
|
4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155
|
||||||
|
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031
|
||||||
|
Loop time of 1.90609 on 4 procs for 5000 steps with 8141 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.45986 (76.5892)
|
||||||
|
Neigh time (%) = 0.0753738 (3.95437)
|
||||||
|
Comm time (%) = 0.12308 (6.45722)
|
||||||
|
Outpt time (%) = 0.000668764 (0.0350857)
|
||||||
|
Other time (%) = 0.247107 (12.9641)
|
||||||
|
|
||||||
|
Nlocal: 2035.25 ave 2064 max 2015 min
|
||||||
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||||
|
Nghost: 198 ave 248 max 150 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||||
|
Neighs: 17850 ave 18247 max 17601 min
|
||||||
|
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 71400
|
||||||
|
Ave neighs/atom = 8.77042
|
||||||
|
Neighbor list builds = 106
|
||||||
|
Dangerous builds = 0
|
||||||
89
examples/dipole/log.dipole.18Feb13.linux.1
Normal file
89
examples/dipole/log.dipole.18Feb13.linux.1
Normal file
@ -0,0 +1,89 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Point dipoles in a 2d box
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style hybrid sphere dipole
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
lattice sq2 0.7
|
||||||
|
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||||
|
region box block 0 10 0 10 -0.5 0.5
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 200 atoms
|
||||||
|
|
||||||
|
# need both mass settings due to hybrid atom style
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all mass 1.0
|
||||||
|
200 settings made for mass
|
||||||
|
set group all dipole/random 98934 0.75
|
||||||
|
200 settings made for dipole/random
|
||||||
|
|
||||||
|
velocity all create 0.0 87287 mom no
|
||||||
|
|
||||||
|
pair_style dipole/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0
|
||||||
|
|
||||||
|
fix 1 all nve/sphere update dipole
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
timestep 0.005
|
||||||
|
|
||||||
|
compute erot all erotate/sphere
|
||||||
|
thermo_style custom step temp epair c_erot etotal press
|
||||||
|
thermo 500
|
||||||
|
|
||||||
|
#dump 1 all custom 500 dump.dipole id type x y z mux muy
|
||||||
|
|
||||||
|
#dump 1 all image 250 image.*.jpg mux type # zoom 1.6 adiam 1.2
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 3.28656 Mbytes
|
||||||
|
Step Temp E_pair erot TotEng Press
|
||||||
|
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||||
|
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
||||||
|
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
||||||
|
1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141
|
||||||
|
2000 0.39019973 -2.7914873 0.22407026 -2.4032386 -0.40914143
|
||||||
|
2500 0.40242274 -2.8142159 0.24281467 -2.4138053 -0.3391299
|
||||||
|
3000 0.42771065 -2.8535488 0.25848739 -2.4279767 -0.2500108
|
||||||
|
3500 0.44706195 -2.7890555 0.18446345 -2.3442289 -0.1005632
|
||||||
|
4000 0.4041733 -2.7741037 0.22161024 -2.3719512 -0.13373446
|
||||||
|
4500 0.47549052 -2.8368758 0.21740299 -2.3637627 -0.14246916
|
||||||
|
5000 0.42071015 -2.7518085 0.20821432 -2.3332019 -0.047522754
|
||||||
|
5500 0.43520504 -2.8042986 0.24366805 -2.3712696 -0.22180582
|
||||||
|
6000 0.42802195 -2.7822398 0.24060881 -2.3563579 -0.35350862
|
||||||
|
6500 0.4479767 -2.8175363 0.25806495 -2.3717994 0.07885849
|
||||||
|
7000 0.39538519 -2.7246562 0.23766993 -2.331248 -0.098542228
|
||||||
|
7500 0.40716663 -2.7115371 0.21917238 -2.3064063 -0.14844207
|
||||||
|
8000 0.42814546 -2.7318282 0.23188976 -2.3058235 -0.37209482
|
||||||
|
8500 0.46175735 -2.7607768 0.23020837 -2.3013282 -0.33381513
|
||||||
|
9000 0.48360992 -2.758533 0.21927619 -2.2773411 -0.016767257
|
||||||
|
9500 0.47646809 -2.7812073 0.24046809 -2.3071216 -0.12582235
|
||||||
|
10000 0.48207466 -2.7437285 0.20973254 -2.2640642 0.51612253
|
||||||
|
Loop time of 1.02845 on 1 procs for 10000 steps with 200 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.837266 (81.4103)
|
||||||
|
Neigh time (%) = 0.0349927 (3.40246)
|
||||||
|
Comm time (%) = 0.0476522 (4.6334)
|
||||||
|
Outpt time (%) = 0.000173092 (0.0168303)
|
||||||
|
Other time (%) = 0.108368 (10.537)
|
||||||
|
|
||||||
|
Nlocal: 200 ave 200 max 200 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 158 ave 158 max 158 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 1673 ave 1673 max 1673 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1673
|
||||||
|
Ave neighs/atom = 8.365
|
||||||
|
Neighbor list builds = 679
|
||||||
|
Dangerous builds = 0
|
||||||
89
examples/dipole/log.dipole.18Feb13.linux.4
Normal file
89
examples/dipole/log.dipole.18Feb13.linux.4
Normal file
@ -0,0 +1,89 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Point dipoles in a 2d box
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style hybrid sphere dipole
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
lattice sq2 0.7
|
||||||
|
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
||||||
|
region box block 0 10 0 10 -0.5 0.5
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 200 atoms
|
||||||
|
|
||||||
|
# need both mass settings due to hybrid atom style
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
set group all mass 1.0
|
||||||
|
200 settings made for mass
|
||||||
|
set group all dipole/random 98934 0.75
|
||||||
|
200 settings made for dipole/random
|
||||||
|
|
||||||
|
velocity all create 0.0 87287 mom no
|
||||||
|
|
||||||
|
pair_style dipole/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0
|
||||||
|
|
||||||
|
fix 1 all nve/sphere update dipole
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
timestep 0.005
|
||||||
|
|
||||||
|
compute erot all erotate/sphere
|
||||||
|
thermo_style custom step temp epair c_erot etotal press
|
||||||
|
thermo 500
|
||||||
|
|
||||||
|
#dump 1 all custom 500 dump.dipole id type x y z mux muy
|
||||||
|
|
||||||
|
#dump 1 all image 250 image.*.jpg mux type # zoom 1.6 adiam 1.2
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 3.28531 Mbytes
|
||||||
|
Step Temp E_pair erot TotEng Press
|
||||||
|
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
||||||
|
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
||||||
|
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
||||||
|
1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141
|
||||||
|
2000 0.39019968 -2.7914873 0.22407029 -2.4032386 -0.4091395
|
||||||
|
2500 0.40237391 -2.8138968 0.24276582 -2.4135348 -0.33901619
|
||||||
|
3000 0.42595202 -2.8621684 0.26812111 -2.4383462 -0.19493812
|
||||||
|
3500 0.41153448 -2.8070419 0.23860803 -2.397565 -0.032395966
|
||||||
|
4000 0.40867238 -2.7790568 0.22331133 -2.3724278 0.014462986
|
||||||
|
4500 0.39803378 -2.7718651 0.23536245 -2.3758215 -0.25429533
|
||||||
|
5000 0.42736901 -2.8476039 0.2824171 -2.4223718 0.12187395
|
||||||
|
5500 0.41115816 -2.7810177 0.24508517 -2.3719153 -0.1925336
|
||||||
|
6000 0.43184788 -2.8015292 0.24726776 -2.3718406 -0.014489672
|
||||||
|
6500 0.45955478 -2.8340069 0.26105652 -2.3767499 -0.16015969
|
||||||
|
7000 0.43826613 -2.7488226 0.20031236 -2.3127478 0.071480756
|
||||||
|
7500 0.45738321 -2.7892162 0.23337255 -2.3341199 -0.17245012
|
||||||
|
8000 0.46107991 -2.7322063 0.18569571 -2.2734318 -0.21563894
|
||||||
|
8500 0.40367385 -2.7623279 0.27023252 -2.3606724 -0.038576129
|
||||||
|
9000 0.43104207 -2.7672424 0.25452132 -2.3383555 0.044351007
|
||||||
|
9500 0.38924411 -2.7231541 0.24926613 -2.3358562 -0.21910634
|
||||||
|
10000 0.44421944 -2.7677489 0.23376321 -2.3257506 0.034770807
|
||||||
|
Loop time of 0.47903 on 4 procs for 10000 steps with 200 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.216013 (45.0939)
|
||||||
|
Neigh time (%) = 0.00924784 (1.93053)
|
||||||
|
Comm time (%) = 0.190206 (39.7065)
|
||||||
|
Outpt time (%) = 0.000464082 (0.0968794)
|
||||||
|
Other time (%) = 0.0630991 (13.1723)
|
||||||
|
|
||||||
|
Nlocal: 50 ave 55 max 41 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||||
|
Nghost: 87.75 ave 92 max 78 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 1 0 2
|
||||||
|
Neighs: 415 ave 481 max 301 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 1660
|
||||||
|
Ave neighs/atom = 8.3
|
||||||
|
Neighbor list builds = 671
|
||||||
|
Dangerous builds = 0
|
||||||
98
examples/dreiding/log.dreiding.18Feb13.linux.1
Normal file
98
examples/dreiding/log.dreiding.18Feb13.linux.1
Normal file
@ -0,0 +1,98 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
units real
|
||||||
|
atom_style full
|
||||||
|
boundary p p p
|
||||||
|
dielectric 1
|
||||||
|
special_bonds lj/coul 0.0 0.0 1.0
|
||||||
|
|
||||||
|
pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style harmonic
|
||||||
|
dihedral_style harmonic
|
||||||
|
improper_style none
|
||||||
|
kspace_style pppm 0.001
|
||||||
|
|
||||||
|
read_data data.dreiding
|
||||||
|
4 = max bonds/atom
|
||||||
|
6 = max angles/atom
|
||||||
|
3 = max dihedrals/atom
|
||||||
|
0 = max impropers/atom
|
||||||
|
orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
384 atoms
|
||||||
|
320 bonds
|
||||||
|
448 angles
|
||||||
|
192 dihedrals
|
||||||
|
0 impropers
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
3 = max # of 1-3 neighbors
|
||||||
|
5 = max # of special neighbors
|
||||||
|
|
||||||
|
pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
|
||||||
|
pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
|
||||||
|
pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
|
||||||
|
pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
|
||||||
|
pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
|
||||||
|
pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
|
||||||
|
pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
|
||||||
|
pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
|
||||||
|
pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
|
||||||
|
pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
|
||||||
|
pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
neighbor 2.0 multi
|
||||||
|
neigh_modify every 2 delay 4 check yes
|
||||||
|
variable input index in.ch3oh.box.dreiding
|
||||||
|
variable sname index ch3oh.box.dreiding
|
||||||
|
|
||||||
|
compute hb all pair hbond/dreiding/lj
|
||||||
|
variable C_hbond equal c_hb[1] #number hbonds
|
||||||
|
variable E_hbond equal c_hb[2] #hbond energy
|
||||||
|
thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
|
||||||
|
thermo_modify line multi format float %14.6f
|
||||||
|
|
||||||
|
run 0
|
||||||
|
WARNING: No fixes defined, atoms won't move (verlet.cpp:54)
|
||||||
|
PPPM initialization ...
|
||||||
|
WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:259)
|
||||||
|
G vector (1/distance) = 0.142073
|
||||||
|
grid = 3 3 3
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.154715
|
||||||
|
estimated relative force accuracy = 0.00046592
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 512 27
|
||||||
|
Memory usage per processor = 7.97168 Mbytes
|
||||||
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||||
|
TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000
|
||||||
|
PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880
|
||||||
|
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
|
||||||
|
E_coul = 597.219740 E_long = -361.164864 E_hbond = -69.322152
|
||||||
|
C_hbond = 235.000000 Press = -847.550210 Volume = 7447.236335
|
||||||
|
Loop time of 2.14577e-06 on 1 procs for 0 steps with 384 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0 (0)
|
||||||
|
Bond time (%) = 0 (0)
|
||||||
|
Kspce time (%) = 0 (0)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0 (0)
|
||||||
|
Outpt time (%) = 0 (0)
|
||||||
|
Other time (%) = 2.14577e-06 (100)
|
||||||
|
|
||||||
|
FFT time (% of Kspce) = 0 (0)
|
||||||
|
FFT Gflps 3d (1d only) = 0 0
|
||||||
|
|
||||||
|
Nlocal: 384 ave 384 max 384 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4637 ave 4637 max 4637 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 101854 ave 101854 max 101854 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 203708 ave 203708 max 203708 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 203708
|
||||||
|
Ave neighs/atom = 530.49
|
||||||
|
Ave special neighs/atom = 4
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
98
examples/dreiding/log.dreiding.18Feb13.linux.4
Normal file
98
examples/dreiding/log.dreiding.18Feb13.linux.4
Normal file
@ -0,0 +1,98 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
units real
|
||||||
|
atom_style full
|
||||||
|
boundary p p p
|
||||||
|
dielectric 1
|
||||||
|
special_bonds lj/coul 0.0 0.0 1.0
|
||||||
|
|
||||||
|
pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style harmonic
|
||||||
|
dihedral_style harmonic
|
||||||
|
improper_style none
|
||||||
|
kspace_style pppm 0.001
|
||||||
|
|
||||||
|
read_data data.dreiding
|
||||||
|
4 = max bonds/atom
|
||||||
|
6 = max angles/atom
|
||||||
|
3 = max dihedrals/atom
|
||||||
|
0 = max impropers/atom
|
||||||
|
orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697)
|
||||||
|
2 by 1 by 2 MPI processor grid
|
||||||
|
384 atoms
|
||||||
|
320 bonds
|
||||||
|
448 angles
|
||||||
|
192 dihedrals
|
||||||
|
0 impropers
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
3 = max # of 1-3 neighbors
|
||||||
|
5 = max # of special neighbors
|
||||||
|
|
||||||
|
pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
|
||||||
|
pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
|
||||||
|
pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
|
||||||
|
pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
|
||||||
|
pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
|
||||||
|
pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
|
||||||
|
pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
|
||||||
|
pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
|
||||||
|
pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
|
||||||
|
pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
|
||||||
|
pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
neighbor 2.0 multi
|
||||||
|
neigh_modify every 2 delay 4 check yes
|
||||||
|
variable input index in.ch3oh.box.dreiding
|
||||||
|
variable sname index ch3oh.box.dreiding
|
||||||
|
|
||||||
|
compute hb all pair hbond/dreiding/lj
|
||||||
|
variable C_hbond equal c_hb[1] #number hbonds
|
||||||
|
variable E_hbond equal c_hb[2] #hbond energy
|
||||||
|
thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
|
||||||
|
thermo_modify line multi format float %14.6f
|
||||||
|
|
||||||
|
run 0
|
||||||
|
WARNING: No fixes defined, atoms won't move (verlet.cpp:54)
|
||||||
|
PPPM initialization ...
|
||||||
|
WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:259)
|
||||||
|
G vector (1/distance) = 0.142073
|
||||||
|
grid = 3 3 3
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.154715
|
||||||
|
estimated relative force accuracy = 0.00046592
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 392 12
|
||||||
|
Memory usage per processor = 6.52757 Mbytes
|
||||||
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||||
|
TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000
|
||||||
|
PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880
|
||||||
|
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
|
||||||
|
E_coul = 597.219740 E_long = -361.164864 E_hbond = -69.322152
|
||||||
|
C_hbond = 235.000000 Press = -847.550210 Volume = 7447.236335
|
||||||
|
Loop time of 6.79493e-06 on 4 procs for 0 steps with 384 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0 (0)
|
||||||
|
Bond time (%) = 0 (0)
|
||||||
|
Kspce time (%) = 0 (0)
|
||||||
|
Neigh time (%) = 0 (0)
|
||||||
|
Comm time (%) = 0 (0)
|
||||||
|
Outpt time (%) = 0 (0)
|
||||||
|
Other time (%) = 6.79493e-06 (100)
|
||||||
|
|
||||||
|
FFT time (% of Kspce) = 0 (0)
|
||||||
|
FFT Gflps 3d (1d only) = 0 0
|
||||||
|
|
||||||
|
Nlocal: 96 ave 104 max 87 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 3063.25 ave 3108 max 3024 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
Neighs: 25463.5 ave 28799 max 22471 min
|
||||||
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||||
|
FullNghs: 50927 ave 55516 max 46073 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 203708
|
||||||
|
Ave neighs/atom = 530.49
|
||||||
|
Ave special neighs/atom = 4
|
||||||
|
Neighbor list builds = 0
|
||||||
|
Dangerous builds = 0
|
||||||
67
examples/eim/log.eim.18Feb13.linux.1
Normal file
67
examples/eim/log.eim.18Feb13.linux.1
Normal file
@ -0,0 +1,67 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# NaCl test problem for embedded atom method (EIM) potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice diamond 5.0
|
||||||
|
Lattice spacing in x,y,z = 5 5 5
|
||||||
|
read_data data.eim
|
||||||
|
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
2000 atoms
|
||||||
|
2000 velocities
|
||||||
|
|
||||||
|
pair_style eim
|
||||||
|
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
thermo_style custom step pe pxx pyy pzz temp
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
velocity all create 1400.0 43454 dist gaussian mom yes
|
||||||
|
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
||||||
|
|
||||||
|
#dump id all atom 100 dump.eim
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3 element Na Cl
|
||||||
|
|
||||||
|
run 500
|
||||||
|
Memory usage per processor = 2.20266 Mbytes
|
||||||
|
Step PotEng Pxx Pyy Pzz Temp
|
||||||
|
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
||||||
|
50 -5773.8661 889.73924 898.43321 703.5365 891.68472
|
||||||
|
100 -5742.8192 866.6183 817.86837 889.72898 838.77403
|
||||||
|
150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672
|
||||||
|
200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705
|
||||||
|
250 -5724.4679 375.50199 546.99196 405.29298 966.14585
|
||||||
|
300 -5718.5442 428.47856 361.93998 752.00729 934.57116
|
||||||
|
350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075
|
||||||
|
400 -5743.6862 173.43552 288.02324 107.96614 840.48912
|
||||||
|
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
|
||||||
|
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
|
||||||
|
Loop time of 5.85191 on 1 procs for 500 steps with 2000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 5.38647 (92.0463)
|
||||||
|
Neigh time (%) = 0.367301 (6.2766)
|
||||||
|
Comm time (%) = 0.0237942 (0.406605)
|
||||||
|
Outpt time (%) = 0.000292301 (0.00499497)
|
||||||
|
Other time (%) = 0.0740573 (1.26552)
|
||||||
|
|
||||||
|
Nlocal: 2000 ave 2000 max 2000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 4194 ave 4194 max 4194 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 99537 ave 99537 max 99537 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 99537
|
||||||
|
Ave neighs/atom = 49.7685
|
||||||
|
Neighbor list builds = 89
|
||||||
|
Dangerous builds = 10
|
||||||
67
examples/eim/log.eim.18Feb13.linux.4
Normal file
67
examples/eim/log.eim.18Feb13.linux.4
Normal file
@ -0,0 +1,67 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# NaCl test problem for embedded atom method (EIM) potential
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
lattice diamond 5.0
|
||||||
|
Lattice spacing in x,y,z = 5 5 5
|
||||||
|
read_data data.eim
|
||||||
|
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
2000 atoms
|
||||||
|
2000 velocities
|
||||||
|
|
||||||
|
pair_style eim
|
||||||
|
pair_coeff * * Na Cl ffield.eim Na Cl
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
thermo_style custom step pe pxx pyy pzz temp
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
velocity all create 1400.0 43454 dist gaussian mom yes
|
||||||
|
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
||||||
|
|
||||||
|
#dump id all atom 100 dump.eim
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3 element Na Cl
|
||||||
|
|
||||||
|
run 500
|
||||||
|
Memory usage per processor = 1.879 Mbytes
|
||||||
|
Step PotEng Pxx Pyy Pzz Temp
|
||||||
|
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
||||||
|
50 -5773.8661 889.73924 898.43321 703.5365 891.68472
|
||||||
|
100 -5742.8192 866.6183 817.86837 889.72898 838.77403
|
||||||
|
150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672
|
||||||
|
200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705
|
||||||
|
250 -5724.4679 375.50199 546.99196 405.29298 966.14585
|
||||||
|
300 -5718.5442 428.47856 361.93998 752.00729 934.57116
|
||||||
|
350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075
|
||||||
|
400 -5743.6862 173.43552 288.02324 107.96614 840.48912
|
||||||
|
450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176
|
||||||
|
500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129
|
||||||
|
Loop time of 1.57123 on 4 procs for 500 steps with 2000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.39484 (88.774)
|
||||||
|
Neigh time (%) = 0.091349 (5.81387)
|
||||||
|
Comm time (%) = 0.0542217 (3.45092)
|
||||||
|
Outpt time (%) = 0.000287533 (0.0182999)
|
||||||
|
Other time (%) = 0.0305272 (1.94289)
|
||||||
|
|
||||||
|
Nlocal: 500 ave 501 max 498 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||||
|
Nghost: 2179.25 ave 2182 max 2175 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||||
|
Neighs: 24884.2 ave 25164 max 24622 min
|
||||||
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 99537
|
||||||
|
Ave neighs/atom = 49.7685
|
||||||
|
Neighbor list builds = 89
|
||||||
|
Dangerous builds = 10
|
||||||
157
examples/ellipse/log.ellipse.gayberne.18Feb13.linux.1
Normal file
157
examples/ellipse/log.ellipse.gayberne.18Feb13.linux.1
Normal file
@ -0,0 +1,157 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# GayBerne ellipsoids in LJ background fluid
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style ellipsoid
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
lattice sq 0.02
|
||||||
|
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||||
|
region box block 0 20 0 20 -0.5 0.5
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 400 atoms
|
||||||
|
|
||||||
|
set group all type/fraction 2 0.1 95392
|
||||||
|
45 settings made for type/fraction
|
||||||
|
set type 1 mass 1.0
|
||||||
|
355 settings made for mass
|
||||||
|
set type 2 mass 1.5
|
||||||
|
45 settings made for mass
|
||||||
|
set type 1 shape 1 1 1
|
||||||
|
355 settings made for shape
|
||||||
|
set type 2 shape 3 1 1
|
||||||
|
45 settings made for shape
|
||||||
|
set group all quat/random 18238
|
||||||
|
400 settings made for quat/random
|
||||||
|
|
||||||
|
compute rot all temp/asphere
|
||||||
|
group spheroid type 1
|
||||||
|
355 atoms in group spheroid
|
||||||
|
variable dof equal count(spheroid)+2
|
||||||
|
compute_modify rot extra ${dof}
|
||||||
|
compute_modify rot extra 357
|
||||||
|
|
||||||
|
velocity all create 2.4 87287 loop geom
|
||||||
|
|
||||||
|
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||||
|
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||||
|
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||||
|
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||||
|
|
||||||
|
neighbor 0.8 bin
|
||||||
|
|
||||||
|
thermo_style custom step c_rot epair etotal press vol
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
timestep 0.002
|
||||||
|
|
||||||
|
compute q all property/atom quatw quati quatj quatk
|
||||||
|
|
||||||
|
dump 1 all custom 100 dump.ellipse.gayberne id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
|
||||||
|
#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0
|
||||||
|
|
||||||
|
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
compute_modify 1_temp extra ${dof}
|
||||||
|
compute_modify 1_temp extra 357
|
||||||
|
|
||||||
|
# equilibrate to shrink box around dilute system
|
||||||
|
|
||||||
|
run 2000
|
||||||
|
Memory usage per processor = 3.89604 Mbytes
|
||||||
|
Step rot E_pair TotEng Press Volume
|
||||||
|
0 2.2718861 0 2.394 0.04788 20000
|
||||||
|
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
||||||
|
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
||||||
|
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
||||||
|
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
|
||||||
|
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
|
||||||
|
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
|
||||||
|
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
|
||||||
|
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
|
||||||
|
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
|
||||||
|
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
|
||||||
|
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
|
||||||
|
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
|
||||||
|
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
|
||||||
|
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
|
||||||
|
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
|
||||||
|
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
|
||||||
|
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
|
||||||
|
1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817
|
||||||
|
1900 1.8977855 -3.1905908 -1.2727444 0.7315737 1191.4876
|
||||||
|
2000 2.0794708 -3.253147 -1.2230906 0.49491309 1187.4615
|
||||||
|
Loop time of 0.744347 on 1 procs for 2000 steps with 400 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.504503 (67.778)
|
||||||
|
Neigh time (%) = 0.0123847 (1.66383)
|
||||||
|
Comm time (%) = 0.0140009 (1.88096)
|
||||||
|
Outpt time (%) = 0.0178459 (2.39752)
|
||||||
|
Other time (%) = 0.195612 (26.2797)
|
||||||
|
|
||||||
|
Nlocal: 400 ave 400 max 400 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 232 ave 232 max 232 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 2868 ave 2868 max 2868 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 2868
|
||||||
|
Ave neighs/atom = 7.17
|
||||||
|
Neighbor list builds = 138
|
||||||
|
Dangerous builds = 80
|
||||||
|
|
||||||
|
# run dynamics on dense system
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all nve/asphere
|
||||||
|
|
||||||
|
run 2000
|
||||||
|
Memory usage per processor = 3.90619 Mbytes
|
||||||
|
Step rot E_pair TotEng Press Volume
|
||||||
|
2000 2.0794708 -3.253147 -1.2230906 0.49491309 1187.4615
|
||||||
|
2100 2.0350673 -3.2084761 -1.1823685 0.33981994 1187.4615
|
||||||
|
2200 1.9674878 -3.1385619 -1.1467435 1.1720132 1187.4615
|
||||||
|
2300 2.0160349 -3.191283 -1.1652127 0.98222377 1187.4615
|
||||||
|
2400 2.1323062 -3.3152814 -1.1669961 0.76099841 1187.4615
|
||||||
|
2500 2.0866909 -3.2692047 -1.1766063 0.67971438 1187.4615
|
||||||
|
2600 2.0982853 -3.2774461 -1.1869918 0.9045362 1187.4615
|
||||||
|
2700 2.0482743 -3.2229418 -1.1928883 0.69426343 1187.4615
|
||||||
|
2800 1.9676269 -3.1400321 -1.1685787 0.7578428 1187.4615
|
||||||
|
2900 2.0421127 -3.2182014 -1.1866875 0.79386471 1187.4615
|
||||||
|
3000 2.1074286 -3.2870176 -1.2012732 0.18871121 1187.4615
|
||||||
|
3100 2.0466481 -3.2227223 -1.1821678 0.70482646 1187.4615
|
||||||
|
3200 2.1159694 -3.2976371 -1.1588561 0.52105755 1187.4615
|
||||||
|
3300 2.150544 -3.3366154 -1.179448 0.45837229 1187.4615
|
||||||
|
3400 2.1035378 -3.2868896 -1.1614884 0.72339226 1187.4615
|
||||||
|
3500 2.0665964 -3.2481259 -1.1351878 0.77887358 1187.4615
|
||||||
|
3600 2.0079794 -3.183204 -1.1647668 0.49419048 1187.4615
|
||||||
|
3700 2.0028597 -3.1740178 -1.1738107 0.38011763 1187.4615
|
||||||
|
3800 1.9501131 -3.1191211 -1.1785414 0.77609881 1187.4615
|
||||||
|
3900 2.0648034 -3.2412864 -1.1750708 0.55412858 1187.4615
|
||||||
|
4000 2.0161932 -3.1865719 -1.1939133 0.6656145 1187.4615
|
||||||
|
Loop time of 0.780147 on 1 procs for 2000 steps with 400 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.621619 (79.6797)
|
||||||
|
Neigh time (%) = 0.00568986 (0.729332)
|
||||||
|
Comm time (%) = 0.0143819 (1.84348)
|
||||||
|
Outpt time (%) = 0.0179212 (2.29716)
|
||||||
|
Other time (%) = 0.120535 (15.4503)
|
||||||
|
|
||||||
|
Nlocal: 400 ave 400 max 400 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 220 ave 220 max 220 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 2901 ave 2901 max 2901 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 2901
|
||||||
|
Ave neighs/atom = 7.2525
|
||||||
|
Neighbor list builds = 47
|
||||||
|
Dangerous builds = 0
|
||||||
157
examples/ellipse/log.ellipse.gayberne.18Feb13.linux.4
Normal file
157
examples/ellipse/log.ellipse.gayberne.18Feb13.linux.4
Normal file
@ -0,0 +1,157 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# GayBerne ellipsoids in LJ background fluid
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style ellipsoid
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
lattice sq 0.02
|
||||||
|
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||||
|
region box block 0 20 0 20 -0.5 0.5
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 400 atoms
|
||||||
|
|
||||||
|
set group all type/fraction 2 0.1 95392
|
||||||
|
45 settings made for type/fraction
|
||||||
|
set type 1 mass 1.0
|
||||||
|
355 settings made for mass
|
||||||
|
set type 2 mass 1.5
|
||||||
|
45 settings made for mass
|
||||||
|
set type 1 shape 1 1 1
|
||||||
|
355 settings made for shape
|
||||||
|
set type 2 shape 3 1 1
|
||||||
|
45 settings made for shape
|
||||||
|
set group all quat/random 18238
|
||||||
|
400 settings made for quat/random
|
||||||
|
|
||||||
|
compute rot all temp/asphere
|
||||||
|
group spheroid type 1
|
||||||
|
355 atoms in group spheroid
|
||||||
|
variable dof equal count(spheroid)+2
|
||||||
|
compute_modify rot extra ${dof}
|
||||||
|
compute_modify rot extra 357
|
||||||
|
|
||||||
|
velocity all create 2.4 87287 loop geom
|
||||||
|
|
||||||
|
pair_style gayberne 1.0 3.0 1.0 4.0
|
||||||
|
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
||||||
|
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
||||||
|
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
||||||
|
|
||||||
|
neighbor 0.8 bin
|
||||||
|
|
||||||
|
thermo_style custom step c_rot epair etotal press vol
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
timestep 0.002
|
||||||
|
|
||||||
|
compute q all property/atom quatw quati quatj quatk
|
||||||
|
|
||||||
|
dump 1 all custom 100 dump.ellipse.gayberne id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
|
||||||
|
#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0
|
||||||
|
|
||||||
|
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
compute_modify 1_temp extra ${dof}
|
||||||
|
compute_modify 1_temp extra 357
|
||||||
|
|
||||||
|
# equilibrate to shrink box around dilute system
|
||||||
|
|
||||||
|
run 2000
|
||||||
|
Memory usage per processor = 3.8645 Mbytes
|
||||||
|
Step rot E_pair TotEng Press Volume
|
||||||
|
0 2.2718861 0 2.394 0.04788 20000
|
||||||
|
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
||||||
|
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
||||||
|
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
||||||
|
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
|
||||||
|
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
|
||||||
|
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
|
||||||
|
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
|
||||||
|
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
|
||||||
|
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
|
||||||
|
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
|
||||||
|
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
|
||||||
|
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
|
||||||
|
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
|
||||||
|
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
|
||||||
|
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
|
||||||
|
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
|
||||||
|
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
|
||||||
|
1800 2.1014782 -3.1254259 -1.0248797 0.9525477 1162.1817
|
||||||
|
1900 1.8977855 -3.1905908 -1.2727444 0.7315737 1191.4876
|
||||||
|
2000 2.0794708 -3.2531471 -1.2230906 0.49491309 1187.4615
|
||||||
|
Loop time of 0.266395 on 4 procs for 2000 steps with 400 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.128512 (48.2411)
|
||||||
|
Neigh time (%) = 0.00328618 (1.23358)
|
||||||
|
Comm time (%) = 0.043604 (16.3682)
|
||||||
|
Outpt time (%) = 0.0182753 (6.86024)
|
||||||
|
Other time (%) = 0.0727174 (27.2969)
|
||||||
|
|
||||||
|
Nlocal: 100 ave 113 max 79 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||||
|
Nghost: 139.75 ave 151 max 132 min
|
||||||
|
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||||
|
Neighs: 717 ave 880 max 487 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 2868
|
||||||
|
Ave neighs/atom = 7.17
|
||||||
|
Neighbor list builds = 138
|
||||||
|
Dangerous builds = 80
|
||||||
|
|
||||||
|
# run dynamics on dense system
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all nve/asphere
|
||||||
|
|
||||||
|
run 2000
|
||||||
|
Memory usage per processor = 3.8665 Mbytes
|
||||||
|
Step rot E_pair TotEng Press Volume
|
||||||
|
2000 2.0794708 -3.2531471 -1.2230906 0.49491309 1187.4615
|
||||||
|
2100 2.0350673 -3.2084761 -1.1823685 0.33981993 1187.4615
|
||||||
|
2200 1.9674878 -3.1385619 -1.1467435 1.1720132 1187.4615
|
||||||
|
2300 2.0160349 -3.191283 -1.1652127 0.98222388 1187.4615
|
||||||
|
2400 2.1323062 -3.3152814 -1.1669961 0.76099822 1187.4615
|
||||||
|
2500 2.0866909 -3.2692048 -1.1766063 0.67971376 1187.4615
|
||||||
|
2600 2.098286 -3.2774469 -1.1869922 0.90453433 1187.4615
|
||||||
|
2700 2.0482737 -3.2229412 -1.1928882 0.69426669 1187.4615
|
||||||
|
2800 1.9676254 -3.1400305 -1.1685788 0.75785389 1187.4615
|
||||||
|
2900 2.0421207 -3.2182098 -1.1866861 0.79382733 1187.4615
|
||||||
|
3000 2.1074356 -3.2870234 -1.2012809 0.18867661 1187.4615
|
||||||
|
3100 2.0466079 -3.2226774 -1.1821925 0.7048821 1187.4615
|
||||||
|
3200 2.1158976 -3.2976855 -1.1589624 0.5209376 1187.4615
|
||||||
|
3300 2.1508115 -3.3368934 -1.1793489 0.45871464 1187.4615
|
||||||
|
3400 2.1046063 -3.2881336 -1.1615171 0.71895972 1187.4615
|
||||||
|
3500 2.066052 -3.2475413 -1.1359344 0.77760912 1187.4615
|
||||||
|
3600 2.0042504 -3.1791312 -1.1647191 0.50555439 1187.4615
|
||||||
|
3700 1.9888544 -3.1596354 -1.1679759 0.4059197 1187.4615
|
||||||
|
3800 1.9919683 -3.1636959 -1.1860197 0.70259722 1187.4615
|
||||||
|
3900 2.056542 -3.2325648 -1.1700712 0.43059703 1187.4615
|
||||||
|
4000 1.9958145 -3.1666798 -1.2556316 0.87469089 1187.4615
|
||||||
|
Loop time of 0.286178 on 4 procs for 2000 steps with 400 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.157163 (54.9177)
|
||||||
|
Neigh time (%) = 0.00151408 (0.529068)
|
||||||
|
Comm time (%) = 0.0698599 (24.4113)
|
||||||
|
Outpt time (%) = 0.0182382 (6.37301)
|
||||||
|
Other time (%) = 0.0394036 (13.7689)
|
||||||
|
|
||||||
|
Nlocal: 100 ave 118 max 69 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||||
|
Nghost: 139 ave 156 max 130 min
|
||||||
|
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||||
|
Neighs: 729.75 ave 951 max 409 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 2919
|
||||||
|
Ave neighs/atom = 7.2975
|
||||||
|
Neighbor list builds = 47
|
||||||
|
Dangerous builds = 0
|
||||||
157
examples/ellipse/log.ellipse.resquared.18Feb13.linux.1
Normal file
157
examples/ellipse/log.ellipse.resquared.18Feb13.linux.1
Normal file
@ -0,0 +1,157 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# RESquared ellipsoids in LJ background fluid
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style ellipsoid
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
lattice sq 0.02
|
||||||
|
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||||
|
region box block 0 20 0 20 -0.5 0.5
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 400 atoms
|
||||||
|
|
||||||
|
set group all type/fraction 2 0.1 95392
|
||||||
|
45 settings made for type/fraction
|
||||||
|
set type 1 mass 1.0
|
||||||
|
355 settings made for mass
|
||||||
|
set type 2 mass 1.5
|
||||||
|
45 settings made for mass
|
||||||
|
set type 1 shape 1 1 1
|
||||||
|
355 settings made for shape
|
||||||
|
set type 2 shape 3 1 1
|
||||||
|
45 settings made for shape
|
||||||
|
set group all quat/random 18238
|
||||||
|
400 settings made for quat/random
|
||||||
|
|
||||||
|
compute rot all temp/asphere
|
||||||
|
group spheroid type 1
|
||||||
|
355 atoms in group spheroid
|
||||||
|
variable dof equal count(spheroid)+2
|
||||||
|
compute_modify rot extra ${dof}
|
||||||
|
compute_modify rot extra 357
|
||||||
|
|
||||||
|
velocity all create 2.4 87287 loop geom
|
||||||
|
|
||||||
|
pair_style resquared 4.0
|
||||||
|
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
||||||
|
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
||||||
|
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
||||||
|
|
||||||
|
neighbor 0.8 bin
|
||||||
|
|
||||||
|
thermo_style custom step c_rot epair etotal press vol
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
timestep 0.002
|
||||||
|
|
||||||
|
compute q all property/atom quatw quati quatj quatk
|
||||||
|
|
||||||
|
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
|
||||||
|
#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0
|
||||||
|
|
||||||
|
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
compute_modify 1_temp extra ${dof}
|
||||||
|
compute_modify 1_temp extra 357
|
||||||
|
|
||||||
|
# equilibrate to shrink box around dilute system
|
||||||
|
|
||||||
|
run 2000
|
||||||
|
Memory usage per processor = 3.41081 Mbytes
|
||||||
|
Step rot E_pair TotEng Press Volume
|
||||||
|
0 2.2718861 0 2.394 0.04788 20000
|
||||||
|
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
||||||
|
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
||||||
|
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
||||||
|
400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
|
||||||
|
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
|
||||||
|
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
|
||||||
|
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
|
||||||
|
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
|
||||||
|
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
|
||||||
|
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
|
||||||
|
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
|
||||||
|
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
|
||||||
|
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
|
||||||
|
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
|
||||||
|
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
|
||||||
|
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
|
||||||
|
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
|
||||||
|
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
|
||||||
|
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
|
||||||
|
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
||||||
|
Loop time of 1.41227 on 1 procs for 2000 steps with 400 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.19129 (84.3528)
|
||||||
|
Neigh time (%) = 0.011889 (0.841838)
|
||||||
|
Comm time (%) = 0.00994301 (0.704047)
|
||||||
|
Outpt time (%) = 0.000351429 (0.0248841)
|
||||||
|
Other time (%) = 0.198796 (14.0764)
|
||||||
|
|
||||||
|
Nlocal: 400 ave 400 max 400 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 207 ave 207 max 207 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 1886 ave 1886 max 1886 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1886
|
||||||
|
Ave neighs/atom = 4.715
|
||||||
|
Neighbor list builds = 179
|
||||||
|
Dangerous builds = 148
|
||||||
|
|
||||||
|
# run dynamics on dense system
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all nve/asphere
|
||||||
|
|
||||||
|
run 2000
|
||||||
|
Memory usage per processor = 3.41283 Mbytes
|
||||||
|
Step rot E_pair TotEng Press Volume
|
||||||
|
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
||||||
|
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
|
||||||
|
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
|
||||||
|
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
|
||||||
|
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
|
||||||
|
2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242
|
||||||
|
2600 1.9450942 0.15744768 2.0838764 1.2106282 1657.9242
|
||||||
|
2700 1.9229729 0.18066635 2.1170011 1.3384024 1657.9242
|
||||||
|
2800 1.9512215 0.15099705 2.0988077 1.2134331 1657.9242
|
||||||
|
2900 1.9211263 0.18279158 2.0994515 1.3620719 1657.9242
|
||||||
|
3000 1.9067872 0.19775144 2.0931298 1.4157496 1657.9242
|
||||||
|
3100 1.9114595 0.19296361 2.1126574 1.4113475 1657.9242
|
||||||
|
3200 1.9427389 0.15998511 2.0865325 1.3075162 1657.9242
|
||||||
|
3300 1.9111626 0.19317346 2.1216597 1.430974 1657.9242
|
||||||
|
3400 1.9538368 0.14833057 2.1210144 1.2276261 1657.9242
|
||||||
|
3500 1.9244329 0.17929291 2.0825169 1.3186835 1657.9242
|
||||||
|
3600 1.9511869 0.15107062 2.1197982 1.2271623 1657.9242
|
||||||
|
3700 1.9369647 0.16601964 2.0970193 1.2813174 1657.9242
|
||||||
|
3800 1.9418163 0.16093067 2.1231369 1.2354415 1657.9242
|
||||||
|
3900 1.9450511 0.15759761 2.1394612 1.2392 1657.9242
|
||||||
|
4000 1.9350034 0.1681995 2.1142685 1.2676915 1657.9242
|
||||||
|
Loop time of 2.40524 on 1 procs for 2000 steps with 400 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 2.26117 (94.0102)
|
||||||
|
Neigh time (%) = 0.00471711 (0.196118)
|
||||||
|
Comm time (%) = 0.0132644 (0.551481)
|
||||||
|
Outpt time (%) = 0.000371456 (0.0154436)
|
||||||
|
Other time (%) = 0.125716 (5.22677)
|
||||||
|
|
||||||
|
Nlocal: 400 ave 400 max 400 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 209 ave 209 max 209 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 1903 ave 1903 max 1903 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1903
|
||||||
|
Ave neighs/atom = 4.7575
|
||||||
|
Neighbor list builds = 49
|
||||||
|
Dangerous builds = 0
|
||||||
157
examples/ellipse/log.ellipse.resquared.18Feb13.linux.4
Normal file
157
examples/ellipse/log.ellipse.resquared.18Feb13.linux.4
Normal file
@ -0,0 +1,157 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# RESquared ellipsoids in LJ background fluid
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style ellipsoid
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
lattice sq 0.02
|
||||||
|
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
||||||
|
region box block 0 20 0 20 -0.5 0.5
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 400 atoms
|
||||||
|
|
||||||
|
set group all type/fraction 2 0.1 95392
|
||||||
|
45 settings made for type/fraction
|
||||||
|
set type 1 mass 1.0
|
||||||
|
355 settings made for mass
|
||||||
|
set type 2 mass 1.5
|
||||||
|
45 settings made for mass
|
||||||
|
set type 1 shape 1 1 1
|
||||||
|
355 settings made for shape
|
||||||
|
set type 2 shape 3 1 1
|
||||||
|
45 settings made for shape
|
||||||
|
set group all quat/random 18238
|
||||||
|
400 settings made for quat/random
|
||||||
|
|
||||||
|
compute rot all temp/asphere
|
||||||
|
group spheroid type 1
|
||||||
|
355 atoms in group spheroid
|
||||||
|
variable dof equal count(spheroid)+2
|
||||||
|
compute_modify rot extra ${dof}
|
||||||
|
compute_modify rot extra 357
|
||||||
|
|
||||||
|
velocity all create 2.4 87287 loop geom
|
||||||
|
|
||||||
|
pair_style resquared 4.0
|
||||||
|
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
||||||
|
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
||||||
|
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
||||||
|
|
||||||
|
neighbor 0.8 bin
|
||||||
|
|
||||||
|
thermo_style custom step c_rot epair etotal press vol
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
timestep 0.002
|
||||||
|
|
||||||
|
compute q all property/atom quatw quati quatj quatk
|
||||||
|
|
||||||
|
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5
|
||||||
|
#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0
|
||||||
|
|
||||||
|
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
compute_modify 1_temp extra ${dof}
|
||||||
|
compute_modify 1_temp extra 357
|
||||||
|
|
||||||
|
# equilibrate to shrink box around dilute system
|
||||||
|
|
||||||
|
run 2000
|
||||||
|
Memory usage per processor = 3.39987 Mbytes
|
||||||
|
Step rot E_pair TotEng Press Volume
|
||||||
|
0 2.2718861 0 2.394 0.04788 20000
|
||||||
|
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
||||||
|
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
||||||
|
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
||||||
|
400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
|
||||||
|
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
|
||||||
|
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
|
||||||
|
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
|
||||||
|
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
|
||||||
|
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
|
||||||
|
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
|
||||||
|
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
|
||||||
|
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
|
||||||
|
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
|
||||||
|
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
|
||||||
|
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
|
||||||
|
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
|
||||||
|
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
|
||||||
|
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
|
||||||
|
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
|
||||||
|
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
||||||
|
Loop time of 0.434882 on 4 procs for 2000 steps with 400 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.304381 (69.9918)
|
||||||
|
Neigh time (%) = 0.00315994 (0.726621)
|
||||||
|
Comm time (%) = 0.0521417 (11.9899)
|
||||||
|
Outpt time (%) = 0.000434577 (0.09993)
|
||||||
|
Other time (%) = 0.0747641 (17.1918)
|
||||||
|
|
||||||
|
Nlocal: 100 ave 109 max 96 min
|
||||||
|
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||||
|
Nghost: 116 ave 120 max 109 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||||
|
Neighs: 471.5 ave 499 max 455 min
|
||||||
|
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 1886
|
||||||
|
Ave neighs/atom = 4.715
|
||||||
|
Neighbor list builds = 179
|
||||||
|
Dangerous builds = 148
|
||||||
|
|
||||||
|
# run dynamics on dense system
|
||||||
|
|
||||||
|
unfix 1
|
||||||
|
fix 1 all nve/asphere
|
||||||
|
|
||||||
|
run 2000
|
||||||
|
Memory usage per processor = 3.40071 Mbytes
|
||||||
|
Step rot E_pair TotEng Press Volume
|
||||||
|
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
||||||
|
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
|
||||||
|
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
|
||||||
|
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
|
||||||
|
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
|
||||||
|
2500 1.8892245 0.21635014 2.1016576 1.5081781 1657.9242
|
||||||
|
2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242
|
||||||
|
2700 1.9229729 0.18066636 2.1170012 1.3384025 1657.9242
|
||||||
|
2800 1.9512215 0.15099706 2.0988077 1.2134331 1657.9242
|
||||||
|
2900 1.9211263 0.18279161 2.0994515 1.362072 1657.9242
|
||||||
|
3000 1.9067874 0.19775131 2.0931298 1.415749 1657.9242
|
||||||
|
3100 1.9114597 0.1929634 2.1126573 1.4113467 1657.9242
|
||||||
|
3200 1.9427391 0.15998497 2.0865325 1.3075156 1657.9242
|
||||||
|
3300 1.9111628 0.19317321 2.1216596 1.4309722 1657.9242
|
||||||
|
3400 1.9538367 0.14833072 2.1210148 1.2276275 1657.9242
|
||||||
|
3500 1.9244321 0.17929374 2.0825174 1.3186878 1657.9242
|
||||||
|
3600 1.9511866 0.15107093 2.1197989 1.2271649 1657.9242
|
||||||
|
3700 1.9369592 0.16602536 2.0970215 1.2813456 1657.9242
|
||||||
|
3800 1.9418194 0.16092741 2.1231381 1.2354327 1657.9242
|
||||||
|
3900 1.9450474 0.15760145 2.1394611 1.2392217 1657.9242
|
||||||
|
4000 1.9350001 0.16820285 2.114271 1.2677094 1657.9242
|
||||||
|
Loop time of 0.696722 on 4 procs for 2000 steps with 400 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.574434 (82.448)
|
||||||
|
Neigh time (%) = 0.00124782 (0.179099)
|
||||||
|
Comm time (%) = 0.0821022 (11.7841)
|
||||||
|
Outpt time (%) = 0.000450253 (0.0646245)
|
||||||
|
Other time (%) = 0.0384886 (5.52423)
|
||||||
|
|
||||||
|
Nlocal: 100 ave 107 max 97 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 117.5 ave 121 max 115 min
|
||||||
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||||
|
Neighs: 475.75 ave 511 max 446 min
|
||||||
|
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 1903
|
||||||
|
Ave neighs/atom = 4.7575
|
||||||
|
Neighbor list builds = 49
|
||||||
|
Dangerous builds = 0
|
||||||
127
examples/flow/log.flow.couette.18Feb13.linux.1
Normal file
127
examples/flow/log.flow.couette.18Feb13.linux.1
Normal file
@ -0,0 +1,127 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2-d LJ flow simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.7
|
||||||
|
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||||
|
region box block 0 20 0 10 -0.25 0.25
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 420 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 1.12246
|
||||||
|
pair_coeff * * 1.0 1.0 1.12246
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
60 atoms in group lower
|
||||||
|
region 2 block INF INF 8.75 INF INF INF
|
||||||
|
group upper region 2
|
||||||
|
60 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
120 atoms in group boundary
|
||||||
|
group flow subtract all boundary
|
||||||
|
300 atoms in group flow
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
60 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
60 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute mobile flow temp
|
||||||
|
velocity flow create 1.0 482748 temp mobile
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||||
|
fix_modify 2 temp mobile
|
||||||
|
|
||||||
|
# Couette flow
|
||||||
|
|
||||||
|
velocity lower set 0.0 0.0 0.0
|
||||||
|
velocity upper set 3.0 0.0 0.0
|
||||||
|
fix 3 boundary setforce 0.0 0.0 0.0
|
||||||
|
fix 4 all enforce2d
|
||||||
|
|
||||||
|
# Poiseuille flow
|
||||||
|
|
||||||
|
#velocity boundary set 0.0 0.0 0.0
|
||||||
|
#fix 3 lower setforce 0.0 0.0 0.0
|
||||||
|
#fix 4 upper setforce 0.0 NULL 0.0
|
||||||
|
#fix 5 upper aveforce 0.0 -1.0 0.0
|
||||||
|
#fix 6 flow addforce 0.5 0.0 0.0
|
||||||
|
#fix 7 all enforce2d
|
||||||
|
|
||||||
|
# Run
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
thermo 500
|
||||||
|
thermo_modify temp mobile
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.flow
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 2.06376 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 1 0 0 0.71190476 0.52314537 571.54286
|
||||||
|
500 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286
|
||||||
|
1000 1 -0.42965445 0 0.28225032 2.9612165 571.54286
|
||||||
|
1500 1.0739874 -0.41189772 0 0.35267901 2.5621951 571.54286
|
||||||
|
2000 1 -0.40814276 0 0.303762 2.9229578 571.54286
|
||||||
|
2500 1.193111 -0.38495952 0 0.46442186 2.8338993 571.54286
|
||||||
|
3000 1 -0.45584623 0 0.25605853 2.6569248 571.54286
|
||||||
|
3500 0.98858828 -0.44619629 0 0.25758441 2.6526913 571.54286
|
||||||
|
4000 1 -0.43273535 0 0.27916941 2.4570212 571.54286
|
||||||
|
4500 1.0805289 -0.34947719 0 0.41975647 2.5797635 571.54286
|
||||||
|
5000 1 -0.44623035 0 0.26567441 2.3488673 571.54286
|
||||||
|
5500 1.0821688 -0.41710054 0 0.35330058 2.6341553 571.54286
|
||||||
|
6000 1 -0.435398 0 0.27650676 2.496566 571.54286
|
||||||
|
6500 1.0788214 -0.46009514 0 0.30792295 2.3714035 571.54286
|
||||||
|
7000 1 -0.46345696 0 0.2484478 2.5780441 571.54286
|
||||||
|
7500 1.0331063 -0.436765 0 0.29870828 2.2415868 571.54286
|
||||||
|
8000 1 -0.42418776 0 0.287717 2.3469791 571.54286
|
||||||
|
8500 1.0898295 -0.42615905 0 0.3496958 2.6162262 571.54286
|
||||||
|
9000 1 -0.42341477 0 0.28849 2.5134824 571.54286
|
||||||
|
9500 1.0851884 -0.4442208 0 0.32833001 2.4872143 571.54286
|
||||||
|
10000 1 -0.39800556 0 0.3138992 2.5008138 571.54286
|
||||||
|
Loop time of 0.284207 on 1 procs for 10000 steps with 420 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.126346 (44.4557)
|
||||||
|
Neigh time (%) = 0.0494514 (17.3998)
|
||||||
|
Comm time (%) = 0.00911665 (3.20775)
|
||||||
|
Outpt time (%) = 0.000174761 (0.0614907)
|
||||||
|
Other time (%) = 0.099118 (34.8753)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 48 ave 48 max 48 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 943 ave 943 max 943 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 943
|
||||||
|
Ave neighs/atom = 2.24524
|
||||||
|
Neighbor list builds = 983
|
||||||
|
Dangerous builds = 0
|
||||||
127
examples/flow/log.flow.couette.18Feb13.linux.4
Normal file
127
examples/flow/log.flow.couette.18Feb13.linux.4
Normal file
@ -0,0 +1,127 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2-d LJ flow simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.7
|
||||||
|
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||||
|
region box block 0 20 0 10 -0.25 0.25
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 420 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 1.12246
|
||||||
|
pair_coeff * * 1.0 1.0 1.12246
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
60 atoms in group lower
|
||||||
|
region 2 block INF INF 8.75 INF INF INF
|
||||||
|
group upper region 2
|
||||||
|
60 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
120 atoms in group boundary
|
||||||
|
group flow subtract all boundary
|
||||||
|
300 atoms in group flow
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
60 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
60 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute mobile flow temp
|
||||||
|
velocity flow create 1.0 482748 temp mobile
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||||
|
fix_modify 2 temp mobile
|
||||||
|
|
||||||
|
# Couette flow
|
||||||
|
|
||||||
|
velocity lower set 0.0 0.0 0.0
|
||||||
|
velocity upper set 3.0 0.0 0.0
|
||||||
|
fix 3 boundary setforce 0.0 0.0 0.0
|
||||||
|
fix 4 all enforce2d
|
||||||
|
|
||||||
|
# Poiseuille flow
|
||||||
|
|
||||||
|
#velocity boundary set 0.0 0.0 0.0
|
||||||
|
#fix 3 lower setforce 0.0 0.0 0.0
|
||||||
|
#fix 4 upper setforce 0.0 NULL 0.0
|
||||||
|
#fix 5 upper aveforce 0.0 -1.0 0.0
|
||||||
|
#fix 6 flow addforce 0.5 0.0 0.0
|
||||||
|
#fix 7 all enforce2d
|
||||||
|
|
||||||
|
# Run
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
thermo 500
|
||||||
|
thermo_modify temp mobile
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.flow
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 2.06627 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 1 0 0 0.71190476 0.52314537 571.54286
|
||||||
|
500 1.0951876 -0.33403931 0 0.44562996 3.2502319 571.54286
|
||||||
|
1000 1 -0.3731019 0 0.33880286 2.8561715 571.54286
|
||||||
|
1500 1.0366879 -0.36031105 0 0.37771198 3.0196355 571.54286
|
||||||
|
2000 1 -0.41052955 0 0.30137522 2.865194 571.54286
|
||||||
|
2500 1.1228407 -0.37042187 0 0.4289338 2.9445246 571.54286
|
||||||
|
3000 1 -0.38445444 0 0.32745032 2.5935182 571.54286
|
||||||
|
3500 0.9837004 -0.45271556 0 0.24758544 2.7982195 571.54286
|
||||||
|
4000 1 -0.39733214 0 0.31457262 2.5610834 571.54286
|
||||||
|
4500 1.1185501 -0.40471335 0 0.39158777 2.4136693 571.54286
|
||||||
|
5000 1 -0.41474863 0 0.29715613 2.5475686 571.54286
|
||||||
|
5500 1.0417966 -0.3742507 0 0.36740927 2.4667154 571.54286
|
||||||
|
6000 1 -0.45012825 0 0.26177652 2.569894 571.54286
|
||||||
|
6500 1.1544519 -0.3964682 0 0.42539161 2.5635202 571.54286
|
||||||
|
7000 1 -0.44665963 0 0.26524513 2.4335307 571.54286
|
||||||
|
7500 0.97729968 -0.47377977 0 0.22196453 2.7482936 571.54286
|
||||||
|
8000 1 -0.42864525 0 0.28325951 2.3927949 571.54286
|
||||||
|
8500 1.0967901 -0.40513897 0 0.37567113 2.612602 571.54286
|
||||||
|
9000 1 -0.3847711 0 0.32713366 2.6900106 571.54286
|
||||||
|
9500 1.0085423 -0.4393538 0 0.27863229 2.4411599 571.54286
|
||||||
|
10000 1 -0.44847346 0 0.26343131 2.4997148 571.54286
|
||||||
|
Loop time of 0.160618 on 4 procs for 10000 steps with 420 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.032594 (20.2929)
|
||||||
|
Neigh time (%) = 0.0132387 (8.24237)
|
||||||
|
Comm time (%) = 0.070047 (43.6109)
|
||||||
|
Outpt time (%) = 0.00035125 (0.218687)
|
||||||
|
Other time (%) = 0.044387 (27.6351)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 115 max 94 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 40.25 ave 43 max 39 min
|
||||||
|
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||||
|
Neighs: 235.75 ave 297 max 170 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 943
|
||||||
|
Ave neighs/atom = 2.24524
|
||||||
|
Neighbor list builds = 965
|
||||||
|
Dangerous builds = 0
|
||||||
127
examples/flow/log.flow.pois.18Feb13.linux.1
Normal file
127
examples/flow/log.flow.pois.18Feb13.linux.1
Normal file
@ -0,0 +1,127 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2-d LJ flow simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.7
|
||||||
|
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||||
|
region box block 0 20 0 10 -0.25 0.25
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 420 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 1.12246
|
||||||
|
pair_coeff * * 1.0 1.0 1.12246
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
60 atoms in group lower
|
||||||
|
region 2 block INF INF 8.75 INF INF INF
|
||||||
|
group upper region 2
|
||||||
|
60 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
120 atoms in group boundary
|
||||||
|
group flow subtract all boundary
|
||||||
|
300 atoms in group flow
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
60 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
60 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute mobile flow temp
|
||||||
|
velocity flow create 1.0 482748 temp mobile
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||||
|
fix_modify 2 temp mobile
|
||||||
|
|
||||||
|
# Couette flow
|
||||||
|
|
||||||
|
#velocity lower set 0.0 0.0 0.0
|
||||||
|
#velocity upper set 3.0 0.0 0.0
|
||||||
|
#fix 3 boundary setforce 0.0 0.0 0.0
|
||||||
|
#fix 4 all enforce2d
|
||||||
|
|
||||||
|
# Poiseuille flow
|
||||||
|
|
||||||
|
velocity boundary set 0.0 0.0 0.0
|
||||||
|
fix 3 lower setforce 0.0 0.0 0.0
|
||||||
|
fix 4 upper setforce 0.0 NULL 0.0
|
||||||
|
fix 5 upper aveforce 0.0 -1.0 0.0
|
||||||
|
fix 6 flow addforce 0.5 0.0 0.0
|
||||||
|
fix 7 all enforce2d
|
||||||
|
|
||||||
|
# Run
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
thermo 500
|
||||||
|
thermo_modify temp mobile
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.flow
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 2.06376 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 1 0 0 0.71190476 0.52314537 571.54286
|
||||||
|
500 1.0990751 -0.36396768 0 0.41846911 2.522517 575.55806
|
||||||
|
1000 1 -0.34609791 0 0.36580685 1.9736175 584.67179
|
||||||
|
1500 1.2112861 -0.39062708 0 0.47169327 1.521881 587.24778
|
||||||
|
2000 1 -0.39956949 0 0.31233527 1.2496669 583.00676
|
||||||
|
2500 1.2236323 -0.40128446 0 0.46982521 1.4276891 570.03729
|
||||||
|
3000 1 -0.48849341 0 0.22341135 1.5091366 553.64637
|
||||||
|
3500 1.2404531 -0.63017461 0 0.25290984 1.7681313 535.22607
|
||||||
|
4000 1 -0.71551407 0 -0.003609313 2.2075137 516.73151
|
||||||
|
4500 1.2253143 -0.76279415 0 0.10951296 2.6154841 503.20466
|
||||||
|
5000 1 -0.79031519 0 -0.078410425 3.0914492 499.10917
|
||||||
|
5500 1.2025432 -0.74031121 0 0.115785 2.5889437 502.17138
|
||||||
|
6000 1 -0.64454518 0 0.067359583 2.0907022 510.47702
|
||||||
|
6500 1.2112733 -0.65703634 0 0.20527486 2.054449 515.41213
|
||||||
|
7000 1 -0.61856581 0 0.093338954 1.9843361 516.79512
|
||||||
|
7500 1.2212907 -0.67431193 0 0.19513077 1.9939559 517.17301
|
||||||
|
8000 1 -0.69966668 0 0.012238083 2.1559293 510.52934
|
||||||
|
8500 1.2245982 -0.73461969 0 0.13717758 2.4482542 506.2679
|
||||||
|
9000 1 -0.697338 0 0.014566762 2.4757604 503.86953
|
||||||
|
9500 1.1882 -0.66622491 0 0.17966032 2.3295348 505.67684
|
||||||
|
10000 1 -0.70364194 0 0.008262826 2.218568 507.64681
|
||||||
|
Loop time of 0.328633 on 1 procs for 10000 steps with 420 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.139281 (42.3819)
|
||||||
|
Neigh time (%) = 0.028775 (8.75596)
|
||||||
|
Comm time (%) = 0.00759435 (2.31089)
|
||||||
|
Outpt time (%) = 0.000191689 (0.058329)
|
||||||
|
Other time (%) = 0.152791 (46.493)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 50 ave 50 max 50 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 1116 ave 1116 max 1116 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1116
|
||||||
|
Ave neighs/atom = 2.65714
|
||||||
|
Neighbor list builds = 563
|
||||||
|
Dangerous builds = 0
|
||||||
127
examples/flow/log.flow.pois.18Feb13.linux.4
Normal file
127
examples/flow/log.flow.pois.18Feb13.linux.4
Normal file
@ -0,0 +1,127 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2-d LJ flow simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.7
|
||||||
|
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||||
|
region box block 0 20 0 10 -0.25 0.25
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 420 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 1.12246
|
||||||
|
pair_coeff * * 1.0 1.0 1.12246
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
60 atoms in group lower
|
||||||
|
region 2 block INF INF 8.75 INF INF INF
|
||||||
|
group upper region 2
|
||||||
|
60 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
120 atoms in group boundary
|
||||||
|
group flow subtract all boundary
|
||||||
|
300 atoms in group flow
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
60 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
60 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute mobile flow temp
|
||||||
|
velocity flow create 1.0 482748 temp mobile
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||||
|
fix_modify 2 temp mobile
|
||||||
|
|
||||||
|
# Couette flow
|
||||||
|
|
||||||
|
#velocity lower set 0.0 0.0 0.0
|
||||||
|
#velocity upper set 3.0 0.0 0.0
|
||||||
|
#fix 3 boundary setforce 0.0 0.0 0.0
|
||||||
|
#fix 4 all enforce2d
|
||||||
|
|
||||||
|
# Poiseuille flow
|
||||||
|
|
||||||
|
velocity boundary set 0.0 0.0 0.0
|
||||||
|
fix 3 lower setforce 0.0 0.0 0.0
|
||||||
|
fix 4 upper setforce 0.0 NULL 0.0
|
||||||
|
fix 5 upper aveforce 0.0 -1.0 0.0
|
||||||
|
fix 6 flow addforce 0.5 0.0 0.0
|
||||||
|
fix 7 all enforce2d
|
||||||
|
|
||||||
|
# Run
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
thermo 500
|
||||||
|
thermo_modify temp mobile
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.flow
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 2.06627 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 1 0 0 0.71190476 0.52314537 571.54286
|
||||||
|
500 1.0758737 -0.36090417 0 0.40501541 2.7822308 575.0659
|
||||||
|
1000 1 -0.35701441 0 0.35489035 2.0575313 585.71407
|
||||||
|
1500 1.2368663 -0.37709732 0 0.50343367 1.4865879 587.193
|
||||||
|
2000 1 -0.39362939 0 0.31827537 1.4236 578.9418
|
||||||
|
2500 1.2272957 -0.423819 0 0.44989866 1.454461 570.15856
|
||||||
|
3000 1 -0.49143403 0 0.22047073 1.5345951 554.98633
|
||||||
|
3500 1.2444908 -0.59761803 0 0.28834092 1.875379 537.01606
|
||||||
|
4000 1 -0.70133161 0 0.010573147 2.1395416 521.46845
|
||||||
|
4500 1.2212352 -0.74763375 0 0.1217694 2.7598268 507.63512
|
||||||
|
5000 1 -0.7889135 0 -0.077008742 2.9809426 501.21601
|
||||||
|
5500 1.1965673 -0.78262115 0 0.069220825 2.8192028 505.3984
|
||||||
|
6000 1 -0.71434201 0 -0.0024372499 2.346053 512.05291
|
||||||
|
6500 1.203859 -0.67621716 0 0.18081576 2.1621043 518.624
|
||||||
|
7000 1 -0.66493592 0 0.046968842 1.8459166 519.01312
|
||||||
|
7500 1.2065975 -0.69903932 0 0.15994317 2.0439995 515.42888
|
||||||
|
8000 1 -0.71320172 0 -0.0012969589 2.1303566 511.98833
|
||||||
|
8500 1.2146567 -0.72062191 0 0.144098 2.4268382 504.80659
|
||||||
|
9000 1 -0.74806158 0 -0.036156822 2.5758196 502.43487
|
||||||
|
9500 1.1970932 -0.73220717 0 0.1200092 2.585169 504.06803
|
||||||
|
10000 1 -0.71105178 0 0.00085297794 2.3528576 507.92052
|
||||||
|
Loop time of 0.230103 on 4 procs for 10000 steps with 420 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0363874 (15.8136)
|
||||||
|
Neigh time (%) = 0.00789845 (3.43258)
|
||||||
|
Comm time (%) = 0.0856229 (37.2107)
|
||||||
|
Outpt time (%) = 0.000398636 (0.173243)
|
||||||
|
Other time (%) = 0.0997953 (43.3699)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 107 max 103 min
|
||||||
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||||
|
Nghost: 42.75 ave 46 max 37 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||||
|
Neighs: 276.5 ave 295 max 257 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 1106
|
||||||
|
Ave neighs/atom = 2.63333
|
||||||
|
Neighbor list builds = 564
|
||||||
|
Dangerous builds = 0
|
||||||
145
examples/friction/log.friction.18Feb13.linux.1
Normal file
145
examples/friction/log.friction.18Feb13.linux.1
Normal file
@ -0,0 +1,145 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d friction simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.9
|
||||||
|
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||||
|
region box block 0 50 0 22 -0.25 0.25
|
||||||
|
create_box 4 box
|
||||||
|
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
mass 4 1.0
|
||||||
|
|
||||||
|
# atom regions
|
||||||
|
|
||||||
|
region lo-fixed block INF INF INF 1.1 INF INF
|
||||||
|
region lo-slab block INF INF INF 7 INF INF
|
||||||
|
region above-lo block INF INF INF 7 INF INF side out
|
||||||
|
region hi-fixed block INF INF 20.9 INF INF INF
|
||||||
|
region hi-slab block INF INF 15 INF INF INF
|
||||||
|
region below-hi block INF INF 15 INF INF INF side out
|
||||||
|
region lo-asperity sphere 32 7 0 8
|
||||||
|
region hi-asperity sphere 18 15 0 8
|
||||||
|
region lo-half-sphere intersect 2 lo-asperity above-lo
|
||||||
|
region hi-half-sphere intersect 2 hi-asperity below-hi
|
||||||
|
|
||||||
|
# create 2 surfaces with asperities
|
||||||
|
|
||||||
|
create_atoms 1 region lo-slab
|
||||||
|
Created 750 atoms
|
||||||
|
create_atoms 1 region hi-slab
|
||||||
|
Created 750 atoms
|
||||||
|
create_atoms 2 region lo-half-sphere
|
||||||
|
Created 112 atoms
|
||||||
|
create_atoms 3 region hi-half-sphere
|
||||||
|
Created 112 atoms
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
group lo region lo-slab
|
||||||
|
750 atoms in group lo
|
||||||
|
group lo type 2
|
||||||
|
862 atoms in group lo
|
||||||
|
group hi region hi-slab
|
||||||
|
750 atoms in group hi
|
||||||
|
group hi type 3
|
||||||
|
862 atoms in group hi
|
||||||
|
group lo-fixed region lo-fixed
|
||||||
|
150 atoms in group lo-fixed
|
||||||
|
group hi-fixed region hi-fixed
|
||||||
|
150 atoms in group hi-fixed
|
||||||
|
group boundary union lo-fixed hi-fixed
|
||||||
|
300 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
1424 atoms in group mobile
|
||||||
|
|
||||||
|
set group lo-fixed type 4
|
||||||
|
150 settings made for type
|
||||||
|
set group hi-fixed type 4
|
||||||
|
150 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute new mobile temp/partial 0 1 0
|
||||||
|
velocity mobile create 0.1 482748 temp new
|
||||||
|
velocity hi set 1.0 0.0 0.0 sum yes
|
||||||
|
|
||||||
|
# fixes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
|
||||||
|
fix_modify 3 temp new
|
||||||
|
|
||||||
|
# Run
|
||||||
|
|
||||||
|
timestep 0.0025
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify temp new
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.friction
|
||||||
|
|
||||||
|
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 20000
|
||||||
|
Memory usage per processor = 2.06912 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333
|
||||||
|
1000 0.1 -3.0915465 0 -3.0503052 0.010015559 2444.9333
|
||||||
|
2000 0.1 -3.0826487 0 -3.0414074 -0.42012889 2444.9333
|
||||||
|
3000 0.089819692 -3.07584 0 -3.0387972 -0.25252108 2444.9333
|
||||||
|
4000 0.098489874 -3.0667093 0 -3.0260907 -0.25506538 2444.9333
|
||||||
|
5000 0.11379986 -3.0557087 0 -3.0087762 -0.080871179 2444.9333
|
||||||
|
6000 0.11269179 -3.04532 0 -2.9988445 -0.33381202 2444.9333
|
||||||
|
7000 0.1 -3.0380598 0 -2.9968185 -0.32423909 2444.9333
|
||||||
|
8000 0.1 -3.0346453 0 -2.993404 -0.38015347 2444.9333
|
||||||
|
9000 0.1 -3.0324305 0 -2.9911892 -0.42940009 2444.9333
|
||||||
|
10000 0.11811429 -3.0334969 0 -2.984785 -0.32538147 2444.9333
|
||||||
|
11000 0.11627653 -3.0344827 0 -2.9865288 -0.45037424 2444.9333
|
||||||
|
12000 0.11250787 -3.0472157 0 -3.000816 -0.27347069 2444.9333
|
||||||
|
13000 0.11429889 -3.0455404 0 -2.9984021 -0.28832736 2444.9333
|
||||||
|
14000 0.11292741 -3.0466673 0 -3.0000946 -0.38939496 2444.9333
|
||||||
|
15000 0.11239299 -3.0460428 0 -2.9996905 -0.35437935 2444.9333
|
||||||
|
16000 0.11775554 -3.0457709 0 -2.997207 -0.14263984 2444.9333
|
||||||
|
17000 0.11456908 -3.0459128 0 -2.998663 -0.3686153 2444.9333
|
||||||
|
18000 0.1165453 -3.0454305 0 -2.9973657 -0.3572725 2444.9333
|
||||||
|
19000 0.11403056 -3.0440495 0 -2.9970218 -0.25462158 2444.9333
|
||||||
|
20000 0.11801421 -3.0462201 0 -2.9975495 -0.23484136 2444.9333
|
||||||
|
Loop time of 5.71207 on 1 procs for 20000 steps with 1724 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 4.62848 (81.0298)
|
||||||
|
Neigh time (%) = 0.305739 (5.35251)
|
||||||
|
Comm time (%) = 0.0428324 (0.749857)
|
||||||
|
Outpt time (%) = 0.000311375 (0.00545117)
|
||||||
|
Other time (%) = 0.73471 (12.8624)
|
||||||
|
|
||||||
|
Nlocal: 1724 ave 1724 max 1724 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 147 ave 147 max 147 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 14384 ave 14384 max 14384 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 14384
|
||||||
|
Ave neighs/atom = 8.34339
|
||||||
|
Neighbor list builds = 723
|
||||||
|
Dangerous builds = 0
|
||||||
145
examples/friction/log.friction.18Feb13.linux.4
Normal file
145
examples/friction/log.friction.18Feb13.linux.4
Normal file
@ -0,0 +1,145 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d friction simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.9
|
||||||
|
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||||
|
region box block 0 50 0 22 -0.25 0.25
|
||||||
|
create_box 4 box
|
||||||
|
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
mass 4 1.0
|
||||||
|
|
||||||
|
# atom regions
|
||||||
|
|
||||||
|
region lo-fixed block INF INF INF 1.1 INF INF
|
||||||
|
region lo-slab block INF INF INF 7 INF INF
|
||||||
|
region above-lo block INF INF INF 7 INF INF side out
|
||||||
|
region hi-fixed block INF INF 20.9 INF INF INF
|
||||||
|
region hi-slab block INF INF 15 INF INF INF
|
||||||
|
region below-hi block INF INF 15 INF INF INF side out
|
||||||
|
region lo-asperity sphere 32 7 0 8
|
||||||
|
region hi-asperity sphere 18 15 0 8
|
||||||
|
region lo-half-sphere intersect 2 lo-asperity above-lo
|
||||||
|
region hi-half-sphere intersect 2 hi-asperity below-hi
|
||||||
|
|
||||||
|
# create 2 surfaces with asperities
|
||||||
|
|
||||||
|
create_atoms 1 region lo-slab
|
||||||
|
Created 750 atoms
|
||||||
|
create_atoms 1 region hi-slab
|
||||||
|
Created 750 atoms
|
||||||
|
create_atoms 2 region lo-half-sphere
|
||||||
|
Created 112 atoms
|
||||||
|
create_atoms 3 region hi-half-sphere
|
||||||
|
Created 112 atoms
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
group lo region lo-slab
|
||||||
|
750 atoms in group lo
|
||||||
|
group lo type 2
|
||||||
|
862 atoms in group lo
|
||||||
|
group hi region hi-slab
|
||||||
|
750 atoms in group hi
|
||||||
|
group hi type 3
|
||||||
|
862 atoms in group hi
|
||||||
|
group lo-fixed region lo-fixed
|
||||||
|
150 atoms in group lo-fixed
|
||||||
|
group hi-fixed region hi-fixed
|
||||||
|
150 atoms in group hi-fixed
|
||||||
|
group boundary union lo-fixed hi-fixed
|
||||||
|
300 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
1424 atoms in group mobile
|
||||||
|
|
||||||
|
set group lo-fixed type 4
|
||||||
|
150 settings made for type
|
||||||
|
set group hi-fixed type 4
|
||||||
|
150 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute new mobile temp/partial 0 1 0
|
||||||
|
velocity mobile create 0.1 482748 temp new
|
||||||
|
velocity hi set 1.0 0.0 0.0 sum yes
|
||||||
|
|
||||||
|
# fixes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
|
||||||
|
fix_modify 3 temp new
|
||||||
|
|
||||||
|
# Run
|
||||||
|
|
||||||
|
timestep 0.0025
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify temp new
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.friction
|
||||||
|
|
||||||
|
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 20000
|
||||||
|
Memory usage per processor = 2.06744 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333
|
||||||
|
1000 0.081958665 -3.0927273 0 -3.0589265 -0.021846131 2444.9333
|
||||||
|
2000 0.082641883 -3.0850764 0 -3.0509938 -0.44960195 2444.9333
|
||||||
|
3000 0.092293442 -3.0748001 0 -3.0367371 -0.25353161 2444.9333
|
||||||
|
4000 0.096012911 -3.0565129 0 -3.0169159 -0.027669541 2444.9333
|
||||||
|
5000 0.1 -3.0465555 0 -3.0053142 -0.099323956 2444.9333
|
||||||
|
6000 0.11642983 -3.0390782 0 -2.991061 -0.21034609 2444.9333
|
||||||
|
7000 0.11597774 -3.0331763 0 -2.9853456 -0.46345898 2444.9333
|
||||||
|
8000 0.11937899 -3.0305561 0 -2.9813226 -0.30773083 2444.9333
|
||||||
|
9000 0.111108 -3.0274067 0 -2.9815843 -0.5243749 2444.9333
|
||||||
|
10000 0.11666452 -3.0170603 0 -2.9689463 -0.37436916 2444.9333
|
||||||
|
11000 0.11005147 -3.0140407 0 -2.9686541 -0.46293236 2444.9333
|
||||||
|
12000 0.11286668 -3.0174735 0 -2.9709258 -0.28406396 2444.9333
|
||||||
|
13000 0.11280782 -3.0238036 0 -2.9772802 -0.41208934 2444.9333
|
||||||
|
14000 0.1 -3.0332072 0 -2.9919659 -0.1785001 2444.9333
|
||||||
|
15000 0.1148413 -3.0339717 0 -2.9866096 -0.4418584 2444.9333
|
||||||
|
16000 0.11194137 -3.0322089 0 -2.9860428 -0.29354474 2444.9333
|
||||||
|
17000 0.10699902 -3.0395654 0 -2.9954376 -0.37176577 2444.9333
|
||||||
|
18000 0.11091428 -3.0400366 0 -2.9942941 -0.19329155 2444.9333
|
||||||
|
19000 0.1094118 -3.0432032 0 -2.9980803 -0.38516174 2444.9333
|
||||||
|
20000 0.11137857 -3.0442022 0 -2.9982683 -0.37419199 2444.9333
|
||||||
|
Loop time of 1.97972 on 4 procs for 20000 steps with 1724 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.18649 (59.9324)
|
||||||
|
Neigh time (%) = 0.0773743 (3.90835)
|
||||||
|
Comm time (%) = 0.432971 (21.8703)
|
||||||
|
Outpt time (%) = 0.000461817 (0.0233274)
|
||||||
|
Other time (%) = 0.282418 (14.2656)
|
||||||
|
|
||||||
|
Nlocal: 431 ave 493 max 377 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
Nghost: 96 ave 125 max 77 min
|
||||||
|
Histogram: 1 1 0 0 1 0 0 0 0 1
|
||||||
|
Neighs: 3596 ave 4228 max 3139 min
|
||||||
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 14384
|
||||||
|
Ave neighs/atom = 8.34339
|
||||||
|
Neighbor list builds = 700
|
||||||
|
Dangerous builds = 0
|
||||||
77
examples/gpu/log.gpu.melt.2.5.18Feb13.linux.1
Normal file
77
examples/gpu/log.gpu.melt.2.5.18Feb13.linux.1
Normal file
@ -0,0 +1,77 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d Lennard-Jones melt
|
||||||
|
|
||||||
|
newton off
|
||||||
|
package gpu force/neigh 0 1 1
|
||||||
|
|
||||||
|
variable x index 2
|
||||||
|
variable y index 2
|
||||||
|
variable z index 2
|
||||||
|
|
||||||
|
variable xx equal 20*$x
|
||||||
|
variable xx equal 20*2
|
||||||
|
variable yy equal 20*$y
|
||||||
|
variable yy equal 20*2
|
||||||
|
variable zz equal 20*$z
|
||||||
|
variable zz equal 20*2
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||||
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||||
|
region box block 0 40 0 ${yy} 0 ${zz}
|
||||||
|
region box block 0 40 0 40 0 ${zz}
|
||||||
|
region box block 0 40 0 40 0 40
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 256000 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut/gpu 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 20 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 46.8462 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 1.44 -6.7733685 0 -4.6133769 -5.0196738
|
||||||
|
100 0.75865618 -5.760326 0 -4.6223462 0.19586078
|
||||||
|
200 0.75643081 -5.7572862 0 -4.6226445 0.22641252
|
||||||
|
300 0.74927357 -5.7463992 0 -4.6224932 0.2973801
|
||||||
|
400 0.7404924 -5.7329247 0 -4.6221905 0.37767073
|
||||||
|
500 0.73092032 -5.7182616 0 -4.6218854 0.46900679
|
||||||
|
600 0.72315678 -5.706314 0 -4.621583 0.5348031
|
||||||
|
700 0.71597165 -5.6952207 0 -4.6212675 0.59549602
|
||||||
|
800 0.71194748 -5.6889042 0 -4.6209871 0.63784817
|
||||||
|
900 0.70596464 -5.6796285 0 -4.6206857 0.68573109
|
||||||
|
1000 0.70323336 -5.67534 0 -4.6204941 0.7069076
|
||||||
|
Loop time of 19.9863 on 1 procs for 1000 steps with 256000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 12.3568 (61.8261)
|
||||||
|
Neigh time (%) = 7.41482e-05 (0.000370995)
|
||||||
|
Comm time (%) = 1.09925 (5.50003)
|
||||||
|
Outpt time (%) = 0.0106428 (0.0532503)
|
||||||
|
Other time (%) = 6.51958 (32.6202)
|
||||||
|
|
||||||
|
Nlocal: 256000 ave 256000 max 256000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 69905 ave 69905 max 69905 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds = 0
|
||||||
77
examples/gpu/log.gpu.melt.2.5.18Feb13.linux.4
Normal file
77
examples/gpu/log.gpu.melt.2.5.18Feb13.linux.4
Normal file
@ -0,0 +1,77 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d Lennard-Jones melt
|
||||||
|
|
||||||
|
newton off
|
||||||
|
package gpu force/neigh 0 1 1
|
||||||
|
|
||||||
|
variable x index 2
|
||||||
|
variable y index 2
|
||||||
|
variable z index 2
|
||||||
|
|
||||||
|
variable xx equal 20*$x
|
||||||
|
variable xx equal 20*2
|
||||||
|
variable yy equal 20*$y
|
||||||
|
variable yy equal 20*2
|
||||||
|
variable zz equal 20*$z
|
||||||
|
variable zz equal 20*2
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||||
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||||
|
region box block 0 40 0 ${yy} 0 ${zz}
|
||||||
|
region box block 0 40 0 40 0 ${zz}
|
||||||
|
region box block 0 40 0 40 0 40
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 256000 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut/gpu 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 20 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 14.5208 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 1.44 -6.7733685 0 -4.6133769 -5.0196738
|
||||||
|
100 0.75865619 -5.7603258 0 -4.622346 0.19586113
|
||||||
|
200 0.75643076 -5.7572857 0 -4.6226439 0.22641355
|
||||||
|
300 0.74927365 -5.7463989 0 -4.6224928 0.29738053
|
||||||
|
400 0.74049513 -5.7329265 0 -4.6221881 0.37765479
|
||||||
|
500 0.73092165 -5.7182628 0 -4.6218846 0.46899675
|
||||||
|
600 0.72307341 -5.7061845 0 -4.6215786 0.53536825
|
||||||
|
700 0.71593631 -5.6951696 0 -4.6212694 0.59644919
|
||||||
|
800 0.71106107 -5.6875486 0 -4.6209611 0.6450072
|
||||||
|
900 0.70789378 -5.6825117 0 -4.6206752 0.67079907
|
||||||
|
1000 0.70324302 -5.6753075 0 -4.6204471 0.71004301
|
||||||
|
Loop time of 7.94848 on 4 procs for 1000 steps with 256000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 4.79772 (60.3603)
|
||||||
|
Neigh time (%) = 5.11408e-05 (0.000643403)
|
||||||
|
Comm time (%) = 1.32216 (16.6341)
|
||||||
|
Outpt time (%) = 0.0349077 (0.439174)
|
||||||
|
Other time (%) = 1.79364 (22.5658)
|
||||||
|
|
||||||
|
Nlocal: 64000 ave 64090 max 63900 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||||
|
Nghost: 30521 ave 30604 max 30461 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds = 0
|
||||||
77
examples/gpu/log.gpu.melt.5.0.18Feb13.linux.1
Normal file
77
examples/gpu/log.gpu.melt.5.0.18Feb13.linux.1
Normal file
@ -0,0 +1,77 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d Lennard-Jones melt
|
||||||
|
|
||||||
|
newton off
|
||||||
|
package gpu force/neigh 0 1 1 threads_per_atom 8
|
||||||
|
|
||||||
|
variable x index 2
|
||||||
|
variable y index 2
|
||||||
|
variable z index 2
|
||||||
|
|
||||||
|
variable xx equal 20*$x
|
||||||
|
variable xx equal 20*2
|
||||||
|
variable yy equal 20*$y
|
||||||
|
variable yy equal 20*2
|
||||||
|
variable zz equal 20*$z
|
||||||
|
variable zz equal 20*2
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||||
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||||
|
region box block 0 40 0 ${yy} 0 ${zz}
|
||||||
|
region box block 0 40 0 40 0 ${zz}
|
||||||
|
region box block 0 40 0 40 0 40
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 256000 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut/gpu 5.0
|
||||||
|
pair_coeff 1 1 1.0 1.0 5.0
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 20 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 58.5717 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 1.44 -7.1616924 0 -5.0017009 -5.6743468
|
||||||
|
100 0.7599844 -6.1430228 0 -5.0030506 -0.43702259
|
||||||
|
200 0.75772866 -6.1397323 0 -5.0031437 -0.40563906
|
||||||
|
300 0.75029981 -6.1286575 0 -5.0032122 -0.33104595
|
||||||
|
400 0.73999172 -6.1132482 0 -5.003265 -0.24002804
|
||||||
|
500 0.73224839 -6.101694 0 -5.0033257 -0.16523398
|
||||||
|
600 0.72448053 -6.0900827 0 -5.0033661 -0.099467461
|
||||||
|
700 0.71878931 -6.0815935 0 -5.0034138 -0.044377743
|
||||||
|
800 0.71440115 -6.0750377 0 -5.0034401 -0.008074032
|
||||||
|
900 0.70942787 -6.0675896 0 -5.0034519 0.032869143
|
||||||
|
1000 0.70453362 -6.0602662 0 -5.0034699 0.069294492
|
||||||
|
Loop time of 43.6376 on 1 procs for 1000 steps with 256000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 35.9388 (82.3573)
|
||||||
|
Neigh time (%) = 7.1764e-05 (0.000164454)
|
||||||
|
Comm time (%) = 1.41024 (3.23171)
|
||||||
|
Outpt time (%) = 0.0104296 (0.0239005)
|
||||||
|
Other time (%) = 6.27813 (14.387)
|
||||||
|
|
||||||
|
Nlocal: 256000 ave 256000 max 256000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 141796 ave 141796 max 141796 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds = 0
|
||||||
77
examples/gpu/log.gpu.melt.5.0.18Feb13.linux.4
Normal file
77
examples/gpu/log.gpu.melt.5.0.18Feb13.linux.4
Normal file
@ -0,0 +1,77 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d Lennard-Jones melt
|
||||||
|
|
||||||
|
newton off
|
||||||
|
package gpu force/neigh 0 1 1 threads_per_atom 8
|
||||||
|
|
||||||
|
variable x index 2
|
||||||
|
variable y index 2
|
||||||
|
variable z index 2
|
||||||
|
|
||||||
|
variable xx equal 20*$x
|
||||||
|
variable xx equal 20*2
|
||||||
|
variable yy equal 20*$y
|
||||||
|
variable yy equal 20*2
|
||||||
|
variable zz equal 20*$z
|
||||||
|
variable zz equal 20*2
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||||
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||||
|
region box block 0 40 0 ${yy} 0 ${zz}
|
||||||
|
region box block 0 40 0 40 0 ${zz}
|
||||||
|
region box block 0 40 0 40 0 40
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 256000 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut/gpu 5.0
|
||||||
|
pair_coeff 1 1 1.0 1.0 5.0
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 20 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 20.382 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 1.44 -7.1616924 0 -5.0017009 -5.6743468
|
||||||
|
100 0.75998442 -6.1430228 0 -5.0030506 -0.43702261
|
||||||
|
200 0.75772866 -6.1397323 0 -5.0031437 -0.40563886
|
||||||
|
300 0.75029993 -6.1286577 0 -5.0032122 -0.33104749
|
||||||
|
400 0.73999255 -6.1132496 0 -5.0032651 -0.24002869
|
||||||
|
500 0.73223505 -6.1016739 0 -5.0033256 -0.16512851
|
||||||
|
600 0.72450374 -6.090118 0 -5.0033666 -0.099412819
|
||||||
|
700 0.71914115 -6.082123 0 -5.0034155 -0.04585998
|
||||||
|
800 0.71391558 -6.0743087 0 -5.0034395 -0.0061018629
|
||||||
|
900 0.70919683 -6.0672408 0 -5.0034497 0.033186808
|
||||||
|
1000 0.7053422 -6.0614666 0 -5.0034575 0.062941897
|
||||||
|
Loop time of 21.0469 on 4 procs for 1000 steps with 256000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 17.4649 (82.9807)
|
||||||
|
Neigh time (%) = 5.51939e-05 (0.000262242)
|
||||||
|
Comm time (%) = 1.69517 (8.05425)
|
||||||
|
Outpt time (%) = 0.0226806 (0.107762)
|
||||||
|
Other time (%) = 1.86413 (8.85702)
|
||||||
|
|
||||||
|
Nlocal: 64000 ave 64103 max 63848 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||||
|
Nghost: 64417.2 ave 64486 max 64349 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 50
|
||||||
|
Dangerous builds = 0
|
||||||
75
examples/gpu/log.gpu.phosphate.18Feb13.linux.1
Normal file
75
examples/gpu/log.gpu.phosphate.18Feb13.linux.1
Normal file
@ -0,0 +1,75 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# GI-System
|
||||||
|
|
||||||
|
units metal
|
||||||
|
newton off
|
||||||
|
package gpu force/neigh 0 1 1
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.phosphate
|
||||||
|
orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
10950 atoms
|
||||||
|
10950 velocities
|
||||||
|
|
||||||
|
replicate 3 3 3
|
||||||
|
orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
295650 atoms
|
||||||
|
|
||||||
|
pair_style lj/cut/coul/long/gpu 15.0
|
||||||
|
|
||||||
|
pair_coeff 1 1 0.0 0.29
|
||||||
|
pair_coeff 1 2 0.0 0.29
|
||||||
|
pair_coeff 1 3 0.000668 2.5738064
|
||||||
|
pair_coeff 2 2 0.0 0.29
|
||||||
|
pair_coeff 2 3 0.004251 1.91988674
|
||||||
|
pair_coeff 3 3 0.012185 2.91706967
|
||||||
|
|
||||||
|
kspace_style pppm/gpu 1e-5
|
||||||
|
|
||||||
|
neighbor 2.0 bin
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
|
||||||
|
run 200
|
||||||
|
PPPM initialization ...
|
||||||
|
G vector (1/distance) = 0.210051
|
||||||
|
grid = 108 108 108
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.000178801
|
||||||
|
estimated relative force accuracy = 1.24171e-05
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 1520875 1259712
|
||||||
|
Memory usage per processor = 266.927 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 400.30257 -2381941.6 0 -2366643.8 -449.97088 4242016.4
|
||||||
|
100 411.69681 -2392428.5 0 -2376695.3 7046.6795 4308883.5
|
||||||
|
200 401.284 -2394152.5 0 -2378817.2 3243.274 4334284.4
|
||||||
|
Loop time of 156.48 on 1 procs for 200 steps with 295650 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 12.2461 (7.82602)
|
||||||
|
Kspce time (%) = 81.8041 (52.2777)
|
||||||
|
Neigh time (%) = 0.0129185 (0.00825567)
|
||||||
|
Comm time (%) = 0.346706 (0.221566)
|
||||||
|
Outpt time (%) = 0.00171018 (0.0010929)
|
||||||
|
Other time (%) = 62.0683 (39.6654)
|
||||||
|
|
||||||
|
FFT time (% of Kspce) = 57.1943 (69.9162)
|
||||||
|
FFT Gflps 3d (1d only) = 1.23749 2.95335
|
||||||
|
|
||||||
|
Nlocal: 295650 ave 295650 max 295650 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 226982 ave 226982 max 226982 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 6
|
||||||
|
Dangerous builds = 0
|
||||||
|
unfix 1
|
||||||
75
examples/gpu/log.gpu.phosphate.18Feb13.linux.4
Normal file
75
examples/gpu/log.gpu.phosphate.18Feb13.linux.4
Normal file
@ -0,0 +1,75 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# GI-System
|
||||||
|
|
||||||
|
units metal
|
||||||
|
newton off
|
||||||
|
package gpu force/neigh 0 1 1
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.phosphate
|
||||||
|
orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
10950 atoms
|
||||||
|
10950 velocities
|
||||||
|
|
||||||
|
replicate 3 3 3
|
||||||
|
orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899)
|
||||||
|
2 by 1 by 2 MPI processor grid
|
||||||
|
295650 atoms
|
||||||
|
|
||||||
|
pair_style lj/cut/coul/long/gpu 15.0
|
||||||
|
|
||||||
|
pair_coeff 1 1 0.0 0.29
|
||||||
|
pair_coeff 1 2 0.0 0.29
|
||||||
|
pair_coeff 1 3 0.000668 2.5738064
|
||||||
|
pair_coeff 2 2 0.0 0.29
|
||||||
|
pair_coeff 2 3 0.004251 1.91988674
|
||||||
|
pair_coeff 3 3 0.012185 2.91706967
|
||||||
|
|
||||||
|
kspace_style pppm/gpu 1e-5
|
||||||
|
|
||||||
|
neighbor 2.0 bin
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
|
||||||
|
run 200
|
||||||
|
PPPM initialization ...
|
||||||
|
G vector (1/distance) = 0.210051
|
||||||
|
grid = 108 108 108
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.000178801
|
||||||
|
estimated relative force accuracy = 1.24171e-05
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 427915 314928
|
||||||
|
Memory usage per processor = 80.0769 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 400.30257 -2381941.6 0 -2366643.8 -449.971 4242016.4
|
||||||
|
100 411.6968 -2392428.5 0 -2376695.3 7046.6956 4308883.5
|
||||||
|
200 401.28397 -2394152.5 0 -2378817.2 3243.2753 4334284.4
|
||||||
|
Loop time of 64.6184 on 4 procs for 200 steps with 295650 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 5.24801 (8.12154)
|
||||||
|
Kspce time (%) = 42.7106 (66.0967)
|
||||||
|
Neigh time (%) = 0.00641513 (0.00992772)
|
||||||
|
Comm time (%) = 0.553393 (0.856402)
|
||||||
|
Outpt time (%) = 0.000457346 (0.000707766)
|
||||||
|
Other time (%) = 16.0995 (24.9147)
|
||||||
|
|
||||||
|
FFT time (% of Kspce) = 22.695 (53.1367)
|
||||||
|
FFT Gflps 3d (1d only) = 3.11864 11.5832
|
||||||
|
|
||||||
|
Nlocal: 73912.5 ave 74223 max 73638 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||||
|
Nghost: 105257 ave 105797 max 104698 min
|
||||||
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 6
|
||||||
|
Dangerous builds = 0
|
||||||
|
unfix 1
|
||||||
122
examples/gpu/log.gpu.rhodo.18Feb13.linux.1
Normal file
122
examples/gpu/log.gpu.rhodo.18Feb13.linux.1
Normal file
@ -0,0 +1,122 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Rhodopsin model
|
||||||
|
|
||||||
|
newton off
|
||||||
|
package gpu force/neigh 0 1 1
|
||||||
|
|
||||||
|
variable x index 2
|
||||||
|
variable y index 2
|
||||||
|
variable z index 2
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 5 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
pair_style lj/charmm/coul/long/gpu 8.0 10.0
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
kspace_style pppm/gpu 1e-4
|
||||||
|
|
||||||
|
read_data data.rhodo
|
||||||
|
4 = max bonds/atom
|
||||||
|
18 = max angles/atom
|
||||||
|
40 = max dihedrals/atom
|
||||||
|
4 = max impropers/atom
|
||||||
|
orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
32000 atoms
|
||||||
|
32000 velocities
|
||||||
|
27723 bonds
|
||||||
|
40467 angles
|
||||||
|
56829 dihedrals
|
||||||
|
1034 impropers
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
12 = max # of 1-3 neighbors
|
||||||
|
24 = max # of 1-4 neighbors
|
||||||
|
26 = max # of special neighbors
|
||||||
|
|
||||||
|
replicate $x $y $z
|
||||||
|
replicate 2 $y $z
|
||||||
|
replicate 2 2 $z
|
||||||
|
replicate 2 2 2
|
||||||
|
orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
256000 atoms
|
||||||
|
221784 bonds
|
||||||
|
323736 angles
|
||||||
|
454632 dihedrals
|
||||||
|
8272 impropers
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
12 = max # of 1-3 neighbors
|
||||||
|
24 = max # of 1-4 neighbors
|
||||||
|
26 = max # of special neighbors
|
||||||
|
|
||||||
|
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
||||||
|
12936 = # of size 2 clusters
|
||||||
|
29064 = # of size 3 clusters
|
||||||
|
5976 = # of size 4 clusters
|
||||||
|
33864 = # of frozen angles
|
||||||
|
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||||
|
|
||||||
|
special_bonds charmm
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style multi
|
||||||
|
timestep 2.0
|
||||||
|
|
||||||
|
run 200
|
||||||
|
PPPM initialization ...
|
||||||
|
G vector (1/distance) = 0.245959
|
||||||
|
grid = 48 64 60
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.0410392
|
||||||
|
estimated relative force accuracy = 0.000123588
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 237705 184320
|
||||||
|
Memory usage per processor = 760.048 Mbytes
|
||||||
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||||
|
TotEng = 157024.0524 KinEng = 172792.6155 Temp = 301.1796
|
||||||
|
PotEng = -15768.5631 E_bond = 28164.9917 E_angle = 117224.0742
|
||||||
|
E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6324
|
||||||
|
E_coul = 1894295.6653 E_long = -2130488.8032 Press = 9562.1554
|
||||||
|
Volume = 2457390.7959
|
||||||
|
---------------- Step 100 ----- CPU = 36.9731 (sec) ----------------
|
||||||
|
TotEng = -233301.5647 KinEng = 123222.8702 Temp = 214.7790
|
||||||
|
PotEng = -356524.4350 E_bond = 13098.4680 E_angle = 56766.9162
|
||||||
|
E_dihed = 45556.8237 E_impro = 1313.9365 E_vdwl = -40863.9296
|
||||||
|
E_coul = 1705084.9441 E_long = -2137481.5939 Press = -1634.3724
|
||||||
|
Volume = 2522232.6324
|
||||||
|
---------------- Step 200 ----- CPU = 71.7796 (sec) ----------------
|
||||||
|
TotEng = -308341.5902 KinEng = 108937.0512 Temp = 189.8786
|
||||||
|
PotEng = -417278.6414 E_bond = 9579.0189 E_angle = 47373.5018
|
||||||
|
E_dihed = 39847.3805 E_impro = 967.6494 E_vdwl = -23632.3384
|
||||||
|
E_coul = 1646631.2737 E_long = -2138045.1272 Press = -1185.5582
|
||||||
|
Volume = 2554682.9557
|
||||||
|
Loop time of 71.7796 on 1 procs for 200 steps with 256000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 10.4771 (14.5962)
|
||||||
|
Bond time (%) = 27.3962 (38.1671)
|
||||||
|
Kspce time (%) = 7.23529 (10.0799)
|
||||||
|
Neigh time (%) = 5.6228 (7.83343)
|
||||||
|
Comm time (%) = 0.678451 (0.945186)
|
||||||
|
Outpt time (%) = 0.001441 (0.00200754)
|
||||||
|
Other time (%) = 20.3683 (28.3762)
|
||||||
|
|
||||||
|
FFT time (% of Kspce) = 5.21147 (72.0284)
|
||||||
|
FFT Gflps 3d (1d only) = 1.71528 2.99119
|
||||||
|
|
||||||
|
Nlocal: 256000 ave 256000 max 256000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 161665 ave 161665 max 161665 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Ave special neighs/atom = 7.43187
|
||||||
|
Neighbor list builds = 31
|
||||||
|
Dangerous builds = 12
|
||||||
122
examples/gpu/log.gpu.rhodo.18Feb13.linux.4
Normal file
122
examples/gpu/log.gpu.rhodo.18Feb13.linux.4
Normal file
@ -0,0 +1,122 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Rhodopsin model
|
||||||
|
|
||||||
|
newton off
|
||||||
|
package gpu force/neigh 0 1 1
|
||||||
|
|
||||||
|
variable x index 2
|
||||||
|
variable y index 2
|
||||||
|
variable z index 2
|
||||||
|
|
||||||
|
units real
|
||||||
|
neigh_modify delay 5 every 1
|
||||||
|
|
||||||
|
atom_style full
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
pair_style lj/charmm/coul/long/gpu 8.0 10.0
|
||||||
|
pair_modify mix arithmetic
|
||||||
|
kspace_style pppm/gpu 1e-4
|
||||||
|
|
||||||
|
read_data data.rhodo
|
||||||
|
4 = max bonds/atom
|
||||||
|
18 = max angles/atom
|
||||||
|
40 = max dihedrals/atom
|
||||||
|
4 = max impropers/atom
|
||||||
|
orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
32000 atoms
|
||||||
|
32000 velocities
|
||||||
|
27723 bonds
|
||||||
|
40467 angles
|
||||||
|
56829 dihedrals
|
||||||
|
1034 impropers
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
12 = max # of 1-3 neighbors
|
||||||
|
24 = max # of 1-4 neighbors
|
||||||
|
26 = max # of special neighbors
|
||||||
|
|
||||||
|
replicate $x $y $z
|
||||||
|
replicate 2 $y $z
|
||||||
|
replicate 2 2 $z
|
||||||
|
replicate 2 2 2
|
||||||
|
orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
256000 atoms
|
||||||
|
221784 bonds
|
||||||
|
323736 angles
|
||||||
|
454632 dihedrals
|
||||||
|
8272 impropers
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
12 = max # of 1-3 neighbors
|
||||||
|
24 = max # of 1-4 neighbors
|
||||||
|
26 = max # of special neighbors
|
||||||
|
|
||||||
|
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
||||||
|
12936 = # of size 2 clusters
|
||||||
|
29064 = # of size 3 clusters
|
||||||
|
5976 = # of size 4 clusters
|
||||||
|
33864 = # of frozen angles
|
||||||
|
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
||||||
|
|
||||||
|
special_bonds charmm
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style multi
|
||||||
|
timestep 2.0
|
||||||
|
|
||||||
|
run 200
|
||||||
|
PPPM initialization ...
|
||||||
|
G vector (1/distance) = 0.245959
|
||||||
|
grid = 48 64 60
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.0410392
|
||||||
|
estimated relative force accuracy = 0.000123588
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 68635 46080
|
||||||
|
Memory usage per processor = 250.358 Mbytes
|
||||||
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||||
|
TotEng = 157024.0492 KinEng = 172792.6155 Temp = 301.1796
|
||||||
|
PotEng = -15768.5663 E_bond = 28164.9917 E_angle = 117224.0742
|
||||||
|
E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6324
|
||||||
|
E_coul = 1894295.6622 E_long = -2130488.8032 Press = 9562.1554
|
||||||
|
Volume = 2457390.7959
|
||||||
|
---------------- Step 100 ----- CPU = 12.1280 (sec) ----------------
|
||||||
|
TotEng = -233301.6590 KinEng = 123222.8183 Temp = 214.7789
|
||||||
|
PotEng = -356524.4772 E_bond = 13098.4683 E_angle = 56766.9228
|
||||||
|
E_dihed = 45556.8211 E_impro = 1313.9369 E_vdwl = -40863.9000
|
||||||
|
E_coul = 1705084.8591 E_long = -2137481.5855 Press = -1634.3808
|
||||||
|
Volume = 2522232.6313
|
||||||
|
---------------- Step 200 ----- CPU = 23.3169 (sec) ----------------
|
||||||
|
TotEng = -308342.2597 KinEng = 108936.8553 Temp = 189.8783
|
||||||
|
PotEng = -417279.1150 E_bond = 9579.0042 E_angle = 47373.6037
|
||||||
|
E_dihed = 39847.3737 E_impro = 967.6451 E_vdwl = -23631.6382
|
||||||
|
E_coul = 1646630.1738 E_long = -2138045.2773 Press = -1185.5491
|
||||||
|
Volume = 2554682.9808
|
||||||
|
Loop time of 23.3169 on 4 procs for 200 steps with 256000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 4.29395 (18.4156)
|
||||||
|
Bond time (%) = 6.57406 (28.1944)
|
||||||
|
Kspce time (%) = 4.75311 (20.3848)
|
||||||
|
Neigh time (%) = 1.32057 (5.66359)
|
||||||
|
Comm time (%) = 0.555436 (2.38212)
|
||||||
|
Outpt time (%) = 0.000431776 (0.00185177)
|
||||||
|
Other time (%) = 5.81936 (24.9577)
|
||||||
|
|
||||||
|
FFT time (% of Kspce) = 1.78333 (37.5192)
|
||||||
|
FFT Gflps 3d (1d only) = 5.0126 11.639
|
||||||
|
|
||||||
|
Nlocal: 64000 ave 64003 max 63997 min
|
||||||
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||||
|
Nghost: 70636.8 ave 70640 max 70632 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Ave special neighs/atom = 7.43187
|
||||||
|
Neighbor list builds = 31
|
||||||
|
Dangerous builds = 12
|
||||||
90
examples/hugoniostat/log.hugoniostat.18Feb13.linux.1
Normal file
90
examples/hugoniostat/log.hugoniostat.18Feb13.linux.1
Normal file
@ -0,0 +1,90 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# This script reproduces stress trajectories from Fig. 1 in
|
||||||
|
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
|
||||||
|
#
|
||||||
|
# Three thermostatting scenarios are visited: undamped (nodrag),
|
||||||
|
# damped (drag) and Nose-Hoover chain (nhchains).
|
||||||
|
#
|
||||||
|
# The axial and shear stress trajectories are printed to the
|
||||||
|
# file "stress_vs_t.dat". For the damped case, the original figure
|
||||||
|
# seems to be a plot of 2*tau, rather than tau.
|
||||||
|
#
|
||||||
|
# The script also demonstrates how to
|
||||||
|
# orient a crystal along <110>,
|
||||||
|
# and how to use the lj/cubic pair style.
|
||||||
|
|
||||||
|
units lj
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
# Set up FCC lattice with z axis along <110>
|
||||||
|
|
||||||
|
lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0
|
||||||
|
Lattice spacing in x,y,z = 1.41421 2 2
|
||||||
|
|
||||||
|
region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
|
||||||
|
create_box 1 mycell
|
||||||
|
Created orthogonal box = (0 0 0) to (7.07107 10 10)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
mass * 1.0
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1000 atoms
|
||||||
|
|
||||||
|
# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
|
||||||
|
|
||||||
|
pair_style lj/cubic
|
||||||
|
pair_coeff * * 1.0 0.8908987
|
||||||
|
|
||||||
|
# Relax box dimensions
|
||||||
|
|
||||||
|
fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz
|
||||||
|
|
||||||
|
min_modify line quadratic
|
||||||
|
minimize 0.0 1.0e-6 10000 100000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.80048 Mbytes
|
||||||
|
Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
|
||||||
|
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
|
||||||
|
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
|
||||||
|
134 0 -6.3344257 -6.3344257 -4.4827806e-13 -4.9289339e-13 -4.9887818e-13 6.9780266 9.8684199 9.8684199
|
||||||
|
Loop time of 0.0826018 on 1 procs for 134 steps with 1000 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-6.2937539309 -6.33442568056 -6.33442568056
|
||||||
|
Force two-norm initial, final = 3395.29 5.85376e-10
|
||||||
|
Force max component initial, final = 1960.27 3.43538e-10
|
||||||
|
Final line search alpha, max atom move = 1 3.43538e-10
|
||||||
|
Iterations, force evaluations = 134 137
|
||||||
|
|
||||||
|
Pair time (%) = 0.0648637 (78.5258)
|
||||||
|
Neigh time (%) = 0.00100684 (1.21891)
|
||||||
|
Comm time (%) = 0.00205088 (2.48285)
|
||||||
|
Outpt time (%) = 2.00272e-05 (0.0242454)
|
||||||
|
Other time (%) = 0.0146604 (17.7482)
|
||||||
|
|
||||||
|
Nlocal: 1000 ave 1000 max 1000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1724 ave 1724 max 1724 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 21000 ave 21000 max 21000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 21000
|
||||||
|
Ave neighs/atom = 21
|
||||||
|
Neighbor list builds = 1
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# Define initial velocity
|
||||||
|
|
||||||
|
velocity all create 0.01 87287 mom yes rot yes dist gaussian
|
||||||
|
write_restart restart.equil
|
||||||
|
|
||||||
|
# Start Run #1
|
||||||
|
|
||||||
|
log log.nodrag
|
||||||
90
examples/hugoniostat/log.hugoniostat.18Feb13.linux.4
Normal file
90
examples/hugoniostat/log.hugoniostat.18Feb13.linux.4
Normal file
@ -0,0 +1,90 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# This script reproduces stress trajectories from Fig. 1 in
|
||||||
|
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
|
||||||
|
#
|
||||||
|
# Three thermostatting scenarios are visited: undamped (nodrag),
|
||||||
|
# damped (drag) and Nose-Hoover chain (nhchains).
|
||||||
|
#
|
||||||
|
# The axial and shear stress trajectories are printed to the
|
||||||
|
# file "stress_vs_t.dat". For the damped case, the original figure
|
||||||
|
# seems to be a plot of 2*tau, rather than tau.
|
||||||
|
#
|
||||||
|
# The script also demonstrates how to
|
||||||
|
# orient a crystal along <110>,
|
||||||
|
# and how to use the lj/cubic pair style.
|
||||||
|
|
||||||
|
units lj
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
# Set up FCC lattice with z axis along <110>
|
||||||
|
|
||||||
|
lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0
|
||||||
|
Lattice spacing in x,y,z = 1.41421 2 2
|
||||||
|
|
||||||
|
region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
|
||||||
|
create_box 1 mycell
|
||||||
|
Created orthogonal box = (0 0 0) to (7.07107 10 10)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
mass * 1.0
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1000 atoms
|
||||||
|
|
||||||
|
# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
|
||||||
|
|
||||||
|
pair_style lj/cubic
|
||||||
|
pair_coeff * * 1.0 0.8908987
|
||||||
|
|
||||||
|
# Relax box dimensions
|
||||||
|
|
||||||
|
fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz
|
||||||
|
|
||||||
|
min_modify line quadratic
|
||||||
|
minimize 0.0 1.0e-6 10000 100000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.77704 Mbytes
|
||||||
|
Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
|
||||||
|
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
|
||||||
|
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
|
||||||
|
134 0 -6.3344257 -6.3344257 -4.4436885e-13 -4.8889278e-13 -4.8955934e-13 6.9780266 9.8684199 9.8684199
|
||||||
|
Loop time of 0.0323071 on 4 procs for 134 steps with 1000 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = force tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-6.2937539309 -6.33442568056 -6.33442568056
|
||||||
|
Force two-norm initial, final = 3395.29 5.75073e-10
|
||||||
|
Force max component initial, final = 1960.27 3.37121e-10
|
||||||
|
Final line search alpha, max atom move = 1 3.37121e-10
|
||||||
|
Iterations, force evaluations = 134 137
|
||||||
|
|
||||||
|
Pair time (%) = 0.0166269 (51.4651)
|
||||||
|
Neigh time (%) = 0.000261307 (0.80882)
|
||||||
|
Comm time (%) = 0.00654018 (20.2438)
|
||||||
|
Outpt time (%) = 2.61664e-05 (0.0809927)
|
||||||
|
Other time (%) = 0.0088526 (27.4014)
|
||||||
|
|
||||||
|
Nlocal: 250 ave 305 max 205 min
|
||||||
|
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||||
|
Nghost: 829 ave 874 max 774 min
|
||||||
|
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||||
|
Neighs: 5250 ave 6445 max 4305 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 21000
|
||||||
|
Ave neighs/atom = 21
|
||||||
|
Neighbor list builds = 1
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# Define initial velocity
|
||||||
|
|
||||||
|
velocity all create 0.01 87287 mom yes rot yes dist gaussian
|
||||||
|
write_restart restart.equil
|
||||||
|
|
||||||
|
# Start Run #1
|
||||||
|
|
||||||
|
log log.nodrag
|
||||||
176
examples/indent/log.indent.18Feb13.linux.1
Normal file
176
examples/indent/log.indent.18Feb13.linux.1
Normal file
@ -0,0 +1,176 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d indenter simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.9
|
||||||
|
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||||
|
region box block 0 20 0 10 -0.25 0.25
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 420 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
60 atoms in group lower
|
||||||
|
group mobile subtract all lower
|
||||||
|
360 atoms in group mobile
|
||||||
|
set group lower type 2
|
||||||
|
60 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute new mobile temp
|
||||||
|
velocity mobile create 0.2 482748 temp new
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 lower setforce 0.0 0.0 0.0
|
||||||
|
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
||||||
|
|
||||||
|
# run with indenter
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
variable k equal 1000.0/xlat
|
||||||
|
variable y equal "13.0*ylat - step*dt*0.02*ylat"
|
||||||
|
|
||||||
|
fix 4 all indent $k sphere 10 v_y 0 5.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 v_y 0 5.0
|
||||||
|
fix 5 all enforce2d
|
||||||
|
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify temp new
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 250 dump.indent
|
||||||
|
|
||||||
|
#dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 30000
|
||||||
|
Memory usage per processor = 2.05951 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
|
||||||
|
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771
|
||||||
|
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39883289 444.3556
|
||||||
|
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34859991 442.95428
|
||||||
|
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049696765 438.99297
|
||||||
|
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47973882 443.99855
|
||||||
|
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033454196 442.70339
|
||||||
|
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13981611 443.36261
|
||||||
|
8000 0.11671309 -3.0862884 0 -2.9865265 0.073952568 441.71327
|
||||||
|
9000 0.12449823 -3.0880806 0 -2.9816643 0.28647997 439.28167
|
||||||
|
10000 0.12475263 -3.0830722 0 -2.9764384 0.38101457 440.50309
|
||||||
|
11000 0.11198118 -3.0743549 0 -2.9786377 0.67583952 438.50252
|
||||||
|
12000 0.10823034 -3.0621355 0 -2.9696244 0.66485024 441.13781
|
||||||
|
13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805
|
||||||
|
14000 0.12310403 -3.051382 0 -2.9461573 0.87077702 445.54011
|
||||||
|
15000 0.11148462 -3.0402208 0 -2.944928 1.0040645 451.90788
|
||||||
|
16000 0.12322336 -3.041552 0 -2.9362254 0.75818852 456.90372
|
||||||
|
17000 0.12311109 -3.030034 0 -2.9248033 1.0483105 452.91666
|
||||||
|
18000 0.12062529 -3.0261654 0 -2.9230595 1.3983601 451.71885
|
||||||
|
19000 0.11959344 -3.0143076 0 -2.9120837 1.3960449 457.9261
|
||||||
|
20000 0.12233862 -3.0015922 0 -2.8970218 1.1237129 470.124
|
||||||
|
21000 0.12097317 -3.0284929 0 -2.9250896 0.76635797 472.92527
|
||||||
|
22000 0.11569678 -3.0270581 0 -2.9281649 0.5809488 474.70546
|
||||||
|
23000 0.1108732 -3.0266318 0 -2.9318616 0.98885909 471.32905
|
||||||
|
24000 0.12620366 -3.0324956 0 -2.9246215 1.0953962 467.09873
|
||||||
|
25000 0.12180898 -3.0158998 0 -2.9117821 1.0327326 468.77165
|
||||||
|
26000 0.11188975 -3.0111933 0 -2.9155542 1.0566079 475.00383
|
||||||
|
27000 0.11592811 -3.0033529 0 -2.9042619 1.0702439 475.46225
|
||||||
|
28000 0.12257955 -2.9963958 0 -2.8916195 1.3711735 474.37327
|
||||||
|
29000 0.11235575 -2.9779653 0 -2.8819279 1.5993236 472.45721
|
||||||
|
30000 0.11564816 -2.9764576 0 -2.877606 1.7153154 475.9608
|
||||||
|
Loop time of 2.3314 on 1 procs for 30000 steps with 420 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.73976 (74.6228)
|
||||||
|
Neigh time (%) = 0.0687068 (2.94702)
|
||||||
|
Comm time (%) = 0.0318851 (1.36764)
|
||||||
|
Outpt time (%) = 0.000296593 (0.0127217)
|
||||||
|
Other time (%) = 0.490756 (21.0498)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 110 ave 110 max 110 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3729 ave 3729 max 3729 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3729
|
||||||
|
Ave neighs/atom = 8.87857
|
||||||
|
Neighbor list builds = 619
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# run without indenter
|
||||||
|
|
||||||
|
unfix 4
|
||||||
|
run 30000
|
||||||
|
Memory usage per processor = 2.05959 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
30000 0.11564816 -2.9764576 0 -2.877606 1.7186102 475.04831
|
||||||
|
31000 0.11109883 -3.0337933 0 -2.9388303 -0.62530288 488.2277
|
||||||
|
32000 0.1188179 -3.0275826 0 -2.9260216 -0.66828105 485.94533
|
||||||
|
33000 0.11802002 -3.0512943 0 -2.9504153 0.25566016 476.02668
|
||||||
|
34000 0.10576299 -3.0406973 0 -2.9502951 -0.52852395 476.92361
|
||||||
|
35000 0.11793262 -3.0680565 0 -2.9672522 -0.4355881 468.95111
|
||||||
|
36000 0.12287931 -3.0867004 0 -2.9816678 0.062228809 461.41252
|
||||||
|
37000 0.11137578 -3.0739118 0 -2.978712 -0.71966265 470.33395
|
||||||
|
38000 0.11463317 -3.0653157 0 -2.9673316 -0.26573651 468.14603
|
||||||
|
39000 0.11376942 -3.0832959 0 -2.9860501 -0.015297443 460.99165
|
||||||
|
40000 0.11547074 -3.0745917 0 -2.9758917 -0.65392557 471.44699
|
||||||
|
41000 0.12353792 -3.0814892 0 -2.9758937 -0.2846897 464.57095
|
||||||
|
42000 0.11025924 -3.0833464 0 -2.989101 -0.092947795 462.24163
|
||||||
|
43000 0.11612511 -3.0669276 0 -2.9676682 -0.57569445 468.19807
|
||||||
|
44000 0.12120248 -3.0818096 0 -2.9782103 0.005877698 462.28926
|
||||||
|
45000 0.11846418 -3.0794698 0 -2.9782112 -0.27859792 465.42685
|
||||||
|
46000 0.11315369 -3.0749275 0 -2.978208 -0.65492669 469.71888
|
||||||
|
47000 0.11170116 -3.073688 0 -2.9782101 0.069117813 463.8082
|
||||||
|
48000 0.11853841 -3.0795346 0 -2.9782125 -0.64585424 467.42305
|
||||||
|
49000 0.10976733 -3.0727734 0 -2.9789485 -0.34654008 466.39102
|
||||||
|
50000 0.11671309 -3.0787137 0 -2.9789518 -0.10105418 462.8133
|
||||||
|
51000 0.10907083 -3.0715934 0 -2.9783638 -0.5708327 467.88839
|
||||||
|
52000 0.12514884 -3.0753206 0 -2.9683482 -0.20691236 464.84118
|
||||||
|
53000 0.12024322 -3.0851757 0 -2.9823964 -0.17603398 462.1454
|
||||||
|
54000 0.1194586 -3.0713797 0 -2.9692711 -0.44966799 466.03415
|
||||||
|
55000 0.12751859 -3.0782662 0 -2.9692682 -0.30626509 464.20394
|
||||||
|
56000 0.11163288 -3.0776391 0 -2.9822196 -0.27414403 466.07964
|
||||||
|
57000 0.12313114 -3.0705777 0 -2.9653298 -0.51276983 469.08858
|
||||||
|
58000 0.12589682 -3.084674 0 -2.9770622 -0.28711084 464.73702
|
||||||
|
59000 0.10936357 -3.0705365 0 -2.9770567 -0.33561843 464.63316
|
||||||
|
60000 0.12149574 -3.0809095 0 -2.9770596 -0.3776745 465.8276
|
||||||
|
Loop time of 2.10947 on 1 procs for 30000 steps with 420 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.71534 (81.3161)
|
||||||
|
Neigh time (%) = 0.0708265 (3.35755)
|
||||||
|
Comm time (%) = 0.0313859 (1.48786)
|
||||||
|
Outpt time (%) = 0.00027895 (0.0132237)
|
||||||
|
Other time (%) = 0.291641 (13.8253)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 105 ave 105 max 105 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3569 ave 3569 max 3569 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3569
|
||||||
|
Ave neighs/atom = 8.49762
|
||||||
|
Neighbor list builds = 641
|
||||||
|
Dangerous builds = 0
|
||||||
176
examples/indent/log.indent.18Feb13.linux.4
Normal file
176
examples/indent/log.indent.18Feb13.linux.4
Normal file
@ -0,0 +1,176 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d indenter simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.9
|
||||||
|
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||||
|
region box block 0 20 0 10 -0.25 0.25
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 420 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
60 atoms in group lower
|
||||||
|
group mobile subtract all lower
|
||||||
|
360 atoms in group mobile
|
||||||
|
set group lower type 2
|
||||||
|
60 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute new mobile temp
|
||||||
|
velocity mobile create 0.2 482748 temp new
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 lower setforce 0.0 0.0 0.0
|
||||||
|
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
||||||
|
|
||||||
|
# run with indenter
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
variable k equal 1000.0/xlat
|
||||||
|
variable y equal "13.0*ylat - step*dt*0.02*ylat"
|
||||||
|
|
||||||
|
fix 4 all indent $k sphere 10 v_y 0 5.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 v_y 0 5.0
|
||||||
|
fix 5 all enforce2d
|
||||||
|
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify temp new
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 250 dump.indent
|
||||||
|
|
||||||
|
#dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 30000
|
||||||
|
Memory usage per processor = 2.06495 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333
|
||||||
|
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20448672 441.83732
|
||||||
|
2000 0.11519605 -3.0960246 0 -2.9975594 -0.38133491 442.33058
|
||||||
|
3000 0.11367906 -3.0839597 0 -2.9867912 -0.42579765 444.59119
|
||||||
|
4000 0.11618844 -3.0860897 0 -2.9867762 -0.041580916 439.84614
|
||||||
|
5000 0.11327789 -3.0848614 0 -2.9880358 -0.48898867 446.19202
|
||||||
|
6000 0.12058424 -3.0869438 0 -2.983873 0.011477134 440.56887
|
||||||
|
7000 0.11772522 -3.0833477 0 -2.9827207 -0.090378245 442.56787
|
||||||
|
8000 0.12533514 -3.0970033 0 -2.9898715 0.13263189 441.23478
|
||||||
|
9000 0.1198683 -3.0867062 0 -2.9842473 0.34046664 439.4706
|
||||||
|
10000 0.12234014 -3.0835007 0 -2.9789291 0.28399731 441.94307
|
||||||
|
11000 0.11082436 -3.0754796 0 -2.9807511 0.62194284 441.32012
|
||||||
|
12000 0.10842719 -3.0646379 0 -2.9719584 0.65383569 442.64668
|
||||||
|
13000 0.11686417 -3.0600388 0 -2.9601477 1.0041123 438.50135
|
||||||
|
14000 0.12557378 -3.0570017 0 -2.949666 0.85709167 442.10189
|
||||||
|
15000 0.11934084 -3.0498848 0 -2.9478768 1.0392199 451.74396
|
||||||
|
16000 0.12576904 -3.0452178 0 -2.9377152 1.3479499 441.27019
|
||||||
|
17000 0.11546522 -3.0348362 0 -2.936141 1.6318206 439.4846
|
||||||
|
18000 0.12148311 -3.0221147 0 -2.9182755 1.6088802 449.25447
|
||||||
|
19000 0.118843 -3.003677 0 -2.9020946 1.5201603 447.11853
|
||||||
|
20000 0.11165592 -3.0037968 0 -2.9083575 1.4074727 461.75512
|
||||||
|
21000 0.11360385 -2.9898251 0 -2.8927209 1.1326435 473.96384
|
||||||
|
22000 0.12150985 -3.0248097 0 -2.9209477 0.78906514 473.4399
|
||||||
|
23000 0.11900756 -3.0140794 0 -2.9123563 1.2011762 469.94964
|
||||||
|
24000 0.12144629 -3.0209952 0 -2.9171876 0.75868599 473.27056
|
||||||
|
25000 0.12502653 -3.0209271 0 -2.9140592 0.69048742 484.86502
|
||||||
|
26000 0.12040444 -3.021456 0 -2.9185388 0.21874131 486.96835
|
||||||
|
27000 0.11960292 -3.0422633 0 -2.9400313 0.37183014 486.93936
|
||||||
|
28000 0.11652365 -3.0437678 0 -2.9441678 0.65795683 483.2875
|
||||||
|
29000 0.11671309 -3.044343 0 -2.9445811 0.81258278 482.40921
|
||||||
|
30000 0.1220056 -3.0408195 0 -2.9365338 0.8072655 486.26501
|
||||||
|
Loop time of 0.963257 on 4 procs for 30000 steps with 420 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.449727 (46.6882)
|
||||||
|
Neigh time (%) = 0.0182621 (1.89587)
|
||||||
|
Comm time (%) = 0.241803 (25.1026)
|
||||||
|
Outpt time (%) = 0.000499487 (0.051854)
|
||||||
|
Other time (%) = 0.252965 (26.2614)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 120 max 89 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 91.5 ave 98 max 85 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||||
|
Neighs: 904 ave 1090 max 721 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 3616
|
||||||
|
Ave neighs/atom = 8.60952
|
||||||
|
Neighbor list builds = 615
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# run without indenter
|
||||||
|
|
||||||
|
unfix 4
|
||||||
|
run 30000
|
||||||
|
Memory usage per processor = 2.065 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
30000 0.1220056 -3.0408195 0 -2.9365338 0.80726384 486.26601
|
||||||
|
31000 0.11523899 -3.0452254 0 -2.9467235 -0.45196679 488.03016
|
||||||
|
32000 0.11671309 -3.0341159 0 -2.934354 -0.43181326 492.18636
|
||||||
|
33000 0.1222407 -3.0522595 0 -2.9477728 0.0026848443 483.854
|
||||||
|
34000 0.11512572 -3.0460203 0 -2.9476152 -0.21245818 493.13647
|
||||||
|
35000 0.12254508 -3.0524445 0 -2.9476977 -0.40908297 491.35424
|
||||||
|
36000 0.11662073 -3.0476077 0 -2.9479248 -0.00681441 487.04397
|
||||||
|
37000 0.12068279 -3.0633798 0 -2.9602248 -0.42268002 479.44382
|
||||||
|
38000 0.11671309 -3.0719801 0 -2.9722182 -0.37892984 481.83063
|
||||||
|
39000 0.12550174 -3.0797649 0 -2.9724908 -0.20439104 462.53227
|
||||||
|
40000 0.11787623 -3.0733224 0 -2.9725663 -0.34034574 467.47074
|
||||||
|
41000 0.11527048 -3.0710921 0 -2.9725633 -0.34310742 466.58893
|
||||||
|
42000 0.11312036 -3.0799073 0 -2.9832163 -0.19115407 463.84361
|
||||||
|
43000 0.12076996 -3.0752802 0 -2.9720506 -0.45925901 466.21436
|
||||||
|
44000 0.12008601 -3.0854737 0 -2.9828287 -0.42730211 465.06031
|
||||||
|
45000 0.11523031 -3.0813219 0 -2.9828274 -0.25270677 464.6103
|
||||||
|
46000 0.11474818 -3.0809077 0 -2.9828253 -0.42749761 466.13298
|
||||||
|
47000 0.11255445 -3.0789955 0 -2.9827882 -0.21266892 464.50422
|
||||||
|
48000 0.11846657 -3.0840872 0 -2.9828265 -0.26492346 464.59321
|
||||||
|
49000 0.11649089 -3.0718217 0 -2.9722497 -0.42141906 467.89742
|
||||||
|
50000 0.11857682 -3.0736036 0 -2.9722486 -0.1389822 464.85208
|
||||||
|
51000 0.12327382 -3.0776206 0 -2.9722508 -0.30974423 465.46077
|
||||||
|
52000 0.11600223 -3.0823411 0 -2.9831868 -0.45359158 465.40117
|
||||||
|
53000 0.11363768 -3.080283 0 -2.9831499 -0.24565163 464.66219
|
||||||
|
54000 0.11563656 -3.0820291 0 -2.9831873 -0.52399163 465.73246
|
||||||
|
55000 0.10932144 -3.07663 0 -2.9831862 -0.28497633 464.77274
|
||||||
|
56000 0.11442216 -3.0809919 0 -2.9831882 -0.24532139 465.43717
|
||||||
|
57000 0.11466454 -3.0811996 0 -2.9831888 -0.44276747 467.24929
|
||||||
|
58000 0.12266453 -3.0880404 0 -2.9831915 -0.24936044 464.24984
|
||||||
|
59000 0.10932278 -3.0766304 0 -2.9831854 -0.24813701 465.04486
|
||||||
|
60000 0.11984215 -3.0856269 0 -2.9831904 -0.38791762 465.21812
|
||||||
|
Loop time of 0.850555 on 4 procs for 30000 steps with 420 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.43598 (51.2583)
|
||||||
|
Neigh time (%) = 0.0184039 (2.16375)
|
||||||
|
Comm time (%) = 0.251242 (29.5386)
|
||||||
|
Outpt time (%) = 0.000487506 (0.0573163)
|
||||||
|
Other time (%) = 0.144442 (16.9821)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 110 max 96 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||||
|
Nghost: 96 ave 99 max 92 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||||
|
Neighs: 892.75 ave 999 max 763 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 3571
|
||||||
|
Ave neighs/atom = 8.50238
|
||||||
|
Neighbor list builds = 631
|
||||||
|
Dangerous builds = 0
|
||||||
386
examples/indent/log.indent.min.18Feb13.linux.1
Normal file
386
examples/indent/log.indent.min.18Feb13.linux.1
Normal file
@ -0,0 +1,386 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d indenter simulation with minimization instead of dynamics
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.9
|
||||||
|
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||||
|
region box block 0 20 0 10 -0.25 0.25
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 420 atoms
|
||||||
|
|
||||||
|
mass * 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
60 atoms in group lower
|
||||||
|
group mobile subtract all lower
|
||||||
|
360 atoms in group mobile
|
||||||
|
set group lower type 2
|
||||||
|
60 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
fix 2 lower setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
# indenter
|
||||||
|
|
||||||
|
fix 5 all enforce2d
|
||||||
|
|
||||||
|
# minimize with indenter
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
#dump 1 all atom 10 dump.indent
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74074 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
|
||||||
|
10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964
|
||||||
|
20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999
|
||||||
|
30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547
|
||||||
|
40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268
|
||||||
|
50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268
|
||||||
|
60 0 -3.1906458 0 -3.1906458 -0.7837635 435.62268
|
||||||
|
70 0 -3.190782 0 -3.190782 -0.75163367 435.62268
|
||||||
|
74 0 -3.1908431 0 -3.1908431 -0.73877396 435.62268
|
||||||
|
Loop time of 0.0420349 on 1 procs for 74 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-3.17275755126 -3.19084058073 -3.19084306284
|
||||||
|
Force two-norm initial, final = 6.74302 0.560627
|
||||||
|
Force max component initial, final = 1.46877 0.0659033
|
||||||
|
Final line search alpha, max atom move = 0.00643442 0.00042405
|
||||||
|
Iterations, force evaluations = 74 411
|
||||||
|
|
||||||
|
Pair time (%) = 0.0375848 (89.4134)
|
||||||
|
Neigh time (%) = 0.000423908 (1.00847)
|
||||||
|
Comm time (%) = 0.000356674 (0.84852)
|
||||||
|
Outpt time (%) = 6.46114e-05 (0.153709)
|
||||||
|
Other time (%) = 0.00360489 (8.57595)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 95 ave 95 max 95 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3580 ave 3580 max 3580 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3580
|
||||||
|
Ave neighs/atom = 8.52381
|
||||||
|
Neighbor list builds = 4
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
variable k equal 5000.0/xlat
|
||||||
|
variable k1 equal 1000.0/xlat
|
||||||
|
|
||||||
|
fix 4 all indent $k sphere 10 13.0 0 6.0
|
||||||
|
fix 4 all indent 4414.2464345740672798 sphere 10 13.0 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74074 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
74 0 -3.1908431 0 -2.0624129 -0.73807217 436.03689
|
||||||
|
80 0 -3.1521235 0 -3.1418193 -0.26103179 436.03693
|
||||||
|
90 0 -3.172501 0 -3.1715058 -0.36498503 436.19
|
||||||
|
100 0 -3.1770944 0 -3.1759303 -0.36782131 436.15772
|
||||||
|
110 0 -3.179003 0 -3.1778726 -0.34159509 436.07263
|
||||||
|
120 0 -3.1801625 0 -3.1792123 -0.29559493 435.77089
|
||||||
|
130 0 -3.1809815 0 -3.1802941 -0.20023407 434.94204
|
||||||
|
140 0 -3.1811433 0 -3.1804117 -0.18406939 434.72448
|
||||||
|
150 0 -3.1811799 0 -3.1804818 -0.1702338 433.59385
|
||||||
|
153 0 -3.1811948 0 -3.1804962 -0.16741701 434.21648
|
||||||
|
Loop time of 0.0456018 on 1 procs for 79 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-2.06241291025 -3.1804948246 -3.18049620256
|
||||||
|
Force two-norm initial, final = 1731.02 0.685103
|
||||||
|
Force max component initial, final = 1265.65 0.414535
|
||||||
|
Final line search alpha, max atom move = 0.00404562 0.00167705
|
||||||
|
Iterations, force evaluations = 79 395
|
||||||
|
|
||||||
|
Pair time (%) = 0.0360727 (79.1037)
|
||||||
|
Neigh time (%) = 0.00304174 (6.67022)
|
||||||
|
Comm time (%) = 0.00048399 (1.06134)
|
||||||
|
Outpt time (%) = 7.51019e-05 (0.16469)
|
||||||
|
Other time (%) = 0.00592828 (13.0001)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 97 ave 97 max 97 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3588 ave 3588 max 3588 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3588
|
||||||
|
Ave neighs/atom = 8.54286
|
||||||
|
Neighbor list builds = 28
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74074 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
153 0 -3.1811948 0 -0.18603384 -0.16723721 434.68332
|
||||||
|
160 0 -2.9090761 0 -2.6333579 2.1447602 434.68072
|
||||||
|
170 0 -3.0415034 0 -3.0104612 1.5042735 434.66633
|
||||||
|
180 0 -3.0884003 0 -3.0765732 1.2355426 434.76276
|
||||||
|
190 0 -3.0994422 0 -3.0898461 1.1641889 435.42255
|
||||||
|
200 0 -3.1014094 0 -3.0931133 1.1599923 435.3953
|
||||||
|
210 0 -3.1020409 0 -3.0941305 1.1794559 435.3953
|
||||||
|
218 0 -3.1023729 0 -3.0947356 1.2073015 432.67331
|
||||||
|
Loop time of 0.0292969 on 1 procs for 65 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.186033840731 -3.09473282421 -3.09473557651
|
||||||
|
Force two-norm initial, final = 1763.65 6.09015
|
||||||
|
Force max component initial, final = 923.948 2.61452
|
||||||
|
Final line search alpha, max atom move = 4.46936e-05 0.000116852
|
||||||
|
Iterations, force evaluations = 65 254
|
||||||
|
|
||||||
|
Pair time (%) = 0.0235493 (80.3817)
|
||||||
|
Neigh time (%) = 0.00143504 (4.89827)
|
||||||
|
Comm time (%) = 0.000310421 (1.05957)
|
||||||
|
Outpt time (%) = 5.36442e-05 (0.183105)
|
||||||
|
Other time (%) = 0.00394845 (13.4774)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 107 ave 107 max 107 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3643 ave 3643 max 3643 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3643
|
||||||
|
Ave neighs/atom = 8.67381
|
||||||
|
Neighbor list builds = 13
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74074 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
218 0 -3.1023729 0 2.0539539 1.2036101 434.00028
|
||||||
|
220 0 -2.922584 0 0.072390064 2.6056454 433.99932
|
||||||
|
230 0 -2.668658 0 -2.4566172 5.0165208 434.08769
|
||||||
|
240 0 -2.8499593 0 -2.7922824 3.8545046 440.80557
|
||||||
|
250 0 -2.9028377 0 -2.8796686 3.5239894 443.03741
|
||||||
|
260 0 -2.9342094 0 -2.9178605 3.2300832 445.68299
|
||||||
|
270 0 -2.9475355 0 -2.9337224 3.1109551 447.72032
|
||||||
|
280 0 -2.9613325 0 -2.947947 2.9571654 454.25603
|
||||||
|
290 0 -2.9663049 0 -2.9542667 2.8897107 457.30309
|
||||||
|
300 0 -2.9704157 0 -2.9592155 2.8023958 459.42996
|
||||||
|
310 0 -2.9756423 0 -2.968638 2.7521429 459.34867
|
||||||
|
320 0 -2.9978861 0 -2.9890592 2.4949523 461.5362
|
||||||
|
330 0 -3.0142422 0 -3.005417 2.2846994 464.66312
|
||||||
|
340 0 -3.0568662 0 -3.0480922 1.6364098 468.52301
|
||||||
|
350 0 -3.0828602 0 -3.0768519 1.3802145 469.91193
|
||||||
|
360 0 -3.0972929 0 -3.0932153 1.2324673 470.94192
|
||||||
|
370 0 -3.1047044 0 -3.1008857 1.1293681 472.52295
|
||||||
|
380 0 -3.1135319 0 -3.1102574 1.0420821 472.12091
|
||||||
|
390 0 -3.1175222 0 -3.1142918 0.97965377 472.97795
|
||||||
|
400 0 -3.1187338 0 -3.1153334 0.94435659 472.69321
|
||||||
|
405 0 -3.1187791 0 -3.1154874 0.94071059 473.02633
|
||||||
|
Loop time of 0.0786171 on 1 procs for 187 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
2.05395386014 -3.11548504008 -3.11548737402
|
||||||
|
Force two-norm initial, final = 2336.86 2.49306
|
||||||
|
Force max component initial, final = 1033.24 0.56375
|
||||||
|
Final line search alpha, max atom move = 0.000144903 8.16887e-05
|
||||||
|
Iterations, force evaluations = 187 666
|
||||||
|
|
||||||
|
Pair time (%) = 0.0623558 (79.3158)
|
||||||
|
Neigh time (%) = 0.00473833 (6.0271)
|
||||||
|
Comm time (%) = 0.000860453 (1.09449)
|
||||||
|
Outpt time (%) = 0.000171661 (0.218351)
|
||||||
|
Other time (%) = 0.0104909 (13.3443)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 107 ave 107 max 107 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3595 ave 3595 max 3595 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3595
|
||||||
|
Ave neighs/atom = 8.55952
|
||||||
|
Neighbor list builds = 41
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74074 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
405 0 -3.1187791 0 4.1010512 0.94105309 472.85417
|
||||||
|
410 0 -2.7453992 0 -0.76524543 3.787259 472.85546
|
||||||
|
420 0 -2.7371457 0 -2.6599871 4.6557516 474.64255
|
||||||
|
430 0 -2.892462 0 -2.8511282 3.5775445 478.67373
|
||||||
|
440 0 -2.9476659 0 -2.9278211 3.0983273 483.03769
|
||||||
|
450 0 -2.9727004 0 -2.9579624 2.8084683 486.47809
|
||||||
|
460 0 -2.9786493 0 -2.9647184 2.7312126 486.86678
|
||||||
|
470 0 -2.9807767 0 -2.9687015 2.673796 487.8298
|
||||||
|
480 0 -3.0392825 0 -3.0345542 2.0383409 492.60498
|
||||||
|
490 0 -3.0662881 0 -3.0621098 1.883644 492.10824
|
||||||
|
500 0 -3.0724601 0 -3.0676281 1.8280565 492.3841
|
||||||
|
510 0 -3.075659 0 -3.0702097 1.7459651 495.44987
|
||||||
|
520 0 -3.0809152 0 -3.0737087 1.5680112 496.06645
|
||||||
|
530 0 -3.0810409 0 -3.0741347 1.5607276 496.06645
|
||||||
|
531 0 -3.0810434 0 -3.074137 1.5606178 496.06645
|
||||||
|
Loop time of 0.050755 on 1 procs for 126 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
4.10105120882 -3.07413473436 -3.07413697818
|
||||||
|
Force two-norm initial, final = 2883.88 1.27518
|
||||||
|
Force max component initial, final = 1390.55 0.348204
|
||||||
|
Final line search alpha, max atom move = 0.00053786 0.000187285
|
||||||
|
Iterations, force evaluations = 126 428
|
||||||
|
|
||||||
|
Pair time (%) = 0.0400298 (78.8686)
|
||||||
|
Neigh time (%) = 0.00321174 (6.32792)
|
||||||
|
Comm time (%) = 0.000584602 (1.15181)
|
||||||
|
Outpt time (%) = 0.000118732 (0.233932)
|
||||||
|
Other time (%) = 0.00681019 (13.4178)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 116 ave 116 max 116 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3627 ave 3627 max 3627 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3627
|
||||||
|
Ave neighs/atom = 8.63571
|
||||||
|
Neighbor list builds = 28
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74082 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
531 0 -3.0810434 0 -2.5600032 1.559876 496.30236
|
||||||
|
540 0 -2.9988642 0 -2.9589658 2.4125155 496.35337
|
||||||
|
550 0 -3.0017228 0 -2.982818 2.4470621 496.37549
|
||||||
|
560 0 -3.0046874 0 -2.9925555 2.453411 496.3319
|
||||||
|
570 0 -3.0168302 0 -3.0055389 2.3718472 496.33107
|
||||||
|
580 0 -3.0242316 0 -3.0138915 2.3381241 496.05165
|
||||||
|
590 0 -3.0305673 0 -3.0205301 2.3109477 496.05561
|
||||||
|
600 0 -3.0356362 0 -3.025277 2.2764986 496.30016
|
||||||
|
609 0 -3.0369089 0 -3.0269096 2.2676135 496.60403
|
||||||
|
Loop time of 0.033392 on 1 procs for 78 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-2.56000317525 -3.02690830486 -3.02690956016
|
||||||
|
Force two-norm initial, final = 489.426 2.96134
|
||||||
|
Force max component initial, final = 235.033 0.826103
|
||||||
|
Final line search alpha, max atom move = 5.90513e-05 4.87825e-05
|
||||||
|
Iterations, force evaluations = 78 288
|
||||||
|
|
||||||
|
Pair time (%) = 0.027077 (81.0883)
|
||||||
|
Neigh time (%) = 0.00139165 (4.16762)
|
||||||
|
Comm time (%) = 0.000361204 (1.08171)
|
||||||
|
Outpt time (%) = 6.8903e-05 (0.206346)
|
||||||
|
Other time (%) = 0.00449324 (13.456)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 119 ave 119 max 119 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3738 ave 3738 max 3738 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3738
|
||||||
|
Ave neighs/atom = 8.9
|
||||||
|
Neighbor list builds = 12
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74082 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
609 0 -3.0369089 0 -2.5275208 2.268159 496.48459
|
||||||
|
610 0 -2.9943277 0 -2.7104758 2.6279836 496.48459
|
||||||
|
620 0 -2.959651 0 -2.910638 3.1184732 496.5361
|
||||||
|
630 0 -2.9557819 0 -2.932758 3.2024498 496.64951
|
||||||
|
640 0 -2.9630829 0 -2.9423137 3.1385711 497.26793
|
||||||
|
650 0 -2.9626746 0 -2.9444066 3.1379819 497.89111
|
||||||
|
660 0 -2.9647438 0 -2.9465018 3.1073974 498.18875
|
||||||
|
662 0 -2.9646671 0 -2.9465373 3.1089922 498.05818
|
||||||
|
Loop time of 0.028291 on 1 procs for 53 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-2.52752080275 -2.94653627582 -2.94653726672
|
||||||
|
Force two-norm initial, final = 465.896 4.03098
|
||||||
|
Force max component initial, final = 202.702 0.934056
|
||||||
|
Final line search alpha, max atom move = 2.52001e-05 2.35383e-05
|
||||||
|
Iterations, force evaluations = 53 234
|
||||||
|
|
||||||
|
Pair time (%) = 0.0224955 (79.5148)
|
||||||
|
Neigh time (%) = 0.00176501 (6.23878)
|
||||||
|
Comm time (%) = 0.000309467 (1.09387)
|
||||||
|
Outpt time (%) = 5.36442e-05 (0.189616)
|
||||||
|
Other time (%) = 0.00366735 (12.963)
|
||||||
|
|
||||||
|
Nlocal: 420 ave 420 max 420 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 119 ave 119 max 119 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3890 ave 3890 max 3890 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3890
|
||||||
|
Ave neighs/atom = 9.2619
|
||||||
|
Neighbor list builds = 15
|
||||||
|
Dangerous builds = 0
|
||||||
383
examples/indent/log.indent.min.18Feb13.linux.4
Normal file
383
examples/indent/log.indent.min.18Feb13.linux.4
Normal file
@ -0,0 +1,383 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d indenter simulation with minimization instead of dynamics
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.9
|
||||||
|
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||||
|
region box block 0 20 0 10 -0.25 0.25
|
||||||
|
create_box 2 box
|
||||||
|
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 420 atoms
|
||||||
|
|
||||||
|
mass * 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
60 atoms in group lower
|
||||||
|
group mobile subtract all lower
|
||||||
|
360 atoms in group mobile
|
||||||
|
set group lower type 2
|
||||||
|
60 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
fix 2 lower setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
# indenter
|
||||||
|
|
||||||
|
fix 5 all enforce2d
|
||||||
|
|
||||||
|
# minimize with indenter
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
#dump 1 all atom 10 dump.indent
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74739 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
|
||||||
|
10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964
|
||||||
|
20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999
|
||||||
|
30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547
|
||||||
|
40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268
|
||||||
|
50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268
|
||||||
|
60 0 -3.1906458 0 -3.1906458 -0.78376348 435.62268
|
||||||
|
70 0 -3.190782 0 -3.190782 -0.75163367 435.62268
|
||||||
|
74 0 -3.1908431 0 -3.1908431 -0.73877366 435.62268
|
||||||
|
Loop time of 0.0185711 on 4 procs for 74 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-3.17275755126 -3.19084058192 -3.19084306553
|
||||||
|
Force two-norm initial, final = 6.74302 0.560405
|
||||||
|
Force max component initial, final = 1.46877 0.0658777
|
||||||
|
Final line search alpha, max atom move = 0.00643452 0.000423891
|
||||||
|
Iterations, force evaluations = 74 411
|
||||||
|
|
||||||
|
Pair time (%) = 0.00969809 (52.2215)
|
||||||
|
Neigh time (%) = 0.000124156 (0.668547)
|
||||||
|
Comm time (%) = 0.00429964 (23.1523)
|
||||||
|
Outpt time (%) = 0.000114322 (0.61559)
|
||||||
|
Other time (%) = 0.00433487 (23.342)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 110 max 99 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 84 ave 90 max 79 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||||
|
Neighs: 895 ave 909 max 887 min
|
||||||
|
Histogram: 1 1 1 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 3580
|
||||||
|
Ave neighs/atom = 8.52381
|
||||||
|
Neighbor list builds = 4
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
variable k equal 5000.0/xlat
|
||||||
|
variable k1 equal 1000.0/xlat
|
||||||
|
|
||||||
|
fix 4 all indent $k sphere 10 13.0 0 6.0
|
||||||
|
fix 4 all indent 4414.2464345740672798 sphere 10 13.0 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74739 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
74 0 -3.1908431 0 -2.0624137 -0.73807188 436.03689
|
||||||
|
80 0 -3.1521235 0 -3.1418193 -0.26103149 436.03693
|
||||||
|
90 0 -3.1725009 0 -3.1715057 -0.36498447 436.19
|
||||||
|
100 0 -3.1770919 0 -3.1759284 -0.3678025 436.15756
|
||||||
|
110 0 -3.1795983 0 -3.1785044 -0.32326426 436.06295
|
||||||
|
120 0 -3.180804 0 -3.180035 -0.20918127 435.18508
|
||||||
|
130 0 -3.1809911 0 -3.1802835 -0.19952206 435.02873
|
||||||
|
140 0 -3.1812658 0 -3.1804986 -0.15366344 433.51948
|
||||||
|
146 0 -3.1812455 0 -3.1805445 -0.14836947 435.0937
|
||||||
|
Loop time of 0.0166457 on 4 procs for 72 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-2.06241374157 -3.18054133059 -3.18054446743
|
||||||
|
Force two-norm initial, final = 1731.02 0.676007
|
||||||
|
Force max component initial, final = 1265.65 0.173903
|
||||||
|
Final line search alpha, max atom move = 0.00387145 0.000673254
|
||||||
|
Iterations, force evaluations = 72 345
|
||||||
|
|
||||||
|
Pair time (%) = 0.00802875 (48.2332)
|
||||||
|
Neigh time (%) = 0.000551105 (3.3108)
|
||||||
|
Comm time (%) = 0.00351822 (21.136)
|
||||||
|
Outpt time (%) = 0.000110805 (0.665669)
|
||||||
|
Other time (%) = 0.00443679 (26.6543)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 112 max 100 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
Nghost: 90 ave 91 max 87 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||||
|
Neighs: 898.5 ave 1008 max 803 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 3594
|
||||||
|
Ave neighs/atom = 8.55714
|
||||||
|
Neighbor list builds = 19
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74739 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
146 0 -3.1812455 0 -0.19421025 -0.14862682 434.34034
|
||||||
|
150 0 -3.014014 0 -2.150849 1.2736554 434.34067
|
||||||
|
160 0 -3.0201036 0 -2.9704071 1.6338013 434.34322
|
||||||
|
170 0 -3.0776968 0 -3.0613388 1.3031997 434.34364
|
||||||
|
180 0 -3.0967588 0 -3.0866334 1.185812 434.57417
|
||||||
|
190 0 -3.1005652 0 -3.0919539 1.1735235 435.17752
|
||||||
|
196 0 -3.1017505 0 -3.0934822 1.1681854 435.17752
|
||||||
|
Loop time of 0.00841713 on 4 procs for 50 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.194210248978 -3.09347927442 -3.09348223433
|
||||||
|
Force two-norm initial, final = 1761.49 4.17181
|
||||||
|
Force max component initial, final = 925.173 0.656203
|
||||||
|
Final line search alpha, max atom move = 6.95708e-05 4.56525e-05
|
||||||
|
Iterations, force evaluations = 50 167
|
||||||
|
|
||||||
|
Pair time (%) = 0.00394958 (46.9232)
|
||||||
|
Neigh time (%) = 0.000289381 (3.438)
|
||||||
|
Comm time (%) = 0.00179011 (21.2674)
|
||||||
|
Outpt time (%) = 7.65324e-05 (0.909245)
|
||||||
|
Other time (%) = 0.00231153 (27.4622)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 112 max 100 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
Nghost: 94.5 ave 97 max 93 min
|
||||||
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||||
|
Neighs: 917 ave 1007 max 843 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 3668
|
||||||
|
Ave neighs/atom = 8.73333
|
||||||
|
Neighbor list builds = 10
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74739 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
196 0 -3.1017505 0 2.1127939 1.1697142 434.60875
|
||||||
|
200 0 -2.7394854 0 -1.0892906 4.0022866 434.60573
|
||||||
|
210 0 -2.7544814 0 -2.577826 4.4044049 436.48892
|
||||||
|
220 0 -2.8579353 0 -2.8074636 3.7797411 439.87258
|
||||||
|
230 0 -2.9022246 0 -2.8784961 3.4815054 443.63873
|
||||||
|
240 0 -2.9305421 0 -2.9126522 3.231004 445.10785
|
||||||
|
250 0 -2.9448077 0 -2.9342638 3.1031101 445.46452
|
||||||
|
260 0 -2.9566418 0 -2.9487878 2.9442714 447.34888
|
||||||
|
270 0 -2.9806907 0 -2.9726111 2.6656874 451.60358
|
||||||
|
280 0 -3.013399 0 -3.0078799 2.3761456 454.60159
|
||||||
|
288 0 -3.0156794 0 -3.0100369 2.3561703 454.47086
|
||||||
|
Loop time of 0.0147963 on 4 procs for 92 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
2.11279386005 -3.01003409316 -3.01003689972
|
||||||
|
Force two-norm initial, final = 2354.19 10.6992
|
||||||
|
Force max component initial, final = 1030.75 2.3669
|
||||||
|
Final line search alpha, max atom move = 1.01822e-05 2.41002e-05
|
||||||
|
Iterations, force evaluations = 92 281
|
||||||
|
|
||||||
|
Pair time (%) = 0.00680196 (45.9708)
|
||||||
|
Neigh time (%) = 0.00072515 (4.9009)
|
||||||
|
Comm time (%) = 0.00309056 (20.8874)
|
||||||
|
Outpt time (%) = 0.000139892 (0.945456)
|
||||||
|
Other time (%) = 0.00403869 (27.2954)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 112 max 100 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
Nghost: 96.5 ave 103 max 92 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
Neighs: 944.25 ave 1053 max 860 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 3777
|
||||||
|
Ave neighs/atom = 8.99286
|
||||||
|
Neighbor list builds = 24
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74739 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
288 0 -3.0156794 0 7.1171473 2.355068 454.68358
|
||||||
|
290 0 -2.8452078 0 3.5864588 3.6837591 454.68269
|
||||||
|
300 0 -2.4748788 0 -2.0951207 7.152968 454.65604
|
||||||
|
310 0 -2.6443354 0 -2.5599454 6.2206133 455.36549
|
||||||
|
320 0 -2.7292243 0 -2.6964225 5.5582308 460.64087
|
||||||
|
330 0 -2.843175 0 -2.8202032 4.6449932 462.86057
|
||||||
|
340 0 -2.8828279 0 -2.8618415 4.2245783 464.4721
|
||||||
|
350 0 -2.9314767 0 -2.9140209 3.6424349 466.8869
|
||||||
|
360 0 -2.951292 0 -2.9358399 3.4517327 467.05453
|
||||||
|
370 0 -2.9671005 0 -2.9510401 3.2998677 468.38052
|
||||||
|
380 0 -2.973776 0 -2.957996 3.230072 468.91123
|
||||||
|
390 0 -2.9835714 0 -2.9670369 3.1601977 468.84333
|
||||||
|
400 0 -2.9932702 0 -2.977073 3.0661142 469.96757
|
||||||
|
410 0 -2.9973126 0 -2.9803761 3.0064502 470.35978
|
||||||
|
420 0 -2.9984004 0 -2.9811103 2.9742432 471.20047
|
||||||
|
422 0 -2.9983819 0 -2.981117 2.9743994 471.20047
|
||||||
|
Loop time of 0.0254161 on 4 procs for 134 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
7.11714730709 -2.98111566909 -2.9811169746
|
||||||
|
Force two-norm initial, final = 3561.96 4.0693
|
||||||
|
Force max component initial, final = 1428.53 0.756423
|
||||||
|
Final line search alpha, max atom move = 3.21187e-05 2.42953e-05
|
||||||
|
Iterations, force evaluations = 134 463
|
||||||
|
|
||||||
|
Pair time (%) = 0.0113537 (44.6711)
|
||||||
|
Neigh time (%) = 0.00104672 (4.11832)
|
||||||
|
Comm time (%) = 0.00635916 (25.0202)
|
||||||
|
Outpt time (%) = 0.0002473 (0.973003)
|
||||||
|
Other time (%) = 0.00640929 (25.2174)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 121 max 90 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 95.5 ave 104 max 88 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||||
|
Neighs: 967.75 ave 1191 max 736 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 3871
|
||||||
|
Ave neighs/atom = 9.21667
|
||||||
|
Neighbor list builds = 34
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74739 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
422 0 -2.9983819 0 -2.4247091 2.9762147 470.91305
|
||||||
|
430 0 -2.8725327 0 -2.7997215 4.0925928 470.95669
|
||||||
|
440 0 -2.8860983 0 -2.8443512 4.0556536 471.30395
|
||||||
|
450 0 -2.8837107 0 -2.8563971 4.0876009 472.28454
|
||||||
|
460 0 -2.8868229 0 -2.8612818 4.042484 472.6945
|
||||||
|
468 0 -2.8890509 0 -2.8626462 4.0096607 473.44277
|
||||||
|
Loop time of 0.01213 on 4 procs for 46 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-2.42470908136 -2.86264581787 -2.86264619706
|
||||||
|
Force two-norm initial, final = 508.719 7.57495
|
||||||
|
Force max component initial, final = 211.612 1.10056
|
||||||
|
Final line search alpha, max atom move = 2.77182e-06 3.05057e-06
|
||||||
|
Iterations, force evaluations = 46 222
|
||||||
|
|
||||||
|
Pair time (%) = 0.00546134 (45.0233)
|
||||||
|
Neigh time (%) = 0.000517488 (4.26617)
|
||||||
|
Comm time (%) = 0.00317794 (26.199)
|
||||||
|
Outpt time (%) = 6.56247e-05 (0.541011)
|
||||||
|
Other time (%) = 0.00290763 (23.9706)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 123 max 88 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||||
|
Nghost: 95.5 ave 106 max 86 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||||
|
Neighs: 1004 ave 1271 max 753 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 4016
|
||||||
|
Ave neighs/atom = 9.5619
|
||||||
|
Neighbor list builds = 17
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
|
||||||
|
fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0
|
||||||
|
fix_modify 4 energy yes
|
||||||
|
minimize 1.0e-6 1.0e-6 1000 1000
|
||||||
|
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
|
||||||
|
Memory usage per processor = 2.74739 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
468 0 -2.8890509 0 -2.0764903 4.0180938 472.44912
|
||||||
|
470 0 -2.7914459 0 -2.3905312 4.7967051 472.46115
|
||||||
|
480 0 -2.7374378 0 -2.674199 5.4568225 472.70395
|
||||||
|
490 0 -2.7641101 0 -2.7357867 5.3643096 473.39917
|
||||||
|
500 0 -2.8122727 0 -2.7926853 4.9786461 476.90111
|
||||||
|
510 0 -2.8299101 0 -2.8085767 4.8165377 477.93893
|
||||||
|
520 0 -2.8372309 0 -2.8152964 4.7547052 477.58292
|
||||||
|
530 0 -2.8458557 0 -2.8231473 4.6583621 478.4087
|
||||||
|
540 0 -2.8526532 0 -2.8288639 4.5400358 479.19239
|
||||||
|
550 0 -2.860019 0 -2.8344544 4.3930149 480.37372
|
||||||
|
560 0 -2.8650984 0 -2.8392003 4.281231 481.26478
|
||||||
|
570 0 -2.866992 0 -2.8408512 4.2365878 481.90908
|
||||||
|
580 0 -2.8755764 0 -2.8483339 4.1011751 482.2041
|
||||||
|
590 0 -2.8840238 0 -2.8553253 4.0171782 482.71323
|
||||||
|
600 0 -2.8862663 0 -2.8575807 3.9798586 482.98348
|
||||||
|
610 0 -2.8866507 0 -2.8579501 3.9731951 482.98348
|
||||||
|
620 0 -2.886874 0 -2.8582838 3.9636254 482.98348
|
||||||
|
630 0 -2.8870022 0 -2.8583814 3.9532999 482.98348
|
||||||
|
636 0 -2.8869652 0 -2.8584222 3.9529206 482.98348
|
||||||
|
Loop time of 0.0376098 on 4 procs for 168 steps with 420 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-2.07649028348 -2.85842008708 -2.85842218639
|
||||||
|
Force two-norm initial, final = 599.704 0.654213
|
||||||
|
Force max component initial, final = 247.322 0.0812675
|
||||||
|
Final line search alpha, max atom move = 0.000673498 5.47335e-05
|
||||||
|
Iterations, force evaluations = 168 730
|
||||||
|
|
||||||
|
Pair time (%) = 0.0181205 (48.1802)
|
||||||
|
Neigh time (%) = 0.000626683 (1.66628)
|
||||||
|
Comm time (%) = 0.0094232 (25.0552)
|
||||||
|
Outpt time (%) = 0.000270963 (0.720457)
|
||||||
|
Other time (%) = 0.00916851 (24.378)
|
||||||
|
|
||||||
|
Nlocal: 105 ave 121 max 88 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 95.5 ave 105 max 85 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||||
|
Neighs: 1018 ave 1248 max 793 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 4072
|
||||||
|
Ave neighs/atom = 9.69524
|
||||||
|
Neighbor list builds = 20
|
||||||
|
Dangerous builds = 0
|
||||||
63
examples/meam/log.meam.18Feb13.linux.1
Normal file
63
examples/meam/log.meam.18Feb13.linux.1
Normal file
@ -0,0 +1,63 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Test of MEAM potential for SiC system
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
read_data data.meam
|
||||||
|
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
128 atoms
|
||||||
|
|
||||||
|
pair_style meam
|
||||||
|
pair_coeff * * library.meam Si C SiC.meam Si C
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 10
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
thermo 10
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
#dump 1 all atom 50 dump.meam
|
||||||
|
|
||||||
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3 element Si C
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 5.10826 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0 -636.38121 0 -636.38121 -76571.819
|
||||||
|
10 1807.8862 -666.21959 0 -636.54126 -150571.49
|
||||||
|
20 1932.4467 -668.2581 0 -636.53498 -120223.52
|
||||||
|
30 1951.3652 -668.58139 0 -636.54771 -100508.4
|
||||||
|
40 2172.5974 -672.22715 0 -636.5617 -110753.34
|
||||||
|
50 2056.9149 -670.33108 0 -636.56468 -105418.07
|
||||||
|
60 1947.9564 -668.52788 0 -636.55015 -111413.04
|
||||||
|
70 1994.7712 -669.28849 0 -636.54225 -109645.76
|
||||||
|
80 2126.0903 -671.43755 0 -636.53557 -97475.831
|
||||||
|
90 2065.755 -670.4349 0 -636.52338 -95858.837
|
||||||
|
100 2051.4553 -670.20799 0 -636.53122 -107068.9
|
||||||
|
Loop time of 0.0824008 on 1 procs for 100 steps with 128 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0791755 (96.0858)
|
||||||
|
Neigh time (%) = 0.00218797 (2.65527)
|
||||||
|
Comm time (%) = 0.000564575 (0.685157)
|
||||||
|
Outpt time (%) = 0.000112295 (0.136279)
|
||||||
|
Other time (%) = 0.000360489 (0.437482)
|
||||||
|
|
||||||
|
Nlocal: 128 ave 128 max 128 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 543 ave 543 max 543 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 1526 ave 1526 max 1526 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 3052 ave 3052 max 3052 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3052
|
||||||
|
Ave neighs/atom = 23.8438
|
||||||
|
Neighbor list builds = 10
|
||||||
|
Dangerous builds = 10
|
||||||
63
examples/meam/log.meam.18Feb13.linux.4
Normal file
63
examples/meam/log.meam.18Feb13.linux.4
Normal file
@ -0,0 +1,63 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Test of MEAM potential for SiC system
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
read_data data.meam
|
||||||
|
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
128 atoms
|
||||||
|
|
||||||
|
pair_style meam
|
||||||
|
pair_coeff * * library.meam Si C SiC.meam Si C
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 10
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
thermo 10
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
#dump 1 all atom 50 dump.meam
|
||||||
|
|
||||||
|
#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3 element Si C
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 4.99308 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0 -636.38121 0 -636.38121 -76571.819
|
||||||
|
10 1807.8862 -666.21959 0 -636.54126 -150571.49
|
||||||
|
20 1932.4467 -668.2581 0 -636.53498 -120223.52
|
||||||
|
30 1951.3652 -668.58139 0 -636.54771 -100508.4
|
||||||
|
40 2172.5974 -672.22715 0 -636.5617 -110753.34
|
||||||
|
50 2056.9149 -670.33108 0 -636.56468 -105418.07
|
||||||
|
60 1947.9564 -668.52788 0 -636.55015 -111413.04
|
||||||
|
70 1994.7712 -669.28849 0 -636.54225 -109645.76
|
||||||
|
80 2126.0903 -671.43755 0 -636.53557 -97475.831
|
||||||
|
90 2065.755 -670.4349 0 -636.52338 -95858.837
|
||||||
|
100 2051.4553 -670.20799 0 -636.53122 -107068.9
|
||||||
|
Loop time of 0.0363526 on 4 procs for 100 steps with 128 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0321491 (88.437)
|
||||||
|
Neigh time (%) = 0.00059098 (1.62569)
|
||||||
|
Comm time (%) = 0.00310814 (8.55)
|
||||||
|
Outpt time (%) = 0.000262499 (0.722092)
|
||||||
|
Other time (%) = 0.000241816 (0.665196)
|
||||||
|
|
||||||
|
Nlocal: 32 ave 36 max 30 min
|
||||||
|
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 293.75 ave 305 max 285 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||||
|
Neighs: 381.5 ave 413 max 334 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||||
|
FullNghs: 763 ave 866 max 678 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 3052
|
||||||
|
Ave neighs/atom = 23.8438
|
||||||
|
Neighbor list builds = 10
|
||||||
|
Dangerous builds = 10
|
||||||
169
examples/meam/log.meam.shear.18Feb13.linux.1
Normal file
169
examples/meam/log.meam.shear.18Feb13.linux.1
Normal file
@ -0,0 +1,169 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d metal shear simulation
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
lattice fcc 3.52
|
||||||
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||||
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||||
|
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1912 atoms
|
||||||
|
|
||||||
|
pair_style meam
|
||||||
|
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
region lower block INF INF INF 0.9 INF INF
|
||||||
|
region upper block INF INF 6.1 INF INF INF
|
||||||
|
group lower region lower
|
||||||
|
264 atoms in group lower
|
||||||
|
group upper region upper
|
||||||
|
264 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
528 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
1384 atoms in group mobile
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
264 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
264 settings made for type
|
||||||
|
|
||||||
|
# void
|
||||||
|
|
||||||
|
#region void cylinder z 8 5 2.5 INF INF
|
||||||
|
#delete_atoms region void
|
||||||
|
|
||||||
|
# temp controllers
|
||||||
|
|
||||||
|
compute new3d mobile temp
|
||||||
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
velocity mobile create 300.0 5812775 temp new3d
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new3d
|
||||||
|
|
||||||
|
thermo 25
|
||||||
|
thermo_modify temp new3d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 6.78767 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
|
||||||
|
25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02
|
||||||
|
50 300 -8149.7654 0 -8096.1353 10633.141 19684.382
|
||||||
|
75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745
|
||||||
|
100 300 -8173.6884 0 -8120.0584 5952.521 19886.589
|
||||||
|
Loop time of 1.5859 on 1 procs for 100 steps with 1912 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.56483 (98.6714)
|
||||||
|
Neigh time (%) = 0.0144849 (0.913355)
|
||||||
|
Comm time (%) = 0.00155544 (0.0980796)
|
||||||
|
Outpt time (%) = 6.19888e-05 (0.00390875)
|
||||||
|
Other time (%) = 0.0049684 (0.313286)
|
||||||
|
|
||||||
|
Nlocal: 1912 ave 1912 max 1912 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1672 ave 1672 max 1672 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 23806 ave 23806 max 23806 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 47612 ave 47612 max 47612 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 47612
|
||||||
|
Ave neighs/atom = 24.9017
|
||||||
|
Neighbor list builds = 5
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# shear
|
||||||
|
|
||||||
|
velocity upper set 1.0 0 0
|
||||||
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new2d
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.meam.shear
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_modify temp new2d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 3000
|
||||||
|
Memory usage per processor = 6.96425 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 300.50853 -8173.6884 0 -8137.8874 4992.9811 19894.297
|
||||||
|
100 292.0799 -8177.7235 0 -8142.9266 2566.6872 19871.516
|
||||||
|
200 306.71233 -8177.1504 0 -8140.6103 872.78764 20047.2
|
||||||
|
300 295.7806 -8172.9505 0 -8137.7127 -1053.769 20091.657
|
||||||
|
400 309.18439 -8169.6374 0 -8132.8028 -1784.5443 20122.178
|
||||||
|
500 304.51122 -8163.9147 0 -8127.6369 -160.26993 20183.44
|
||||||
|
600 300 -8158.55 0 -8122.8096 1555.2344 20279.887
|
||||||
|
700 304.32794 -8149.4746 0 -8113.2185 3700.5984 20430.504
|
||||||
|
800 304.79621 -8138.8368 0 -8102.5249 3721.6015 20510.74
|
||||||
|
900 303.87706 -8128.16 0 -8091.9576 4387.1435 20638.992
|
||||||
|
1000 300 -8113.4908 0 -8077.7503 6186.7017 20755.029
|
||||||
|
1100 306.13485 -8097.1731 0 -8060.7018 8904.6623 20879.616
|
||||||
|
1200 309.15674 -8081.8589 0 -8045.0276 10523.683 20996.875
|
||||||
|
1300 304.48415 -8064.5597 0 -8028.2851 10063.026 21126.348
|
||||||
|
1400 300 -8046.7606 0 -8011.0202 10972.46 21238.721
|
||||||
|
1500 300 -8041.3545 0 -8005.614 11939.553 21374.301
|
||||||
|
1600 309.60382 -8035.2271 0 -7998.3425 11340.231 21530.1
|
||||||
|
1700 300 -8029.1688 0 -7993.4284 11298.984 21635.492
|
||||||
|
1800 300 -8034.2178 0 -7998.4773 9635.8998 21737.07
|
||||||
|
1900 299.69156 -8037.3123 0 -8001.6086 6094.2811 21857.993
|
||||||
|
2000 308.23519 -8030.0074 0 -7993.2859 3176.5086 21983.182
|
||||||
|
2100 300 -8031.5977 0 -7995.8573 1352.4566 22112.054
|
||||||
|
2200 300 -8039.3918 0 -8003.6514 2078.9229 22231.755
|
||||||
|
2300 305.77226 -8038.7518 0 -8002.3237 3408.6101 22345.35
|
||||||
|
2400 300 -8034.7719 0 -7999.0314 5324.2456 22468.716
|
||||||
|
2500 300 -8034.9187 0 -7999.1782 7770.9385 22588.417
|
||||||
|
2600 300 -8034.3037 0 -7998.5633 10402.367 22709.34
|
||||||
|
2700 304.22676 -8032.9652 0 -7996.7213 11603.947 22840.035
|
||||||
|
2800 306.55646 -8032.2292 0 -7995.7077 10585.627 22959.736
|
||||||
|
2900 304.12756 -8031.7372 0 -7995.505 7574.3331 23087.988
|
||||||
|
3000 301.87833 -8033.9958 0 -7998.0316 4111.4578 23197.918
|
||||||
|
Loop time of 50.5684 on 1 procs for 3000 steps with 1912 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 49.7489 (98.3795)
|
||||||
|
Neigh time (%) = 0.619643 (1.22536)
|
||||||
|
Comm time (%) = 0.0495932 (0.0980715)
|
||||||
|
Outpt time (%) = 0.000526667 (0.00104149)
|
||||||
|
Other time (%) = 0.149708 (0.29605)
|
||||||
|
|
||||||
|
Nlocal: 1912 ave 1912 max 1912 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1657 ave 1657 max 1657 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 23337 ave 23337 max 23337 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 46674 ave 46674 max 46674 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 46674
|
||||||
|
Ave neighs/atom = 24.4111
|
||||||
|
Neighbor list builds = 219
|
||||||
|
Dangerous builds = 0
|
||||||
169
examples/meam/log.meam.shear.18Feb13.linux.4
Normal file
169
examples/meam/log.meam.shear.18Feb13.linux.4
Normal file
@ -0,0 +1,169 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d metal shear simulation
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
lattice fcc 3.52
|
||||||
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||||
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
|
||||||
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||||
|
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1912 atoms
|
||||||
|
|
||||||
|
pair_style meam
|
||||||
|
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
region lower block INF INF INF 0.9 INF INF
|
||||||
|
region upper block INF INF 6.1 INF INF INF
|
||||||
|
group lower region lower
|
||||||
|
264 atoms in group lower
|
||||||
|
group upper region upper
|
||||||
|
264 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
528 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
1384 atoms in group mobile
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
264 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
264 settings made for type
|
||||||
|
|
||||||
|
# void
|
||||||
|
|
||||||
|
#region void cylinder z 8 5 2.5 INF INF
|
||||||
|
#delete_atoms region void
|
||||||
|
|
||||||
|
# temp controllers
|
||||||
|
|
||||||
|
compute new3d mobile temp
|
||||||
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
velocity mobile create 300.0 5812775 temp new3d
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new3d
|
||||||
|
|
||||||
|
thermo 25
|
||||||
|
thermo_modify temp new3d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 5.9664 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02
|
||||||
|
25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02
|
||||||
|
50 300 -8150.0685 0 -8096.4384 10317.407 19685.743
|
||||||
|
75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814
|
||||||
|
100 300 -8176.5141 0 -8122.884 4162.2559 19873.327
|
||||||
|
Loop time of 0.435571 on 4 procs for 100 steps with 1912 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.421216 (96.7044)
|
||||||
|
Neigh time (%) = 0.00371981 (0.854007)
|
||||||
|
Comm time (%) = 0.00860035 (1.9745)
|
||||||
|
Outpt time (%) = 8.96454e-05 (0.0205811)
|
||||||
|
Other time (%) = 0.00194496 (0.446531)
|
||||||
|
|
||||||
|
Nlocal: 478 ave 492 max 465 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||||
|
Nghost: 809 ave 822 max 795 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||||
|
Neighs: 5916 ave 6133 max 5658 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||||
|
FullNghs: 11832 ave 12277 max 11299 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 47328
|
||||||
|
Ave neighs/atom = 24.7531
|
||||||
|
Neighbor list builds = 5
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# shear
|
||||||
|
|
||||||
|
velocity upper set 1.0 0 0
|
||||||
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new2d
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.meam.shear
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_modify temp new2d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 3000
|
||||||
|
Memory usage per processor = 6.01067 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 295.42794 -8176.5141 0 -8141.3183 3169.3113 19886.93
|
||||||
|
100 292.02876 -8176.5475 0 -8141.7567 -826.45881 19918.758
|
||||||
|
200 306.10676 -8176.7837 0 -8140.3158 -1371.1065 19948.794
|
||||||
|
300 300 -8172.6378 0 -8136.8974 -1736.2602 20086.712
|
||||||
|
400 306.48529 -8168.4581 0 -8131.9451 -957.8783 20111.985
|
||||||
|
500 309.89005 -8166.3097 0 -8129.391 -1024.7828 20200.517
|
||||||
|
600 302.35862 -8157.8008 0 -8121.7794 540.69714 20316.092
|
||||||
|
700 292.46062 -8149.9463 0 -8115.1041 1709.248 20448.424
|
||||||
|
800 306.03297 -8139.326 0 -8102.8669 4197.3195 20522.955
|
||||||
|
900 302.01714 -8127.2712 0 -8091.2905 6337.0018 20634.106
|
||||||
|
1000 300 -8112.4155 0 -8076.675 7383.2425 20759.915
|
||||||
|
1100 303.06207 -8097.0321 0 -8060.9268 7921.3462 20879.616
|
||||||
|
1200 300.99295 -8079.4118 0 -8043.5531 10534.001 20995.654
|
||||||
|
1300 300 -8065.6269 0 -8029.8865 10683.83 21125.127
|
||||||
|
1400 300 -8050.6108 0 -8014.8704 9586.4735 21255.821
|
||||||
|
1500 300 -8041.9686 0 -8006.2281 9655.7424 21365.751
|
||||||
|
1600 308.48003 -8031.9005 0 -7995.1498 10878.449 21496.446
|
||||||
|
1700 300 -8018.8868 0 -7983.1463 11313.466 21610.04
|
||||||
|
1800 300 -8011.819 0 -7976.0786 11545.414 21730.963
|
||||||
|
1900 300 -8008.9295 0 -7973.1891 9195.9922 21861.658
|
||||||
|
2000 300 -8013.4803 0 -7977.7399 5835.8211 21977.695
|
||||||
|
2100 300 -8024.1289 0 -7988.3885 1247.1291 22107.168
|
||||||
|
2200 300 -8035.3879 0 -7999.6475 755.15155 22219.541
|
||||||
|
2300 300 -8039.784 0 -8004.0436 990.04968 22355.121
|
||||||
|
2400 300 -8044.0207 0 -8008.2803 -798.93073 22469.937
|
||||||
|
2500 300 -8045.7015 0 -8009.9611 -2282.7 22588.417
|
||||||
|
2600 309.16599 -8043.0604 0 -8006.228 -1333.726 22713.005
|
||||||
|
2700 297.78976 -8035.0476 0 -7999.5705 -1819.5883 22842.478
|
||||||
|
2800 306.30156 -8029.889 0 -7993.3979 -155.02495 22962.179
|
||||||
|
2900 300 -8028.0102 0 -7992.2698 731.08083 23083.102
|
||||||
|
3000 300 -8025.8905 0 -7990.15 2169.2725 23200.361
|
||||||
|
Loop time of 13.8874 on 4 procs for 3000 steps with 1912 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 13.3529 (96.1508)
|
||||||
|
Neigh time (%) = 0.161529 (1.16313)
|
||||||
|
Comm time (%) = 0.316078 (2.276)
|
||||||
|
Outpt time (%) = 0.000714779 (0.00514694)
|
||||||
|
Other time (%) = 0.0562313 (0.404907)
|
||||||
|
|
||||||
|
Nlocal: 478 ave 511 max 445 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 787.5 ave 833 max 753 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
Neighs: 5805 ave 6124 max 5486 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||||
|
FullNghs: 11610 ave 12225 max 11027 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 46440
|
||||||
|
Ave neighs/atom = 24.2887
|
||||||
|
Neighbor list builds = 222
|
||||||
|
Dangerous builds = 0
|
||||||
60
examples/melt/log.melt.18Feb13.linux.1
Normal file
60
examples/melt/log.melt.18Feb13.linux.1
Normal file
@ -0,0 +1,60 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d Lennard-Jones melt
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||||
|
region box block 0 10 0 10 0 10
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 4000 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 3.0 87287
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
#dump id all atom 50 dump.melt
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
run 250
|
||||||
|
Memory usage per processor = 2.37286 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
||||||
|
50 1.6758903 -4.7955425 0 -2.2823355 5.670064
|
||||||
|
100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
|
||||||
|
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
|
||||||
|
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
|
||||||
|
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
|
||||||
|
Loop time of 0.722158 on 1 procs for 250 steps with 4000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.609933 (84.4598)
|
||||||
|
Neigh time (%) = 0.0793972 (10.9944)
|
||||||
|
Comm time (%) = 0.0139024 (1.92512)
|
||||||
|
Outpt time (%) = 9.27448e-05 (0.0128427)
|
||||||
|
Other time (%) = 0.0188324 (2.6078)
|
||||||
|
|
||||||
|
Nlocal: 4000 ave 4000 max 4000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 5499 ave 5499 max 5499 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 151513 ave 151513 max 151513 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 151513
|
||||||
|
Ave neighs/atom = 37.8783
|
||||||
|
Neighbor list builds = 12
|
||||||
|
Dangerous builds = 0
|
||||||
60
examples/melt/log.melt.18Feb13.linux.4
Normal file
60
examples/melt/log.melt.18Feb13.linux.4
Normal file
@ -0,0 +1,60 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d Lennard-Jones melt
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||||
|
region box block 0 10 0 10 0 10
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 4000 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 3.0 87287
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify every 20 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
#dump id all atom 50 dump.melt
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
run 250
|
||||||
|
Memory usage per processor = 1.89067 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
||||||
|
50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
|
||||||
|
100 1.6503357 -4.756014 0 -2.2811293 5.8050524
|
||||||
|
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
|
||||||
|
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
|
||||||
|
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
|
||||||
|
Loop time of 0.214934 on 4 procs for 250 steps with 4000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.159902 (74.3957)
|
||||||
|
Neigh time (%) = 0.021036 (9.78721)
|
||||||
|
Comm time (%) = 0.0281214 (13.0837)
|
||||||
|
Outpt time (%) = 0.000122249 (0.0568775)
|
||||||
|
Other time (%) = 0.00575262 (2.67646)
|
||||||
|
|
||||||
|
Nlocal: 1000 ave 1010 max 982 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||||
|
Nghost: 2703.75 ave 2713 max 2689 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||||
|
Neighs: 37915.5 ave 39239 max 36193 min
|
||||||
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 151662
|
||||||
|
Ave neighs/atom = 37.9155
|
||||||
|
Neighbor list builds = 12
|
||||||
|
Dangerous builds = 0
|
||||||
209
examples/micelle/log.micelle.18Feb13.linux.1
Normal file
209
examples/micelle/log.micelle.18Feb13.linux.1
Normal file
@ -0,0 +1,209 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d micelle simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
atom_style bond
|
||||||
|
|
||||||
|
# Soft potential push-off
|
||||||
|
|
||||||
|
read_data data.micelle
|
||||||
|
1 = max bonds/atom
|
||||||
|
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
1200 atoms
|
||||||
|
300 bonds
|
||||||
|
2 = max # of 1-2 neighbors
|
||||||
|
1 = max # of 1-3 neighbors
|
||||||
|
1 = max # of 1-4 neighbors
|
||||||
|
2 = max # of special neighbors
|
||||||
|
special_bonds fene
|
||||||
|
2 = max # of 1-2 neighbors
|
||||||
|
2 = max # of special neighbors
|
||||||
|
|
||||||
|
pair_style soft 1.12246
|
||||||
|
pair_coeff * * 0.0 1.12246
|
||||||
|
|
||||||
|
bond_style harmonic
|
||||||
|
bond_coeff 1 50.0 0.75
|
||||||
|
|
||||||
|
velocity all create 0.45 2349852
|
||||||
|
|
||||||
|
variable prefactor equal ramp(1.0,20.0)
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
||||||
|
fix 3 all adapt 1 pair soft a * * v_prefactor
|
||||||
|
fix 4 all enforce2d
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 2.4798 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
||||||
|
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
||||||
|
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
||||||
|
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
||||||
|
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
||||||
|
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
||||||
|
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
||||||
|
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
||||||
|
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
||||||
|
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
||||||
|
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
||||||
|
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
||||||
|
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
||||||
|
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
||||||
|
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
||||||
|
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
||||||
|
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
||||||
|
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
||||||
|
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||||
|
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||||
|
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||||
|
Loop time of 0.16137 on 1 procs for 1000 steps with 1200 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.103494 (64.1344)
|
||||||
|
Bond time (%) = 0.00649524 (4.02506)
|
||||||
|
Neigh time (%) = 0.0191967 (11.8961)
|
||||||
|
Comm time (%) = 0.00400829 (2.48391)
|
||||||
|
Outpt time (%) = 0.000231028 (0.143166)
|
||||||
|
Other time (%) = 0.027945 (17.3174)
|
||||||
|
|
||||||
|
Nlocal: 1200 ave 1200 max 1200 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 195 ave 195 max 195 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 3136 ave 3136 max 3136 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 3136
|
||||||
|
Ave neighs/atom = 2.61333
|
||||||
|
Ave special neighs/atom = 0.5
|
||||||
|
Neighbor list builds = 92
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
|
||||||
|
# Main run
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
|
||||||
|
# solvent/head - full-size and long-range
|
||||||
|
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_coeff 2 2 1.0 1.0 2.5
|
||||||
|
pair_coeff 1 2 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# tail/tail - size-averaged and long-range
|
||||||
|
|
||||||
|
pair_coeff 3 3 1.0 0.75 2.5
|
||||||
|
pair_coeff 4 4 1.0 0.50 2.5
|
||||||
|
pair_coeff 3 4 1.0 0.67 2.5
|
||||||
|
|
||||||
|
# solvent/tail - full-size and repulsive
|
||||||
|
|
||||||
|
pair_coeff 1 3 1.0 1.0 1.12246
|
||||||
|
pair_coeff 1 4 1.0 1.0 1.12246
|
||||||
|
|
||||||
|
# head/tail - size-averaged and repulsive
|
||||||
|
|
||||||
|
pair_coeff 2 3 1.0 0.88 1.12246
|
||||||
|
pair_coeff 2 4 1.0 0.75 1.12246
|
||||||
|
|
||||||
|
thermo 1000
|
||||||
|
|
||||||
|
#dump 1 all atom 2000 dump.micelle
|
||||||
|
|
||||||
|
#dump 1 all image 2000 image.*.jpg type type zoom 1.6
|
||||||
|
#dump_modify 1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 60000
|
||||||
|
Memory usage per processor = 2.63239 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
||||||
|
1000 0.45 -1.9727753 0.058614052 -1.4645362 1.9980678
|
||||||
|
2000 0.45 -2.001583 0.074586381 -1.4773716 1.677722
|
||||||
|
3000 0.45 -2.01376 0.065369685 -1.4987654 1.5672632
|
||||||
|
4000 0.44978364 -2.0284623 0.069543994 -1.5095095 1.3255914
|
||||||
|
5000 0.4515788 -2.0213579 0.063453981 -1.5067015 1.2898067
|
||||||
|
6000 0.44084238 -2.0220208 0.059857725 -1.5216881 1.3664878
|
||||||
|
7000 0.45280746 -2.0465582 0.056091161 -1.538037 1.1247107
|
||||||
|
8000 0.45575503 -2.0556878 0.056250977 -1.5440615 1.2847641
|
||||||
|
9000 0.45541476 -2.0383734 0.062759047 -1.5205791 1.4205644
|
||||||
|
10000 0.43553889 -2.0491499 0.064724759 -1.5492492 1.2479479
|
||||||
|
11000 0.46199123 -2.0775949 0.05294824 -1.5630404 0.91003048
|
||||||
|
12000 0.45116812 -2.0484232 0.065204884 -1.5324262 1.1225658
|
||||||
|
13000 0.44686952 -2.0599878 0.049287713 -1.564203 1.1154998
|
||||||
|
14000 0.45212998 -2.0625951 0.058683349 -1.5521586 0.98441931
|
||||||
|
15000 0.4556105 -2.0756197 0.059200748 -1.5611881 0.95502443
|
||||||
|
16000 0.45043625 -2.0824009 0.064992475 -1.5673475 1.1101553
|
||||||
|
17000 0.44547914 -2.0937506 0.063134923 -1.5855078 1.0387966
|
||||||
|
18000 0.44560114 -2.0932092 0.063158377 -1.584821 0.92976825
|
||||||
|
19000 0.46409216 -2.0998691 0.063095466 -1.5730682 0.74222038
|
||||||
|
20000 0.43356947 -2.079761 0.058993704 -1.5875591 0.98809322
|
||||||
|
21000 0.43970509 -2.0772972 0.063415284 -1.5745433 1.1679023
|
||||||
|
22000 0.45439796 -2.0869643 0.060942539 -1.5720025 0.95309247
|
||||||
|
23000 0.46436648 -2.0865877 0.062283763 -1.5603244 0.82847808
|
||||||
|
24000 0.45179512 -2.099375 0.057554155 -1.5904022 0.81341216
|
||||||
|
25000 0.45 -2.1028977 0.053292072 -1.5999806 0.8167413
|
||||||
|
26000 0.44379478 -2.0953332 0.065257482 -1.5866508 0.79986647
|
||||||
|
27000 0.45233801 -2.0995326 0.060977813 -1.5865937 0.8732284
|
||||||
|
28000 0.45416333 -2.0995467 0.051944425 -1.5938174 0.84546945
|
||||||
|
29000 0.44235173 -2.0819112 0.063209787 -1.5767183 0.7973497
|
||||||
|
30000 0.463297 -2.1019723 0.052828108 -1.5862333 0.83736896
|
||||||
|
31000 0.46237603 -2.114332 0.059492046 -1.5928492 0.6791076
|
||||||
|
32000 0.46010313 -2.1067583 0.06500768 -1.5820309 0.73245227
|
||||||
|
33000 0.45581512 -2.106217 0.054623133 -1.5961586 0.77209258
|
||||||
|
34000 0.46132621 -2.1005582 0.063679478 -1.5759369 0.79365061
|
||||||
|
35000 0.44457465 -2.1009737 0.063096958 -1.5936726 0.77684088
|
||||||
|
36000 0.46892599 -2.1283119 0.063349886 -1.5964267 0.66757096
|
||||||
|
37000 0.43919893 -2.117133 0.061828288 -1.6164718 0.82728955
|
||||||
|
38000 0.46347483 -2.1095945 0.053697761 -1.5928082 0.6018967
|
||||||
|
39000 0.46560699 -2.134901 0.051889552 -1.6177925 0.61468453
|
||||||
|
40000 0.45486545 -2.1082829 0.05921023 -1.5945863 0.67314005
|
||||||
|
41000 0.46926414 -2.1056671 0.052918097 -1.5838759 0.72673846
|
||||||
|
42000 0.44801848 -2.1122598 0.053198288 -1.6114163 0.7515948
|
||||||
|
43000 0.44733537 -2.1143993 0.048691802 -1.6187449 0.64883126
|
||||||
|
44000 0.44330158 -2.0946395 0.063057453 -1.5886499 0.74170615
|
||||||
|
45000 0.44616358 -2.1212538 0.054840602 -1.6206214 0.72390736
|
||||||
|
46000 0.43298663 -2.0977927 0.063259619 -1.6019073 0.75151063
|
||||||
|
47000 0.45 -2.093575 0.062292347 -1.5816576 0.83230853
|
||||||
|
48000 0.43668769 -2.1011039 0.055608008 -1.6091721 0.81680002
|
||||||
|
49000 0.43402566 -2.1180572 0.0705711 -1.6138221 0.61733524
|
||||||
|
50000 0.45870183 -2.1234461 0.061839249 -1.6032873 0.71893984
|
||||||
|
51000 0.46897063 -2.1240109 0.056638825 -1.5987922 0.57223633
|
||||||
|
52000 0.44547026 -2.114712 0.066830872 -1.6027821 0.88042497
|
||||||
|
53000 0.45698191 -2.1088353 0.055900552 -1.5963336 0.73302935
|
||||||
|
54000 0.46105819 -2.1164732 0.053844244 -1.6019549 0.52305471
|
||||||
|
55000 0.46526131 -2.1168922 0.053629683 -1.5983889 0.74647219
|
||||||
|
56000 0.4610805 -2.1203778 0.060044544 -1.5996369 0.56764901
|
||||||
|
57000 0.43539083 -2.1162246 0.058878039 -1.6223185 0.63599171
|
||||||
|
58000 0.45613812 -2.1341668 0.059717309 -1.6186914 0.5752578
|
||||||
|
59000 0.45035503 -2.1066421 0.056509876 -1.6001524 0.69875083
|
||||||
|
60000 0.46528439 -2.1306197 0.058828427 -1.6068946 0.47995479
|
||||||
|
Loop time of 13.4627 on 1 procs for 60000 steps with 1200 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 9.23657 (68.6086)
|
||||||
|
Bond time (%) = 0.391739 (2.90981)
|
||||||
|
Neigh time (%) = 1.90366 (14.1403)
|
||||||
|
Comm time (%) = 0.341246 (2.53475)
|
||||||
|
Outpt time (%) = 0.000712633 (0.00529339)
|
||||||
|
Other time (%) = 1.58877 (11.8013)
|
||||||
|
|
||||||
|
Nlocal: 1200 ave 1200 max 1200 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 450 ave 450 max 450 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 9799 ave 9799 max 9799 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 9799
|
||||||
|
Ave neighs/atom = 8.16583
|
||||||
|
Ave special neighs/atom = 0.5
|
||||||
|
Neighbor list builds = 4876
|
||||||
|
Dangerous builds = 0
|
||||||
209
examples/micelle/log.micelle.18Feb13.linux.4
Normal file
209
examples/micelle/log.micelle.18Feb13.linux.4
Normal file
@ -0,0 +1,209 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d micelle simulation
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
atom_style bond
|
||||||
|
|
||||||
|
# Soft potential push-off
|
||||||
|
|
||||||
|
read_data data.micelle
|
||||||
|
1 = max bonds/atom
|
||||||
|
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
1200 atoms
|
||||||
|
300 bonds
|
||||||
|
2 = max # of 1-2 neighbors
|
||||||
|
1 = max # of 1-3 neighbors
|
||||||
|
1 = max # of 1-4 neighbors
|
||||||
|
2 = max # of special neighbors
|
||||||
|
special_bonds fene
|
||||||
|
2 = max # of 1-2 neighbors
|
||||||
|
2 = max # of special neighbors
|
||||||
|
|
||||||
|
pair_style soft 1.12246
|
||||||
|
pair_coeff * * 0.0 1.12246
|
||||||
|
|
||||||
|
bond_style harmonic
|
||||||
|
bond_coeff 1 50.0 0.75
|
||||||
|
|
||||||
|
velocity all create 0.45 2349852
|
||||||
|
|
||||||
|
variable prefactor equal ramp(1.0,20.0)
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
||||||
|
fix 3 all adapt 1 pair soft a * * v_prefactor
|
||||||
|
fix 4 all enforce2d
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 2.79958 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
||||||
|
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
||||||
|
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
||||||
|
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
||||||
|
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
||||||
|
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
||||||
|
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
||||||
|
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
||||||
|
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
||||||
|
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
||||||
|
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
||||||
|
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
||||||
|
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
||||||
|
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
||||||
|
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
||||||
|
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
||||||
|
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
||||||
|
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
||||||
|
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||||
|
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||||
|
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||||
|
Loop time of 0.0598879 on 4 procs for 1000 steps with 1200 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0267262 (44.6271)
|
||||||
|
Bond time (%) = 0.00173765 (2.90151)
|
||||||
|
Neigh time (%) = 0.00505728 (8.44456)
|
||||||
|
Comm time (%) = 0.0149809 (25.0149)
|
||||||
|
Outpt time (%) = 0.000514269 (0.858719)
|
||||||
|
Other time (%) = 0.0108716 (18.1532)
|
||||||
|
|
||||||
|
Nlocal: 300 ave 305 max 292 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||||
|
Nghost: 100.25 ave 108 max 93 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
Neighs: 784 ave 815 max 739 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 3136
|
||||||
|
Ave neighs/atom = 2.61333
|
||||||
|
Ave special neighs/atom = 0.5
|
||||||
|
Neighbor list builds = 92
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
|
||||||
|
# Main run
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
|
||||||
|
# solvent/head - full-size and long-range
|
||||||
|
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_coeff 2 2 1.0 1.0 2.5
|
||||||
|
pair_coeff 1 2 1.0 1.0 2.5
|
||||||
|
|
||||||
|
# tail/tail - size-averaged and long-range
|
||||||
|
|
||||||
|
pair_coeff 3 3 1.0 0.75 2.5
|
||||||
|
pair_coeff 4 4 1.0 0.50 2.5
|
||||||
|
pair_coeff 3 4 1.0 0.67 2.5
|
||||||
|
|
||||||
|
# solvent/tail - full-size and repulsive
|
||||||
|
|
||||||
|
pair_coeff 1 3 1.0 1.0 1.12246
|
||||||
|
pair_coeff 1 4 1.0 1.0 1.12246
|
||||||
|
|
||||||
|
# head/tail - size-averaged and repulsive
|
||||||
|
|
||||||
|
pair_coeff 2 3 1.0 0.88 1.12246
|
||||||
|
pair_coeff 2 4 1.0 0.75 1.12246
|
||||||
|
|
||||||
|
thermo 1000
|
||||||
|
|
||||||
|
#dump 1 all atom 2000 dump.micelle
|
||||||
|
|
||||||
|
#dump 1 all image 2000 image.*.jpg type type zoom 1.6
|
||||||
|
#dump_modify 1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 60000
|
||||||
|
Memory usage per processor = 2.79958 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
||||||
|
1000 0.45 -1.9727852 0.0586182 -1.464542 1.9980664
|
||||||
|
2000 0.46082446 -1.977605 0.057039794 -1.4601247 1.726013
|
||||||
|
3000 0.45 -2.0006402 0.05562923 -1.495386 1.511225
|
||||||
|
4000 0.4623338 -2.0091993 0.059138048 -1.4881127 1.3542907
|
||||||
|
5000 0.45 -2.0395585 0.061066034 -1.5288674 1.1830193
|
||||||
|
6000 0.45905159 -2.0634848 0.058991931 -1.5458239 1.1082099
|
||||||
|
7000 0.45 -2.0508705 0.061559594 -1.5396859 1.2020831
|
||||||
|
8000 0.44666556 -2.0397402 0.066632486 -1.5268144 1.2612013
|
||||||
|
9000 0.45034184 -2.03446 0.064174681 -1.5203188 1.1644088
|
||||||
|
10000 0.44920732 -2.0856804 0.059525789 -1.5773216 0.93583471
|
||||||
|
11000 0.45896474 -2.063989 0.064678373 -1.5407284 1.0732096
|
||||||
|
12000 0.45848122 -2.0752398 0.061533665 -1.555607 1.0281395
|
||||||
|
13000 0.46738009 -2.0629007 0.067132245 -1.5287778 0.96711354
|
||||||
|
14000 0.44988856 -2.062354 0.062693783 -1.5501466 1.0123189
|
||||||
|
15000 0.45098377 -2.072531 0.051120563 -1.5708025 0.97044948
|
||||||
|
16000 0.45 -2.1017479 0.064909547 -1.5872134 0.90299146
|
||||||
|
17000 0.4552102 -2.0765865 0.056648474 -1.5651072 0.91280438
|
||||||
|
18000 0.44824933 -2.0828037 0.058978706 -1.5759492 0.92795752
|
||||||
|
19000 0.44079166 -2.0556475 0.059088524 -1.5561347 1.1454216
|
||||||
|
20000 0.44463382 -2.0859907 0.057486911 -1.5842405 0.92599126
|
||||||
|
21000 0.44406551 -2.0826296 0.056776522 -1.5821577 0.99925665
|
||||||
|
22000 0.44911834 -2.0711967 0.059641892 -1.5628107 0.95834342
|
||||||
|
23000 0.43655144 -2.0909928 0.062696368 -1.5921088 0.91119509
|
||||||
|
24000 0.44867934 -2.1018259 0.055592487 -1.597928 0.76348634
|
||||||
|
25000 0.45260844 -2.0937068 0.059149636 -1.5823259 0.89135412
|
||||||
|
26000 0.44898273 -2.1016995 0.066566046 -1.5865249 0.74284381
|
||||||
|
27000 0.43221936 -2.084773 0.062900549 -1.5900132 0.87821534
|
||||||
|
28000 0.46292457 -2.0965745 0.055816359 -1.5782193 0.74158202
|
||||||
|
29000 0.45 -2.1306418 0.063790424 -1.6172264 0.53967764
|
||||||
|
30000 0.44871717 -2.0907319 0.055486729 -1.586902 0.99873528
|
||||||
|
31000 0.46125755 -2.0755203 0.056517719 -1.5581294 0.9347469
|
||||||
|
32000 0.45941056 -2.0914092 0.057505763 -1.5748757 0.89468013
|
||||||
|
33000 0.46026614 -2.0984679 0.056646234 -1.5819391 0.80740251
|
||||||
|
34000 0.46916633 -2.1193229 0.054211886 -1.5963356 0.61039936
|
||||||
|
35000 0.43884901 -2.0922975 0.061924634 -1.5918896 0.79377862
|
||||||
|
36000 0.43947177 -2.0909805 0.053228588 -1.5986464 0.90484301
|
||||||
|
37000 0.45414812 -2.1030789 0.055686423 -1.5936228 0.87060399
|
||||||
|
38000 0.44280127 -2.0908535 0.058003408 -1.5904178 0.8046892
|
||||||
|
39000 0.45516585 -2.1008067 0.058183565 -1.5878366 0.6089312
|
||||||
|
40000 0.43067796 -2.0848319 0.062869447 -1.5916434 0.74412702
|
||||||
|
41000 0.44165418 -2.1259603 0.064019775 -1.6206544 0.6221064
|
||||||
|
42000 0.43982239 -2.1055547 0.064067567 -1.6020312 0.62130789
|
||||||
|
43000 0.46586098 -2.1382757 0.05819116 -1.6146118 0.54791918
|
||||||
|
44000 0.45469796 -2.1328327 0.066699087 -1.6118146 0.52752596
|
||||||
|
45000 0.45358824 -2.1251041 0.063138554 -1.6087553 0.64714368
|
||||||
|
46000 0.44191865 -2.1041137 0.059520035 -1.6030433 0.62417966
|
||||||
|
47000 0.45804456 -2.1075048 0.066124313 -1.5837176 0.82334648
|
||||||
|
48000 0.45700413 -2.1298865 0.065741607 -1.6075216 0.58174639
|
||||||
|
49000 0.45842123 -2.1362735 0.056849019 -1.6213852 0.51934277
|
||||||
|
50000 0.44239274 -2.1182037 0.053635135 -1.6225444 0.59636555
|
||||||
|
51000 0.45869721 -2.1176213 0.059785615 -1.5995207 0.62467419
|
||||||
|
52000 0.45 -2.1136347 0.062713868 -1.6012959 0.71773796
|
||||||
|
53000 0.44480469 -2.1070829 0.061995737 -1.6006531 0.72790523
|
||||||
|
54000 0.45834924 -2.1352139 0.056517736 -1.6207289 0.64257865
|
||||||
|
55000 0.44776128 -2.1167768 0.051321782 -1.6180669 0.52184371
|
||||||
|
56000 0.46087785 -2.1186123 0.059414538 -1.598704 0.72628855
|
||||||
|
57000 0.44514743 -2.1107461 0.062138072 -1.6038315 0.68847034
|
||||||
|
58000 0.44897344 -2.1218568 0.056966905 -1.6162906 0.66787759
|
||||||
|
59000 0.43532599 -2.1262526 0.062848971 -1.6284404 0.61398862
|
||||||
|
60000 0.44623012 -2.105934 0.05919675 -1.600879 0.73556885
|
||||||
|
Loop time of 4.45718 on 4 procs for 60000 steps with 1200 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 2.33901 (52.4774)
|
||||||
|
Bond time (%) = 0.0977297 (2.19264)
|
||||||
|
Neigh time (%) = 0.49103 (11.0166)
|
||||||
|
Comm time (%) = 1.01247 (22.7155)
|
||||||
|
Outpt time (%) = 0.00150865 (0.0338477)
|
||||||
|
Other time (%) = 0.51543 (11.564)
|
||||||
|
|
||||||
|
Nlocal: 300 ave 320 max 287 min
|
||||||
|
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||||
|
Nghost: 218.75 ave 232 max 205 min
|
||||||
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||||
|
Neighs: 2461 ave 2617 max 2321 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 9844
|
||||||
|
Ave neighs/atom = 8.20333
|
||||||
|
Ave special neighs/atom = 0.5
|
||||||
|
Neighbor list builds = 4879
|
||||||
|
Dangerous builds = 0
|
||||||
115
examples/min/log.min.18Feb13.linux.1
Normal file
115
examples/min/log.min.18Feb13.linux.1
Normal file
@ -0,0 +1,115 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 2.06282 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213741 0 2.532518 15.162759
|
||||||
|
700 3.2123662 -0.67642106 0 2.5319297 16.310578
|
||||||
|
800 3.3016847 -0.76574936 0 2.5318082 15.639067
|
||||||
|
900 3.463125 -0.92707601 0 2.5317201 14.770608
|
||||||
|
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
||||||
|
Loop time of 0.198333 on 1 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.127439 (64.2553)
|
||||||
|
Neigh time (%) = 0.0468309 (23.6123)
|
||||||
|
Comm time (%) = 0.00531244 (2.67855)
|
||||||
|
Outpt time (%) = 0.000103712 (0.052292)
|
||||||
|
Other time (%) = 0.0186465 (9.40161)
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 316 ave 316 max 316 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7747 ave 7747 max 7747 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7747
|
||||||
|
Ave neighs/atom = 9.68375
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
minimize 1.0e-6 0.001 1000 10000
|
||||||
|
Memory usage per processor = 2.74947 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
||||||
|
1050 3.3134849 -2.808351 0 0.50099208 1.7334413
|
||||||
|
1100 3.3134849 -2.8586611 0 0.45068195 1.6058414
|
||||||
|
1150 3.3134849 -2.8712625 0 0.43808058 1.6049732
|
||||||
|
1200 3.3134849 -2.8785429 0 0.43080018 1.5883814
|
||||||
|
1250 3.3134849 -2.8832131 0 0.42612994 1.6155122
|
||||||
|
1300 3.3134849 -2.8882533 0 0.42108976 1.6323994
|
||||||
|
1350 3.3134849 -2.8953262 0 0.41401689 1.5991374
|
||||||
|
1365 3.3134849 -2.895477 0 0.41386606 1.5988878
|
||||||
|
Loop time of 0.27736 on 1 procs for 365 steps with 800 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.778347402608 -2.89547454669 -2.89547702741
|
||||||
|
Force two-norm initial, final = 1921.37 0.684479
|
||||||
|
Force max component initial, final = 298.456 0.229696
|
||||||
|
Final line search alpha, max atom move = 0.00501944 0.00115295
|
||||||
|
Iterations, force evaluations = 365 1305
|
||||||
|
|
||||||
|
Pair time (%) = 0.231267 (83.3816)
|
||||||
|
Neigh time (%) = 0.0190115 (6.85445)
|
||||||
|
Comm time (%) = 0.00438023 (1.57926)
|
||||||
|
Outpt time (%) = 6.41346e-05 (0.0231232)
|
||||||
|
Other time (%) = 0.0226369 (8.16156)
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 319 ave 319 max 319 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7040 ave 7040 max 7040 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7040
|
||||||
|
Ave neighs/atom = 8.8
|
||||||
|
Neighbor list builds = 83
|
||||||
|
Dangerous builds = 0
|
||||||
115
examples/min/log.min.18Feb13.linux.4
Normal file
115
examples/min/log.min.18Feb13.linux.4
Normal file
@ -0,0 +1,115 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.min
|
||||||
|
|
||||||
|
#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 2.06116 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136052 -0.77935264 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213742 0 2.532518 15.162759
|
||||||
|
700 3.2123632 -0.67641807 0 2.5319297 16.310592
|
||||||
|
800 3.3016497 -0.76571656 0 2.531806 15.639198
|
||||||
|
900 3.4621454 -0.9260857 0 2.531732 14.772965
|
||||||
|
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
||||||
|
Loop time of 0.067068 on 4 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0325241 (48.4942)
|
||||||
|
Neigh time (%) = 0.0122744 (18.3014)
|
||||||
|
Comm time (%) = 0.0142534 (21.2521)
|
||||||
|
Outpt time (%) = 0.000184894 (0.275681)
|
||||||
|
Other time (%) = 0.00783122 (11.6765)
|
||||||
|
|
||||||
|
Nlocal: 200 ave 202 max 198 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||||
|
Nghost: 170.25 ave 176 max 167 min
|
||||||
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||||
|
Neighs: 1936.75 ave 1963 max 1896 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7747
|
||||||
|
Ave neighs/atom = 9.68375
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
#dump_modify 1 every 25
|
||||||
|
|
||||||
|
thermo 50
|
||||||
|
minimize 1.0e-6 0.001 1000 10000
|
||||||
|
Memory usage per processor = 2.7478 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
||||||
|
1050 3.2803075 -2.8198371 0 0.45636995 1.6553949
|
||||||
|
1100 3.2803075 -2.8554989 0 0.42070813 1.6571551
|
||||||
|
1150 3.2803075 -2.8646695 0 0.41153758 1.7045388
|
||||||
|
1200 3.2803075 -2.8688213 0 0.40738582 1.6922085
|
||||||
|
1250 3.2803075 -2.8764988 0 0.39970826 1.6948532
|
||||||
|
1300 3.2803075 -2.8776606 0 0.39854651 1.6821387
|
||||||
|
1350 3.2803075 -2.8789379 0 0.39726915 1.6715024
|
||||||
|
1365 3.2803075 -2.879076 0 0.3971311 1.66923
|
||||||
|
Loop time of 0.103431 on 4 procs for 365 steps with 800 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.744659361981 -2.87907436106 -2.8790759758
|
||||||
|
Force two-norm initial, final = 2006.88 0.477401
|
||||||
|
Force max component initial, final = 395.193 0.0879763
|
||||||
|
Final line search alpha, max atom move = 0.00334856 0.000294593
|
||||||
|
Iterations, force evaluations = 365 1437
|
||||||
|
|
||||||
|
Pair time (%) = 0.0645013 (62.3616)
|
||||||
|
Neigh time (%) = 0.0046317 (4.47805)
|
||||||
|
Comm time (%) = 0.0178814 (17.2882)
|
||||||
|
Outpt time (%) = 0.000117421 (0.113526)
|
||||||
|
Other time (%) = 0.0162994 (15.7587)
|
||||||
|
|
||||||
|
Nlocal: 200 ave 204 max 194 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||||
|
Nghost: 171.75 ave 173 max 170 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||||
|
Neighs: 1762.75 ave 1797 max 1711 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7051
|
||||||
|
Ave neighs/atom = 8.81375
|
||||||
|
Neighbor list builds = 78
|
||||||
|
Dangerous builds = 0
|
||||||
353
examples/min/log.min.box.18Feb13.linux.1
Normal file
353
examples/min/log.min.box.18Feb13.linux.1
Normal file
@ -0,0 +1,353 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.min
|
||||||
|
|
||||||
|
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 2.06282 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213741 0 2.532518 15.162759
|
||||||
|
700 3.2123662 -0.67642106 0 2.5319297 16.310578
|
||||||
|
800 3.3016847 -0.76574936 0 2.5318082 15.639067
|
||||||
|
900 3.463125 -0.92707601 0 2.5317201 14.770608
|
||||||
|
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
||||||
|
Loop time of 0.198071 on 1 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.12724 (64.2398)
|
||||||
|
Neigh time (%) = 0.0467253 (23.5902)
|
||||||
|
Comm time (%) = 0.00525904 (2.65513)
|
||||||
|
Outpt time (%) = 0.000102282 (0.0516388)
|
||||||
|
Other time (%) = 0.018744 (9.46327)
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 316 ave 316 max 316 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7747 ave 7747 max 7747 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7747
|
||||||
|
Ave neighs/atom = 9.68375
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
velocity all create 0.0 1
|
||||||
|
thermo 50
|
||||||
|
minimize 1.0e-6 0.001 1000 10000
|
||||||
|
Memory usage per processor = 2.75634 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.7783474 0 -0.7783474 12.864955
|
||||||
|
1050 0 -2.808351 0 -2.808351 -1.0603061
|
||||||
|
1100 0 -2.8586611 0 -2.8586611 -1.1879061
|
||||||
|
1150 0 -2.8712625 0 -2.8712625 -1.1887742
|
||||||
|
1200 0 -2.8785429 0 -2.8785429 -1.205366
|
||||||
|
1250 0 -2.8832131 0 -2.8832131 -1.1782352
|
||||||
|
1300 0 -2.8882533 0 -2.8882533 -1.1613481
|
||||||
|
1350 0 -2.8953262 0 -2.8953262 -1.19461
|
||||||
|
1365 0 -2.895477 0 -2.895477 -1.1948596
|
||||||
|
Loop time of 0.277047 on 1 procs for 365 steps with 800 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.778347402608 -2.89547454669 -2.89547702741
|
||||||
|
Force two-norm initial, final = 1921.37 0.684479
|
||||||
|
Force max component initial, final = 298.456 0.229696
|
||||||
|
Final line search alpha, max atom move = 0.00501944 0.00115295
|
||||||
|
Iterations, force evaluations = 365 1305
|
||||||
|
|
||||||
|
Pair time (%) = 0.231153 (83.4348)
|
||||||
|
Neigh time (%) = 0.0189683 (6.84662)
|
||||||
|
Comm time (%) = 0.00435162 (1.57071)
|
||||||
|
Outpt time (%) = 6.58035e-05 (0.0237518)
|
||||||
|
Other time (%) = 0.0225077 (8.12414)
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 319 ave 319 max 319 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7040 ave 7040 max 7040 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7040
|
||||||
|
Ave neighs/atom = 8.8
|
||||||
|
Neighbor list builds = 83
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
|
||||||
|
|
||||||
|
thermo_style custom step temp pe pxx pyy pxy
|
||||||
|
|
||||||
|
min_modify line quadratic
|
||||||
|
minimize 0.0 1.0e-6 10000 100000
|
||||||
|
Memory usage per processor = 2.75634 Mbytes
|
||||||
|
Step Temp PotEng Pxx Pyy Pxy
|
||||||
|
1365 0 -2.895477 -1.2253391 -1.16438 0.0029844696
|
||||||
|
1400 0 -2.9030976 -1.037803 -0.93005749 0.0031404612
|
||||||
|
1450 0 -2.9111551 -0.7499331 -0.56417894 0.0034000612
|
||||||
|
1500 0 -2.9156519 -0.43747438 -0.15725876 0.0035241132
|
||||||
|
1550 0 -2.9163188 -0.10113405 0.29275665 0.0032578192
|
||||||
|
1600 0 -2.9129142 0.25786755 0.78857369 0.0031418378
|
||||||
|
1650 0 -2.9052907 0.63122126 1.3305275 0.0027036138
|
||||||
|
1700 0 -2.8938515 0.97940259 1.9066628 0.0017474185
|
||||||
|
1750 0 -2.8934608 0.9929599 1.9909561 0.0022591527
|
||||||
|
1800 0 -2.8938899 1.0037689 2.0049399 0.0031549929
|
||||||
|
1850 0 -2.8950206 0.99253195 1.9899581 0.0044014083
|
||||||
|
1900 0 -2.8954835 0.99574288 1.9942509 0.0052643914
|
||||||
|
1950 0 -2.8957658 1.0003472 2.0004684 0.0058490005
|
||||||
|
2000 0 -2.8970438 0.97690958 1.9714991 0.0067217987
|
||||||
|
2050 0 -2.897073 0.99072137 1.9920898 0.0072873033
|
||||||
|
2100 0 -2.8972746 0.99651146 1.995402 0.0075817227
|
||||||
|
2150 0 -2.8975964 0.99381046 1.991681 0.007627454
|
||||||
|
2200 0 -2.8979803 0.99274725 1.9904104 0.007749339
|
||||||
|
2250 0 -2.8982086 0.99172995 1.9905936 0.0077177074
|
||||||
|
2300 0 -2.8983994 0.99377061 1.9899673 0.0076946648
|
||||||
|
2350 0 -2.8985769 0.99172845 1.9896457 0.0074117889
|
||||||
|
2400 0 -2.8986693 0.99578192 1.992246 0.0071806046
|
||||||
|
2450 0 -2.8988819 0.99128252 1.9903378 0.0069177704
|
||||||
|
2500 0 -2.8989812 0.99522115 1.991489 0.0068121239
|
||||||
|
2550 0 -2.8991564 0.99146083 1.990657 0.0065352609
|
||||||
|
2600 0 -2.8992555 0.99538317 1.9914926 0.0062558371
|
||||||
|
2650 0 -2.8994204 0.99157917 1.9907942 0.0059727799
|
||||||
|
2700 0 -2.8995111 0.9953798 1.9917332 0.0057516669
|
||||||
|
2750 0 -2.899661 0.9919244 1.9913158 0.005332134
|
||||||
|
2800 0 -2.8997549 0.99504761 1.9916688 0.0050046256
|
||||||
|
2850 0 -2.8999018 0.99193526 1.9912547 0.004492394
|
||||||
|
2900 0 -2.8999871 0.99565899 1.9922087 0.0040528402
|
||||||
|
2950 0 -2.9001422 0.99213366 1.9916425 0.0035862563
|
||||||
|
3000 0 -2.9002325 0.99582487 1.9924604 0.0032829497
|
||||||
|
3050 0 -2.9003895 0.99227644 1.9918388 0.0029100217
|
||||||
|
3100 0 -2.9004934 0.9954142 1.9922624 0.0026581626
|
||||||
|
3150 0 -2.9006459 0.99232395 1.9918443 0.0023680976
|
||||||
|
3200 0 -2.9007414 0.99623688 1.99297 0.0020662395
|
||||||
|
3250 0 -2.9009264 0.99256898 1.991983 0.0018040717
|
||||||
|
3300 0 -2.9009986 0.99800399 1.9945846 0.0015930444
|
||||||
|
3350 0 -2.9011372 0.99321268 1.9969898 0.001407703
|
||||||
|
3400 0 -2.9013641 0.99622318 1.9930656 0.0014563979
|
||||||
|
3450 0 -2.9015832 0.99282311 1.9924118 0.0014454286
|
||||||
|
3500 0 -2.9017596 0.99595378 1.992875 0.0016105573
|
||||||
|
3550 0 -2.9020182 0.99269026 1.9918179 0.0017633837
|
||||||
|
3600 0 -2.9022093 0.99607639 1.9930845 0.0020441612
|
||||||
|
3650 0 -2.9024948 0.99278561 1.9922635 0.0022606286
|
||||||
|
3700 0 -2.9027328 0.99606872 1.9930129 0.0026414228
|
||||||
|
3750 0 -2.9030541 0.99270955 1.9922055 0.0030676238
|
||||||
|
3800 0 -2.9033283 0.99509621 1.9917886 0.0034492628
|
||||||
|
3850 0 -2.9036436 0.99265445 1.9918333 0.0039194462
|
||||||
|
3900 0 -2.9039245 0.99611739 1.9930579 0.0043794142
|
||||||
|
3950 0 -2.9043033 0.99262403 1.9918954 0.0048733419
|
||||||
|
4000 0 -2.9046124 0.99585905 1.9928584 0.0054448584
|
||||||
|
4050 0 -2.9050077 0.99265871 1.9918589 0.0059527585
|
||||||
|
4100 0 -2.9053408 0.99596017 1.992967 0.0066819293
|
||||||
|
4150 0 -2.9057612 0.99271888 1.9920143 0.0074538661
|
||||||
|
4200 0 -2.9061208 0.99585342 1.9928494 0.0083030126
|
||||||
|
4250 0 -2.9065583 0.99276056 1.9921715 0.0091760837
|
||||||
|
4300 0 -2.9069587 0.99569608 1.9928109 0.010563215
|
||||||
|
4350 0 -2.9074386 0.99294112 1.9923317 0.012242263
|
||||||
|
4400 0 -2.9079159 0.99617793 1.9929836 0.014425511
|
||||||
|
4450 0 -2.9084828 0.99335369 1.9912818 0.017137841
|
||||||
|
4500 0 -2.9088005 0.99954722 1.9956616 0.019873686
|
||||||
|
4550 0 -2.9092238 0.99844962 1.9944461 0.022380697
|
||||||
|
4600 0 -2.9096299 0.99300644 1.9925264 0.024687168
|
||||||
|
4650 0 -2.9100061 0.99370577 1.9934207 0.027508267
|
||||||
|
4700 0 -2.9104263 0.99565636 1.9926298 0.030664353
|
||||||
|
4750 0 -2.9109614 0.99284169 1.9919846 0.034334378
|
||||||
|
4800 0 -2.9114155 0.9960171 1.9931707 0.038040635
|
||||||
|
4850 0 -2.9119649 0.99287594 1.9919796 0.041618415
|
||||||
|
4900 0 -2.9125125 0.99631202 1.9935981 0.046177605
|
||||||
|
4950 0 -2.9134822 0.99545012 1.9963436 0.055551769
|
||||||
|
5000 0 -2.9138087 1.0016464 1.9978697 0.059129043
|
||||||
|
5050 0 -2.9138895 1.0005328 2.0066685 0.060919794
|
||||||
|
5100 0 -2.9144557 0.99415884 1.9925195 0.062934069
|
||||||
|
5150 0 -2.9143897 0.99900082 2.0070401 0.06446803
|
||||||
|
5200 0 -2.9150165 0.99737915 1.9943189 0.066857536
|
||||||
|
5250 0 -2.9154332 0.9999712 2.0021875 0.069632138
|
||||||
|
5300 0 -2.9157558 0.99795158 1.9974044 0.070422281
|
||||||
|
5350 0 -2.9158439 1.0016699 2.0035502 0.071049397
|
||||||
|
5400 0 -2.9164666 0.99255654 1.9908929 0.071776886
|
||||||
|
5450 0 -2.9168846 1.0018915 1.9938812 0.072677356
|
||||||
|
5500 0 -2.9173241 0.99707078 1.9957969 0.072868177
|
||||||
|
5550 0 -2.9179842 0.99391224 1.9978813 0.073182143
|
||||||
|
5600 0 -2.9184699 0.99532518 1.9933732 0.073208315
|
||||||
|
5650 0 -2.9188477 1.0063118 2.0052442 0.073258803
|
||||||
|
5700 0 -2.919468 1.0026929 2.0041254 0.073010391
|
||||||
|
5750 0 -2.9202844 1.0035994 2.0008607 0.072352512
|
||||||
|
5800 0 -2.9204309 1.0072764 2.008335 0.072056645
|
||||||
|
5850 0 -2.9213742 0.99720824 1.9925634 0.071173036
|
||||||
|
5900 0 -2.9216129 1.0000335 2.001122 0.070609448
|
||||||
|
5950 0 -2.9223916 1.0003501 2.0032975 0.069559273
|
||||||
|
6000 0 -2.9227892 1.0043807 2.0050332 0.069077943
|
||||||
|
6050 0 -2.9233982 1.004802 2.0050324 0.068450588
|
||||||
|
6100 0 -2.9237721 1.0066363 2.0070477 0.06823504
|
||||||
|
6150 0 -2.9245074 1.0063392 2.0068761 0.068112243
|
||||||
|
6200 0 -2.9258589 0.99455185 1.9953413 0.06865518
|
||||||
|
6250 0 -2.9261201 1.0042987 2.0031819 0.069636648
|
||||||
|
6300 0 -2.9270045 0.99564956 1.9901358 0.071020033
|
||||||
|
6350 0 -2.9270282 1.007771 2.0049483 0.072360652
|
||||||
|
6400 0 -2.9279953 0.99228232 1.9927028 0.074781454
|
||||||
|
6450 0 -2.9280616 1.0017566 2.0022453 0.076142216
|
||||||
|
6500 0 -2.9288249 0.99408967 1.9888019 0.078305191
|
||||||
|
6550 0 -2.9286973 1.0065411 2.0049519 0.079618619
|
||||||
|
6600 0 -2.9291183 0.99372953 1.9985414 0.080448942
|
||||||
|
6650 0 -2.9292204 1.0023178 2.0050015 0.081907164
|
||||||
|
6700 0 -2.9301292 0.99992006 2.0016415 0.085917352
|
||||||
|
6750 0 -2.9302372 1.00613 2.004525 0.086946884
|
||||||
|
6800 0 -2.9305702 1.0074557 1.9965127 0.087976601
|
||||||
|
6850 0 -2.9313326 1.0050252 2.0080944 0.092584504
|
||||||
|
6900 0 -2.9317498 1.0087999 1.9958456 0.094058095
|
||||||
|
6950 0 -2.9318279 0.99688134 2.002508 0.094400121
|
||||||
|
7000 0 -2.9318978 1.0034321 2.0052797 0.095451664
|
||||||
|
7050 0 -2.9322652 0.99758568 2.0037109 0.097238969
|
||||||
|
7100 0 -2.9327121 0.99815697 1.9914701 0.098802948
|
||||||
|
7150 0 -2.9327437 1.0038622 2.0011895 0.10050304
|
||||||
|
7200 0 -2.9329063 1.004612 2.0032044 0.10185804
|
||||||
|
7250 0 -2.9335997 0.98168701 1.9864884 0.10300105
|
||||||
|
7300 0 -2.9336515 0.99279141 1.992742 0.10470943
|
||||||
|
7350 0 -2.9337138 1.003092 2.000106 0.10653676
|
||||||
|
7400 0 -2.9340414 1.0023845 1.9946755 0.10808147
|
||||||
|
7450 0 -2.9342536 0.99920061 1.9983417 0.10966697
|
||||||
|
7500 0 -2.9344657 0.99656006 2.002306 0.11134193
|
||||||
|
7550 0 -2.9346812 1.0009774 2.0059445 0.11345836
|
||||||
|
7600 0 -2.9352073 0.99664019 2.0028997 0.116237
|
||||||
|
7650 0 -2.9355092 1.0067299 2.0052137 0.11889963
|
||||||
|
7700 0 -2.9359369 1.000096 2.0038144 0.12089102
|
||||||
|
7750 0 -2.936237 1.0071591 2.0077241 0.12334687
|
||||||
|
7800 0 -2.9367687 1.0047286 2.0037322 0.12562793
|
||||||
|
7850 0 -2.9372513 0.99839299 2.0008738 0.1271966
|
||||||
|
7900 0 -2.93781 1.0013489 1.9924309 0.12900725
|
||||||
|
7950 0 -2.9382206 0.99271028 1.9910513 0.12995672
|
||||||
|
8000 0 -2.9385111 0.99261038 1.9917151 0.13094744
|
||||||
|
8050 0 -2.9388605 0.99256847 1.9933576 0.13194246
|
||||||
|
8100 0 -2.9391752 0.99421545 1.9941225 0.13291935
|
||||||
|
8150 0 -2.9394092 0.9997332 1.9965286 0.13397127
|
||||||
|
8200 0 -2.939821 0.99876146 1.9939496 0.13501447
|
||||||
|
8250 0 -2.9403015 0.99313692 1.9903144 0.13588404
|
||||||
|
8300 0 -2.9406524 0.99504174 1.9916891 0.13709102
|
||||||
|
8350 0 -2.9411077 0.99272049 1.9917049 0.13823709
|
||||||
|
8400 0 -2.9414976 0.99650126 1.9935111 0.13948558
|
||||||
|
8450 0 -2.9419844 0.9928859 1.9921827 0.14058516
|
||||||
|
8500 0 -2.9424055 0.9957698 1.9928898 0.14199174
|
||||||
|
8550 0 -2.9428963 0.99297812 1.9922564 0.14329168
|
||||||
|
8600 0 -2.9431968 0.99693087 1.9947462 0.14458722
|
||||||
|
8650 0 -2.9435631 0.99940154 1.9944064 0.14582129
|
||||||
|
8700 0 -2.9441466 0.99396641 1.9935763 0.14733962
|
||||||
|
8750 0 -2.9449093 0.99592155 1.9932061 0.15025209
|
||||||
|
8800 0 -2.9461707 0.99237436 1.9925136 0.15595847
|
||||||
|
8850 0 -2.9462853 1.000815 2.007233 0.15828028
|
||||||
|
8900 0 -2.9469511 1.0000829 1.9986375 0.16055827
|
||||||
|
8950 0 -2.9473161 1.0004185 1.9954916 0.16178098
|
||||||
|
9000 0 -2.9476848 1.0002902 1.9955333 0.16283909
|
||||||
|
9050 0 -2.9476782 1.0024581 2.0035957 0.16324604
|
||||||
|
9100 0 -2.9477989 1.0030916 2.0059473 0.16365445
|
||||||
|
9150 0 -2.9482536 0.99281175 1.9946546 0.16370039
|
||||||
|
9200 0 -2.9481416 1.00865 2.0073808 0.16435272
|
||||||
|
9250 0 -2.9486901 0.99494204 1.9953024 0.16410446
|
||||||
|
9300 0 -2.9486493 0.99953893 2.0056513 0.16419403
|
||||||
|
9350 0 -2.949079 1.003429 1.997895 0.16444925
|
||||||
|
9400 0 -2.9491509 1.0064853 2.0082985 0.16432267
|
||||||
|
9450 0 -2.9494699 1.0048863 2.001313 0.16433478
|
||||||
|
9500 0 -2.9496103 1.0059455 2.0060809 0.16420418
|
||||||
|
9550 0 -2.9499432 1.0037986 1.9989587 0.16406824
|
||||||
|
9600 0 -2.9501927 1.0010447 2.0005638 0.16375939
|
||||||
|
9650 0 -2.9511285 0.98322543 1.9801177 0.16290463
|
||||||
|
9700 0 -2.9506509 1.0102419 2.0082163 0.16328052
|
||||||
|
9750 0 -2.9511779 0.99511265 1.9950262 0.16251764
|
||||||
|
9800 0 -2.9512164 0.99608392 2.0052439 0.16186521
|
||||||
|
9850 0 -2.9517206 0.99656506 1.9966162 0.16144425
|
||||||
|
9900 0 -2.9519451 1.0066635 2.0043954 0.16101155
|
||||||
|
9950 0 -2.9520952 1.0051178 2.0087197 0.16058558
|
||||||
|
10000 0 -2.9531155 1.0041379 2.0031534 0.15982682
|
||||||
|
10050 0 -2.9537418 0.99448829 1.9904993 0.15928106
|
||||||
|
10100 0 -2.9540875 1.0000256 1.9948928 0.1590648
|
||||||
|
10150 0 -2.9545724 0.99595476 1.9920689 0.15859113
|
||||||
|
10200 0 -2.9550866 0.9945366 1.9940695 0.15788443
|
||||||
|
10250 0 -2.955721 0.99319075 1.9905041 0.15710363
|
||||||
|
10300 0 -2.9560458 0.99598109 1.9939645 0.15650198
|
||||||
|
10350 0 -2.9565093 0.99480453 1.9979782 0.15542386
|
||||||
|
10400 0 -2.9570486 0.99396171 1.9942613 0.15473357
|
||||||
|
10450 0 -2.9576457 0.99301571 1.9922208 0.1541236
|
||||||
|
10500 0 -2.9583596 0.9956042 1.992646 0.15365553
|
||||||
|
10550 0 -2.9591414 0.99318206 1.9923162 0.15326877
|
||||||
|
10600 0 -2.959942 0.99596727 1.9933176 0.15282597
|
||||||
|
10650 0 -2.9609186 0.99353471 1.9930306 0.1521666
|
||||||
|
10700 0 -2.9620307 0.99594782 1.9932886 0.1508232
|
||||||
|
10750 0 -2.9637166 0.99482397 1.9947588 0.14649906
|
||||||
|
10800 0 -2.9662462 0.99407822 1.9953083 0.13351206
|
||||||
|
10850 0 -2.9665593 1.0027673 1.9995492 0.13140588
|
||||||
|
10900 0 -2.9667709 1.0023406 2.0013835 0.12981724
|
||||||
|
10950 0 -2.9670159 1.0033354 2.0040861 0.12797651
|
||||||
|
11000 0 -2.9672441 1.0037572 2.004755 0.12647524
|
||||||
|
11050 0 -2.967593 0.99874092 1.9995822 0.12495147
|
||||||
|
11100 0 -2.9681165 0.99125559 1.9863869 0.1236617
|
||||||
|
11150 0 -2.9679478 1.0024409 2.0014347 0.12298067
|
||||||
|
11200 0 -2.968096 1.0083556 2.0040025 0.12211851
|
||||||
|
11250 0 -2.96854 0.99060368 1.9933029 0.12097655
|
||||||
|
11300 0 -2.968643 0.99899132 2.0034915 0.11986456
|
||||||
|
11350 0 -2.9687697 1.0018133 2.0075949 0.11899469
|
||||||
|
11365 0 -2.9688638 1.0116402 2.005578 0.11895715
|
||||||
|
Loop time of 2.59322 on 1 procs for 10000 steps with 800 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-2.89547702741 -2.96928950062 -2.96886378746
|
||||||
|
Force two-norm initial, final = 3665.97 11.745
|
||||||
|
Force max component initial, final = 2998.7 10.1406
|
||||||
|
Final line search alpha, max atom move = 6.36291e-05 0.00064524
|
||||||
|
Iterations, force evaluations = 10000 10063
|
||||||
|
|
||||||
|
Pair time (%) = 1.93249 (74.5208)
|
||||||
|
Neigh time (%) = 0.00828385 (0.319442)
|
||||||
|
Comm time (%) = 0.0284746 (1.09804)
|
||||||
|
Outpt time (%) = 0.00297451 (0.114703)
|
||||||
|
Other time (%) = 0.621 (23.947)
|
||||||
|
|
||||||
|
Nlocal: 800 ave 800 max 800 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 330 ave 330 max 330 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 7336 ave 7336 max 7336 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 7336
|
||||||
|
Ave neighs/atom = 9.17
|
||||||
|
Neighbor list builds = 36
|
||||||
|
Dangerous builds = 0
|
||||||
353
examples/min/log.min.box.18Feb13.linux.4
Normal file
353
examples/min/log.min.box.18Feb13.linux.4
Normal file
@ -0,0 +1,353 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||||
|
|
||||||
|
units lj
|
||||||
|
dimension 2
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||||
|
region box block 0 20 0 20 -0.1 0.1
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 800 atoms
|
||||||
|
mass 1 1.0
|
||||||
|
|
||||||
|
velocity all create 5.0 87287 loop geom
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff 1 1 1.0 1.0 2.5
|
||||||
|
pair_modify shift yes
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
#dump 1 all atom 500 dump.min
|
||||||
|
|
||||||
|
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Memory usage per processor = 2.06116 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 5 -2.461717 0 2.532033 5.0190509
|
||||||
|
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
||||||
|
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
||||||
|
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
||||||
|
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
||||||
|
500 3.3136052 -0.77935264 0 2.5301106 15.833296
|
||||||
|
600 3.3888915 -0.85213742 0 2.532518 15.162759
|
||||||
|
700 3.2123632 -0.67641807 0 2.5319297 16.310592
|
||||||
|
800 3.3016497 -0.76571656 0 2.531806 15.639198
|
||||||
|
900 3.4621454 -0.9260857 0 2.531732 14.772965
|
||||||
|
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
||||||
|
Loop time of 0.0670121 on 4 procs for 1000 steps with 800 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0326686 (48.7503)
|
||||||
|
Neigh time (%) = 0.0121983 (18.2032)
|
||||||
|
Comm time (%) = 0.0145113 (21.6547)
|
||||||
|
Outpt time (%) = 0.000176668 (0.263636)
|
||||||
|
Other time (%) = 0.0074572 (11.1281)
|
||||||
|
|
||||||
|
Nlocal: 200 ave 202 max 198 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||||
|
Nghost: 170.25 ave 176 max 167 min
|
||||||
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||||
|
Neighs: 1936.75 ave 1963 max 1896 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7747
|
||||||
|
Ave neighs/atom = 9.68375
|
||||||
|
Neighbor list builds = 203
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
neigh_modify delay 0 every 1 check yes
|
||||||
|
|
||||||
|
velocity all create 0.0 1
|
||||||
|
thermo 50
|
||||||
|
minimize 1.0e-6 0.001 1000 10000
|
||||||
|
Memory usage per processor = 2.75239 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
1000 0 -0.74465936 0 -0.74465936 13.069823
|
||||||
|
1050 0 -2.8198371 0 -2.8198371 -1.1103791
|
||||||
|
1100 0 -2.8554989 0 -2.8554989 -1.1086189
|
||||||
|
1150 0 -2.8646695 0 -2.8646695 -1.0612352
|
||||||
|
1200 0 -2.8688213 0 -2.8688213 -1.0735655
|
||||||
|
1250 0 -2.8764988 0 -2.8764988 -1.0709208
|
||||||
|
1300 0 -2.8776606 0 -2.8776606 -1.0836353
|
||||||
|
1350 0 -2.8789379 0 -2.8789379 -1.0942716
|
||||||
|
1365 0 -2.879076 0 -2.879076 -1.096544
|
||||||
|
Loop time of 0.102816 on 4 procs for 365 steps with 800 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = energy tolerance
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-0.744659361981 -2.87907436106 -2.8790759758
|
||||||
|
Force two-norm initial, final = 2006.88 0.477401
|
||||||
|
Force max component initial, final = 395.193 0.0879763
|
||||||
|
Final line search alpha, max atom move = 0.00334856 0.000294593
|
||||||
|
Iterations, force evaluations = 365 1437
|
||||||
|
|
||||||
|
Pair time (%) = 0.06445 (62.685)
|
||||||
|
Neigh time (%) = 0.00459725 (4.47135)
|
||||||
|
Comm time (%) = 0.0176167 (17.1343)
|
||||||
|
Outpt time (%) = 0.0001086 (0.105626)
|
||||||
|
Other time (%) = 0.0160431 (15.6037)
|
||||||
|
|
||||||
|
Nlocal: 200 ave 204 max 194 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||||
|
Nghost: 171.75 ave 173 max 170 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||||
|
Neighs: 1762.75 ave 1797 max 1711 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7051
|
||||||
|
Ave neighs/atom = 8.81375
|
||||||
|
Neighbor list builds = 78
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
|
||||||
|
|
||||||
|
thermo_style custom step temp pe pxx pyy pxy
|
||||||
|
|
||||||
|
min_modify line quadratic
|
||||||
|
minimize 0.0 1.0e-6 10000 100000
|
||||||
|
Memory usage per processor = 2.75239 Mbytes
|
||||||
|
Step Temp PotEng Pxx Pyy Pxy
|
||||||
|
1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201
|
||||||
|
1400 0 -2.8859021 -0.86433583 -0.91383427 0.038857701
|
||||||
|
1450 0 -2.8929425 -0.58254768 -0.55566103 0.040538566
|
||||||
|
1500 0 -2.8966088 -0.28118754 -0.15988163 0.042020855
|
||||||
|
1550 0 -2.8967125 0.036820191 0.27480302 0.04324269
|
||||||
|
1600 0 -2.8931249 0.36718787 0.74943653 0.044424741
|
||||||
|
1650 0 -2.8858731 0.69688815 1.2623711 0.044835267
|
||||||
|
1700 0 -2.8755822 0.98073679 1.7977638 0.043907813
|
||||||
|
1750 0 -2.8722618 0.99796906 1.9978937 0.040932086
|
||||||
|
1800 0 -2.8731203 0.9972851 1.9960832 0.039723601
|
||||||
|
1850 0 -2.8733692 1.0063823 2.0084146 0.038402341
|
||||||
|
1900 0 -2.8747209 0.98521911 1.9798435 0.03629572
|
||||||
|
1950 0 -2.874625 1.0055823 2.0075042 0.034193545
|
||||||
|
2000 0 -2.8752902 0.99350208 1.9911933 0.03326557
|
||||||
|
2050 0 -2.8752769 1.0018946 2.0024682 0.03231859
|
||||||
|
2100 0 -2.8758319 0.99169935 1.9887983 0.031437471
|
||||||
|
2150 0 -2.8761892 0.99301192 1.9906401 0.029831022
|
||||||
|
2200 0 -2.8765018 0.99825416 1.9982587 0.027754052
|
||||||
|
2250 0 -2.8768461 0.99326761 1.9910275 0.027115046
|
||||||
|
2300 0 -2.8767423 1.0035487 2.0046857 0.026126393
|
||||||
|
2350 0 -2.8770655 0.99795811 1.9973107 0.025614851
|
||||||
|
2400 0 -2.877445 0.99163396 1.9870033 0.025156704
|
||||||
|
2450 0 -2.8774865 0.99148327 1.9905808 0.024719242
|
||||||
|
2500 0 -2.8775546 0.9950178 1.9915017 0.024486868
|
||||||
|
2550 0 -2.877691 0.9916018 1.9905624 0.02421693
|
||||||
|
2600 0 -2.8777627 0.99470414 1.9910618 0.023930399
|
||||||
|
2650 0 -2.8778782 0.99170595 1.9907118 0.023475253
|
||||||
|
2700 0 -2.877945 0.99480447 1.9913566 0.023271004
|
||||||
|
2750 0 -2.8780803 0.99164504 1.9902596 0.023000125
|
||||||
|
2800 0 -2.8781378 0.99501379 1.9915144 0.022773904
|
||||||
|
2850 0 -2.8782474 0.99219164 1.9915607 0.022481218
|
||||||
|
2900 0 -2.8783151 0.99550644 1.9921431 0.022359954
|
||||||
|
2950 0 -2.8784484 0.99224048 1.9913612 0.022193155
|
||||||
|
3000 0 -2.8785175 0.99532849 1.9920577 0.021941569
|
||||||
|
3050 0 -2.8786568 0.99222235 1.9910476 0.021737518
|
||||||
|
3100 0 -2.8787309 0.99525548 1.9920127 0.021688272
|
||||||
|
3150 0 -2.8788689 0.99228052 1.9913905 0.021446146
|
||||||
|
3200 0 -2.8789303 0.99616583 1.992901 0.021394358
|
||||||
|
3250 0 -2.8790946 0.99232091 1.9915574 0.02118161
|
||||||
|
3300 0 -2.8791847 0.99541221 1.9921056 0.021194771
|
||||||
|
3350 0 -2.8793341 0.9922686 1.9915267 0.021013055
|
||||||
|
3400 0 -2.8794452 0.99516725 1.9917199 0.021036976
|
||||||
|
3450 0 -2.8795969 0.99227386 1.9913259 0.021052828
|
||||||
|
3500 0 -2.8797075 0.99538375 1.9920724 0.02124209
|
||||||
|
3550 0 -2.8798796 0.99230271 1.9914458 0.021226686
|
||||||
|
3600 0 -2.8800015 0.99546439 1.9922124 0.02149345
|
||||||
|
3650 0 -2.880188 0.99227706 1.9913914 0.021617113
|
||||||
|
3700 0 -2.880312 0.99546322 1.9922772 0.021954501
|
||||||
|
3750 0 -2.8805126 0.99224941 1.991302 0.02213367
|
||||||
|
3800 0 -2.8806831 0.99459806 1.9906732 0.022675671
|
||||||
|
3850 0 -2.8808636 0.9921438 1.9909899 0.022992462
|
||||||
|
3900 0 -2.8810051 0.99533223 1.9921709 0.023485422
|
||||||
|
3950 0 -2.881225 0.99232174 1.9914377 0.023944603
|
||||||
|
4000 0 -2.8813892 0.99554805 1.992182 0.024545033
|
||||||
|
4050 0 -2.8816257 0.99218933 1.9910408 0.025105298
|
||||||
|
4100 0 -2.8817867 0.99546861 1.9923568 0.025863634
|
||||||
|
4150 0 -2.8820302 0.99242518 1.9914814 0.026365444
|
||||||
|
4200 0 -2.8822192 0.99526027 1.9919315 0.027062527
|
||||||
|
4250 0 -2.8824692 0.99223247 1.9913085 0.027610787
|
||||||
|
4300 0 -2.8826625 0.99537467 1.9921185 0.028217161
|
||||||
|
4350 0 -2.882922 0.99239179 1.9914342 0.028679998
|
||||||
|
4400 0 -2.8831241 0.99556357 1.9922663 0.029235596
|
||||||
|
4450 0 -2.8833989 0.9921938 1.9912448 0.029596184
|
||||||
|
4500 0 -2.8836067 0.99557381 1.9922188 0.030181
|
||||||
|
4550 0 -2.8838874 0.99214405 1.9912047 0.030371361
|
||||||
|
4600 0 -2.8840891 0.99568228 1.9925689 0.030873328
|
||||||
|
4650 0 -2.8843766 0.99222214 1.991537 0.031107839
|
||||||
|
4700 0 -2.8846039 0.99540851 1.9920535 0.031397701
|
||||||
|
4750 0 -2.8849039 0.99221886 1.9907361 0.031483457
|
||||||
|
4800 0 -2.8851163 0.99551704 1.9923517 0.031579764
|
||||||
|
4850 0 -2.8854144 0.99225442 1.9913169 0.031526446
|
||||||
|
4900 0 -2.8856452 0.99550052 1.9922005 0.031417289
|
||||||
|
4950 0 -2.8859485 0.99210587 1.9910919 0.03118115
|
||||||
|
5000 0 -2.8861801 0.99535546 1.9921671 0.030985542
|
||||||
|
5050 0 -2.8864881 0.99209875 1.9911885 0.030438838
|
||||||
|
5100 0 -2.8867336 0.99520939 1.9919538 0.029911151
|
||||||
|
5150 0 -2.8870413 0.99225176 1.9913023 0.029087623
|
||||||
|
5200 0 -2.8873039 0.99488953 1.9914722 0.0283991
|
||||||
|
5250 0 -2.8876062 0.99228521 1.991158 0.027574033
|
||||||
|
5300 0 -2.8878541 0.99556088 1.9922986 0.026813081
|
||||||
|
5350 0 -2.8881769 0.99220208 1.9912481 0.025847812
|
||||||
|
5400 0 -2.8884304 0.99556208 1.9922152 0.02492658
|
||||||
|
5450 0 -2.8887574 0.99219343 1.9912168 0.023790678
|
||||||
|
5500 0 -2.8890085 0.99566139 1.9925529 0.022691755
|
||||||
|
5550 0 -2.8893435 0.99223125 1.9912108 0.021332027
|
||||||
|
5600 0 -2.8895985 0.99555806 1.9925205 0.019969308
|
||||||
|
5650 0 -2.8899325 0.99238332 1.9915515 0.018334611
|
||||||
|
5700 0 -2.8902024 0.9950743 1.9920344 0.016688965
|
||||||
|
5750 0 -2.8905116 0.99266165 1.9920244 0.014675128
|
||||||
|
5800 0 -2.8907908 0.99538343 1.9922424 0.012898355
|
||||||
|
5850 0 -2.8911238 0.99274659 1.9916141 0.010718854
|
||||||
|
5900 0 -2.891395 0.99586743 1.992946 0.0084079793
|
||||||
|
5950 0 -2.8917377 0.99323184 1.9923269 0.0058847015
|
||||||
|
6000 0 -2.8920318 0.99618703 1.9931886 0.0031743443
|
||||||
|
6050 0 -2.8924173 0.99312644 1.9919607 0.00036370652
|
||||||
|
6100 0 -2.8927403 0.99609392 1.9932028 -0.0023282997
|
||||||
|
6150 0 -2.8931582 0.99334969 1.9924865 -0.0052253296
|
||||||
|
6200 0 -2.8931737 1.0044374 2.0036405 -0.0073374891
|
||||||
|
6250 0 -2.8933601 1.0053494 2.0084308 -0.0095543493
|
||||||
|
6300 0 -2.8937021 1.0040228 2.0072436 -0.011528379
|
||||||
|
6350 0 -2.8941162 1.0040963 2.0067291 -0.014066056
|
||||||
|
6400 0 -2.8946376 1.0056964 2.0065238 -0.016998255
|
||||||
|
6450 0 -2.8952383 1.002655 2.0052962 -0.019179448
|
||||||
|
6500 0 -2.8957747 1.0053824 2.0058467 -0.020794074
|
||||||
|
6550 0 -2.8963468 1.0031095 2.0056915 -0.021771701
|
||||||
|
6600 0 -2.8968938 1.0056478 2.0062435 -0.021988194
|
||||||
|
6650 0 -2.8976105 1.0027738 2.0056577 -0.022097734
|
||||||
|
6700 0 -2.8985813 1.0049044 2.0041091 -0.022978826
|
||||||
|
6750 0 -2.8993763 1.0013212 2.0046643 -0.024685401
|
||||||
|
6800 0 -2.8999352 0.99348555 1.9941849 -0.024745246
|
||||||
|
6850 0 -2.9002761 0.99611648 1.9915352 -0.024953484
|
||||||
|
6900 0 -2.9002655 1.0044443 2.0034446 -0.025004427
|
||||||
|
6950 0 -2.9006942 1.0038737 2.0062629 -0.024954287
|
||||||
|
7000 0 -2.9012609 1.0022744 2.0036566 -0.024819334
|
||||||
|
7050 0 -2.9016604 1.0051803 2.0055167 -0.024458964
|
||||||
|
7100 0 -2.9021771 1.0033287 2.0059127 -0.024041683
|
||||||
|
7150 0 -2.9026446 1.0051909 2.0057434 -0.023513487
|
||||||
|
7200 0 -2.9030997 1.003201 2.0057931 -0.022955905
|
||||||
|
7250 0 -2.9035001 1.0053534 2.006177 -0.022222879
|
||||||
|
7300 0 -2.9039398 1.003141 2.0056512 -0.021526869
|
||||||
|
7350 0 -2.9043194 1.0053552 2.0062897 -0.020600969
|
||||||
|
7400 0 -2.9047554 1.0029275 2.0053735 -0.019798089
|
||||||
|
7450 0 -2.9051394 1.0050723 2.0057785 -0.018810517
|
||||||
|
7500 0 -2.9055639 1.0030839 2.0056435 -0.018085221
|
||||||
|
7550 0 -2.9059506 1.00542 2.006424 -0.01743443
|
||||||
|
7600 0 -2.906389 1.0034617 2.0060075 -0.017038562
|
||||||
|
7650 0 -2.9068088 1.0052048 2.0059319 -0.01659861
|
||||||
|
7700 0 -2.907256 1.0032841 2.0057462 -0.016390423
|
||||||
|
7750 0 -2.9076758 1.0050008 2.0056173 -0.01606256
|
||||||
|
7800 0 -2.9081063 1.0033321 2.0058403 -0.016036071
|
||||||
|
7850 0 -2.9085325 1.0050458 2.0057159 -0.015738035
|
||||||
|
7900 0 -2.9089602 1.0033725 2.0057939 -0.015561818
|
||||||
|
7950 0 -2.9093746 1.00496 2.0055106 -0.015498031
|
||||||
|
8000 0 -2.9097997 1.0034291 2.0058947 -0.015471401
|
||||||
|
8050 0 -2.9102208 1.0049791 2.0055274 -0.015258479
|
||||||
|
8100 0 -2.9106489 1.0035304 2.0060557 -0.015178684
|
||||||
|
8150 0 -2.9110829 1.0052492 2.0060114 -0.014964657
|
||||||
|
8200 0 -2.9115393 1.0037164 2.006322 -0.014718896
|
||||||
|
8250 0 -2.9120088 1.0051472 2.0058765 -0.014430597
|
||||||
|
8300 0 -2.912515 1.0035172 2.0062174 -0.014197457
|
||||||
|
8350 0 -2.9130749 1.0054557 2.0059921 -0.013814584
|
||||||
|
8400 0 -2.9137199 1.0035594 2.0063641 -0.013128137
|
||||||
|
8450 0 -2.914514 1.0053008 2.0055891 -0.012076819
|
||||||
|
8500 0 -2.9153923 1.0020887 2.0048249 -0.010873863
|
||||||
|
8550 0 -2.9161681 1.005124 2.0041437 -0.009983199
|
||||||
|
8600 0 -2.9166232 1.0035103 2.0031583 -0.0098656588
|
||||||
|
8650 0 -2.9168935 1.0017735 2.0032739 -0.010137246
|
||||||
|
8700 0 -2.9176075 0.99350983 1.9942491 -0.010568888
|
||||||
|
8750 0 -2.9176655 1.0037509 2.0042507 -0.010929755
|
||||||
|
8800 0 -2.9180335 1.0034837 2.0006008 -0.011388
|
||||||
|
8850 0 -2.9184726 0.99722599 1.9972524 -0.012308771
|
||||||
|
8900 0 -2.9185896 1.0070137 2.0062244 -0.012981266
|
||||||
|
8950 0 -2.9189395 0.99775846 2.0046927 -0.013843916
|
||||||
|
9000 0 -2.9194348 0.99994718 1.9961545 -0.01430817
|
||||||
|
9050 0 -2.9199623 0.99913876 1.9945451 -0.015066366
|
||||||
|
9100 0 -2.9200915 1.0053667 2.0015458 -0.015628169
|
||||||
|
9150 0 -2.9203602 1.0029844 1.9981877 -0.015943776
|
||||||
|
9200 0 -2.9204472 1.007234 2.0012475 -0.01621898
|
||||||
|
9250 0 -2.9207559 1.0000323 1.9994854 -0.01673357
|
||||||
|
9300 0 -2.9208476 1.0070892 2.004772 -0.016969206
|
||||||
|
9350 0 -2.9212065 0.9954353 2.002531 -0.017293607
|
||||||
|
9400 0 -2.9213536 1.011464 1.9987715 -0.016468707
|
||||||
|
9450 0 -2.9216568 1.0004584 1.992812 -0.016331783
|
||||||
|
9500 0 -2.9215087 1.0030182 2.006723 -0.016328481
|
||||||
|
9550 0 -2.9218914 1.0097858 1.9978241 -0.01513886
|
||||||
|
9600 0 -2.9221223 1.0064187 1.9937476 -0.014411434
|
||||||
|
9650 0 -2.9224212 1.0060439 1.9885122 -0.013032442
|
||||||
|
9700 0 -2.9220952 1.00799 2.0115738 -0.012619136
|
||||||
|
9750 0 -2.9226088 0.99323702 1.9948387 -0.011548183
|
||||||
|
9800 0 -2.9225553 0.99626951 2.0047326 -0.010162452
|
||||||
|
9850 0 -2.9227332 1.006235 2.0036748 -0.0075392887
|
||||||
|
9900 0 -2.9232122 0.98911031 1.9917417 -0.0055326528
|
||||||
|
9950 0 -2.9231491 0.99681615 1.9994126 -0.0037310254
|
||||||
|
10000 0 -2.9235123 0.9884299 1.9875481 -0.0021912307
|
||||||
|
10050 0 -2.9237223 0.9999364 1.9825867 0.00099300384
|
||||||
|
10100 0 -2.9235973 0.99000996 1.9970993 0.0021504958
|
||||||
|
10150 0 -2.9233485 1.0077913 2.0121611 0.004525478
|
||||||
|
10200 0 -2.9236768 1.0032927 2.0035362 0.007071254
|
||||||
|
10250 0 -2.9238478 1.0002834 2.003131 0.0096263035
|
||||||
|
10300 0 -2.9240364 0.99131539 2.0026965 0.011952105
|
||||||
|
10350 0 -2.9242833 0.99641849 1.9947521 0.014575055
|
||||||
|
10400 0 -2.9244439 0.99508819 1.9965681 0.018000688
|
||||||
|
10450 0 -2.9243187 1.0124534 2.0090192 0.021804357
|
||||||
|
10500 0 -2.9246558 0.99263574 2.0030149 0.023531827
|
||||||
|
10550 0 -2.9250009 0.99916756 1.9950546 0.027624091
|
||||||
|
10600 0 -2.9248637 1.0079577 2.0069131 0.02964918
|
||||||
|
10650 0 -2.9253535 1.0010931 1.994458 0.032931815
|
||||||
|
10700 0 -2.925576 0.99564043 1.9973125 0.03610588
|
||||||
|
10750 0 -2.9255597 1.0108614 2.0075111 0.0396819
|
||||||
|
10800 0 -2.9261759 0.9865698 1.9969888 0.0427848
|
||||||
|
10850 0 -2.9265088 0.99539121 1.9933442 0.046588103
|
||||||
|
10900 0 -2.9270268 0.9946174 1.9930678 0.052105624
|
||||||
|
10950 0 -2.9270626 1.0042522 2.0070013 0.055801296
|
||||||
|
11000 0 -2.9274337 1.0073265 2.0057225 0.059701269
|
||||||
|
11050 0 -2.927977 0.99674096 1.9951088 0.062406122
|
||||||
|
11100 0 -2.9280496 1.0088979 2.0105292 0.066470787
|
||||||
|
11150 0 -2.928782 0.99018003 1.990749 0.068640734
|
||||||
|
11200 0 -2.9290447 0.99949136 2.0055469 0.073700453
|
||||||
|
11250 0 -2.9297585 1.0015608 1.9941199 0.078090219
|
||||||
|
11300 0 -2.929934 1.0057572 2.0034521 0.080757029
|
||||||
|
11350 0 -2.9305123 0.99951982 1.9941245 0.083214206
|
||||||
|
11365 0 -2.9302543 1.0058576 2.0105109 0.083648804
|
||||||
|
Loop time of 1.04051 on 4 procs for 10000 steps with 800 atoms
|
||||||
|
|
||||||
|
Minimization stats:
|
||||||
|
Stopping criterion = max iterations
|
||||||
|
Energy initial, next-to-last, final =
|
||||||
|
-2.8790759758 -2.93081588364 -2.93025426371
|
||||||
|
Force two-norm initial, final = 3556.23 12.2587
|
||||||
|
Force max component initial, final = 2979.1 9.18102
|
||||||
|
Final line search alpha, max atom move = 2.99243e-05 0.000274736
|
||||||
|
Iterations, force evaluations = 10000 10062
|
||||||
|
|
||||||
|
Pair time (%) = 0.499169 (47.9735)
|
||||||
|
Neigh time (%) = 0.00172853 (0.166124)
|
||||||
|
Comm time (%) = 0.124863 (12.0002)
|
||||||
|
Outpt time (%) = 0.00372344 (0.357848)
|
||||||
|
Other time (%) = 0.411025 (39.5023)
|
||||||
|
|
||||||
|
Nlocal: 200 ave 205 max 194 min
|
||||||
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||||
|
Nghost: 178 ave 181 max 173 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||||
|
Neighs: 1857.25 ave 1884 max 1824 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 7429
|
||||||
|
Ave neighs/atom = 9.28625
|
||||||
|
Neighbor list builds = 29
|
||||||
|
Dangerous builds = 0
|
||||||
135
examples/msst/log.msst.18Feb13.linux.1
Normal file
135
examples/msst/log.msst.18Feb13.linux.1
Normal file
@ -0,0 +1,135 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# LJ test of msst shock dynamics
|
||||||
|
|
||||||
|
# Energy in eV, time in ps, distance in angstroms.
|
||||||
|
units metal
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
timestep 1e-03
|
||||||
|
|
||||||
|
lattice fcc 5.3589
|
||||||
|
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
|
||||||
|
|
||||||
|
## Specify the box as a given number of unit cells.
|
||||||
|
region box1 block 0 18 0 18 0 18 units lattice
|
||||||
|
|
||||||
|
## Instantiate the system.
|
||||||
|
create_box 1 box1
|
||||||
|
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region box1
|
||||||
|
Created 23328 atoms
|
||||||
|
|
||||||
|
mass 1 40.00
|
||||||
|
|
||||||
|
# Initial velocities correspond to around 300K.
|
||||||
|
velocity all create 600.0 9999
|
||||||
|
|
||||||
|
pair_style lj/cut 10
|
||||||
|
pair_coeff 1 1 0.01032 3.405
|
||||||
|
|
||||||
|
timestep 2e-3
|
||||||
|
|
||||||
|
# Equilibrate the system
|
||||||
|
fix 2 all nve
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 17.232 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 600 -1943.9014 0 -134.75058 992.06384
|
||||||
|
10 586.44651 -1917.3971 0 -149.11346 1306.17
|
||||||
|
20 539.94305 -1778.786 0 -150.72199 2492.7873
|
||||||
|
30 449.49509 -1506.4706 0 -151.12989 4667.6248
|
||||||
|
40 331.86049 -1151.7344 0 -151.09164 7379.764
|
||||||
|
50 258.27083 -929.8024 0 -151.05092 9103.558
|
||||||
|
60 256.1869 -923.58742 0 -151.1195 9252.9158
|
||||||
|
70 281.76061 -1000.7367 0 -151.1576 8739.2518
|
||||||
|
80 300.28534 -1056.589 0 -151.15321 8324.8812
|
||||||
|
90 305.83368 -1073.3097 0 -151.14426 8175.2478
|
||||||
|
100 304.06857 -1067.9843 0 -151.14112 8191.234
|
||||||
|
Loop time of 3.41779 on 1 procs for 100 steps with 23328 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 3.27187 (95.7305)
|
||||||
|
Neigh time (%) = 0.0658 (1.92522)
|
||||||
|
Comm time (%) = 0.0221024 (0.646685)
|
||||||
|
Outpt time (%) = 0.000823975 (0.0241084)
|
||||||
|
Other time (%) = 0.0571954 (1.67346)
|
||||||
|
|
||||||
|
Nlocal: 23328 ave 23328 max 23328 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 22235 ave 22235 max 22235 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 2183715
|
||||||
|
Ave neighs/atom = 93.6092
|
||||||
|
Neighbor list builds = 1
|
||||||
|
Dangerous builds = 0
|
||||||
|
unfix 2
|
||||||
|
|
||||||
|
# MSST fix
|
||||||
|
fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
|
||||||
|
MSST parameters:
|
||||||
|
Shock in z direction
|
||||||
|
Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
|
||||||
|
Shock velocity = 2.80000e+01
|
||||||
|
Artificial viscosity (units of mass/length/time) = 3.00000e+02
|
||||||
|
Initial pressure calculated on first step
|
||||||
|
Initial volume calculated on first step
|
||||||
|
Initial energy calculated on first step
|
||||||
|
|
||||||
|
# this is needed to make etotal equal the MSST conserved quantity
|
||||||
|
fix_modify msst energy yes
|
||||||
|
|
||||||
|
variable dhug equal f_msst[1]
|
||||||
|
variable dray equal f_msst[2]
|
||||||
|
variable lgr_vel equal f_msst[3]
|
||||||
|
variable lgr_pos equal f_msst[4]
|
||||||
|
|
||||||
|
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
|
||||||
|
|
||||||
|
#dump id all atom 50 dump.msst
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Fix MSST v0 = 8.97521e+05
|
||||||
|
Fix MSST p0 = 8.10679e+03
|
||||||
|
Fix MSST e0 = to be -1.51141e+02
|
||||||
|
Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02
|
||||||
|
Memory usage per processor = 17.2384 Mbytes
|
||||||
|
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
|
||||||
|
100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318
|
||||||
|
110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721
|
||||||
|
120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018
|
||||||
|
130 296.02228 892.5816 -1043.9407 96.4602 96.4602 96.283468 8456.2492 8412.6368 8392.5853 -151.35912 1.2945465 37.811981 0.05130089 -1.6783851 -0.87840575
|
||||||
|
140 298.19024 899.11855 -1050.5482 96.4602 96.4602 96.228236 8430.5151 8415.6802 8414.2537 -151.42965 1.2243399 -18.01985 0.067333442 -2.2371818 -4.0330712
|
||||||
|
150 300.86421 907.18122 -1058.6966 96.4602 96.4602 96.174681 8399.4697 8396.2236 8420.9004 -151.51534 1.1598278 -86.5197 0.082879112 -2.7956634 -7.0824881
|
||||||
|
160 303.34119 914.64996 -1066.2388 96.4602 96.4602 96.122673 8388.3438 8360.5024 8428.751 -151.58881 1.0977647 -151.64553 0.097975827 -3.353839 -10.033902
|
||||||
|
170 304.87769 919.28288 -1070.961 96.4602 96.4602 96.072088 8408.8694 8333.4337 8449.5665 -151.67812 1.044322 -201.80899 0.11265931 -3.9117174 -12.897768
|
||||||
|
180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622
|
||||||
|
190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999
|
||||||
|
200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149
|
||||||
|
Loop time of 4.36974 on 1 procs for 100 steps with 23328 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 3.28512 (75.1789)
|
||||||
|
Neigh time (%) = 0.132638 (3.03538)
|
||||||
|
Comm time (%) = 0.0216973 (0.496535)
|
||||||
|
Outpt time (%) = 0.0132208 (0.302553)
|
||||||
|
Other time (%) = 0.917059 (20.9866)
|
||||||
|
|
||||||
|
Nlocal: 23328 ave 23328 max 23328 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 22205 ave 22205 max 22205 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 2183494
|
||||||
|
Ave neighs/atom = 93.5997
|
||||||
|
Neighbor list builds = 2
|
||||||
|
Dangerous builds = 0
|
||||||
135
examples/msst/log.msst.18Feb13.linux.4
Normal file
135
examples/msst/log.msst.18Feb13.linux.4
Normal file
@ -0,0 +1,135 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# LJ test of msst shock dynamics
|
||||||
|
|
||||||
|
# Energy in eV, time in ps, distance in angstroms.
|
||||||
|
units metal
|
||||||
|
boundary p p p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
timestep 1e-03
|
||||||
|
|
||||||
|
lattice fcc 5.3589
|
||||||
|
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
|
||||||
|
|
||||||
|
## Specify the box as a given number of unit cells.
|
||||||
|
region box1 block 0 18 0 18 0 18 units lattice
|
||||||
|
|
||||||
|
## Instantiate the system.
|
||||||
|
create_box 1 box1
|
||||||
|
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
create_atoms 1 region box1
|
||||||
|
Created 23328 atoms
|
||||||
|
|
||||||
|
mass 1 40.00
|
||||||
|
|
||||||
|
# Initial velocities correspond to around 300K.
|
||||||
|
velocity all create 600.0 9999
|
||||||
|
|
||||||
|
pair_style lj/cut 10
|
||||||
|
pair_coeff 1 1 0.01032 3.405
|
||||||
|
|
||||||
|
timestep 2e-3
|
||||||
|
|
||||||
|
# Equilibrate the system
|
||||||
|
fix 2 all nve
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 5.55383 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 600 -1943.9014 0 -134.75058 992.06384
|
||||||
|
10 586.47212 -1917.4465 0 -149.08565 1305.7368
|
||||||
|
20 540.13678 -1779.3375 0 -150.68935 2488.8545
|
||||||
|
30 450.11466 -1508.2891 0 -151.08028 4655.1306
|
||||||
|
40 332.99843 -1155.1208 0 -151.04685 7357.5162
|
||||||
|
50 259.2571 -932.72753 0 -151.0022 9086.2087
|
||||||
|
60 256.22581 -923.67654 0 -151.0913 9257.1571
|
||||||
|
70 281.12085 -998.79866 0 -151.14863 8759.7887
|
||||||
|
80 299.37658 -1053.8476 0 -151.1519 8352.9467
|
||||||
|
90 304.24026 -1068.4941 0 -151.13319 8218.1594
|
||||||
|
100 301.9683 -1061.6332 0 -151.12284 8244.1277
|
||||||
|
Loop time of 0.921801 on 4 procs for 100 steps with 23328 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.834578 (90.5377)
|
||||||
|
Neigh time (%) = 0.0168348 (1.82629)
|
||||||
|
Comm time (%) = 0.0523829 (5.68267)
|
||||||
|
Outpt time (%) = 0.000578165 (0.0627212)
|
||||||
|
Other time (%) = 0.0174276 (1.8906)
|
||||||
|
|
||||||
|
Nlocal: 5832 ave 5850 max 5813 min
|
||||||
|
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||||
|
Nghost: 10571 ave 10590 max 10553 min
|
||||||
|
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||||
|
Neighs: 545762 ave 548069 max 543643 min
|
||||||
|
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 2183047
|
||||||
|
Ave neighs/atom = 93.5805
|
||||||
|
Neighbor list builds = 1
|
||||||
|
Dangerous builds = 0
|
||||||
|
unfix 2
|
||||||
|
|
||||||
|
# MSST fix
|
||||||
|
fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
|
||||||
|
MSST parameters:
|
||||||
|
Shock in z direction
|
||||||
|
Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
|
||||||
|
Shock velocity = 2.80000e+01
|
||||||
|
Artificial viscosity (units of mass/length/time) = 3.00000e+02
|
||||||
|
Initial pressure calculated on first step
|
||||||
|
Initial volume calculated on first step
|
||||||
|
Initial energy calculated on first step
|
||||||
|
|
||||||
|
# this is needed to make etotal equal the MSST conserved quantity
|
||||||
|
fix_modify msst energy yes
|
||||||
|
|
||||||
|
variable dhug equal f_msst[1]
|
||||||
|
variable dray equal f_msst[2]
|
||||||
|
variable lgr_vel equal f_msst[3]
|
||||||
|
variable lgr_pos equal f_msst[4]
|
||||||
|
|
||||||
|
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
|
||||||
|
|
||||||
|
#dump id all atom 50 dump.msst
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Fix MSST v0 = 8.97521e+05
|
||||||
|
Fix MSST p0 = 8.18624e+03
|
||||||
|
Fix MSST e0 = to be -1.51123e+02
|
||||||
|
Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02
|
||||||
|
Memory usage per processor = 5.55383 Mbytes
|
||||||
|
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
|
||||||
|
100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034
|
||||||
|
110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557
|
||||||
|
120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307
|
||||||
|
130 297.34893 896.58179 -1047.945 96.4602 96.4602 96.284029 8379.2516 8394.8806 8416.2669 -151.36322 1.2881444 -17.170168 0.051138087 -1.6783905 -0.96527961
|
||||||
|
140 299.71946 903.72952 -1055.1787 96.4602 96.4602 96.22888 8357.0358 8388.6743 8424.3188 -151.44922 1.221125 -86.501161 0.067146366 -2.2371908 -4.1195182
|
||||||
|
150 301.79241 909.97998 -1061.4976 96.4602 96.4602 96.175327 8332.7118 8393.7027 8434.6177 -151.51765 1.1560248 -151.34689 0.082691635 -2.7956762 -7.172084
|
||||||
|
160 303.18249 914.17141 -1065.7667 96.4602 96.4602 96.123244 8321.1154 8413.1248 8454.5596 -151.59527 1.0977348 -204.4864 0.097810061 -3.3538554 -10.134387
|
||||||
|
170 304.34089 917.66428 -1069.3198 96.4602 96.4602 96.072522 8327.6227 8431.1177 8467.92 -151.65554 1.0390628 -262.29751 0.11253339 -3.9117366 -13.01442
|
||||||
|
180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462
|
||||||
|
190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801
|
||||||
|
200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378
|
||||||
|
Loop time of 1.17268 on 4 procs for 100 steps with 23328 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.841547 (71.7624)
|
||||||
|
Neigh time (%) = 0.0342548 (2.92106)
|
||||||
|
Comm time (%) = 0.0479164 (4.08604)
|
||||||
|
Outpt time (%) = 0.00436926 (0.372586)
|
||||||
|
Other time (%) = 0.244597 (20.8579)
|
||||||
|
|
||||||
|
Nlocal: 5832 ave 5874 max 5803 min
|
||||||
|
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||||
|
Nghost: 10563.8 ave 10588 max 10526 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||||
|
Neighs: 545708 ave 550787 max 542668 min
|
||||||
|
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 2182834
|
||||||
|
Ave neighs/atom = 93.5714
|
||||||
|
Neighbor list builds = 2
|
||||||
|
Dangerous builds = 0
|
||||||
11
examples/neb/log.neb.hop1.18Feb13.linux.4
Normal file
11
examples/neb/log.neb.hop1.18Feb13.linux.4
Normal file
@ -0,0 +1,11 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
Running on 4 partitions of processors
|
||||||
|
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||||
|
0 4394.415 2794.6751 0.41279209 4.8987813 4588.501 0.43598632 0.42993506 1.8911387 0 -3.053578 0.33333333 -2.6175917 0.66666667 -2.7448543 1 -3.0475267
|
||||||
|
100 0.16491797 0.11704265 0.073253678 0.15376032 0.16852504 0.0070973947 0.0022716577 2.2924235 0 -3.0535878 0.32028055 -3.0473424 0.63279844 -3.0464904 1 -3.0487621
|
||||||
|
167 0.099489681 0.075645838 0.058144199 0.074832649 0.20958916 0.0070828454 0.0022622141 2.3072232 0 -3.053591 0.31925954 -3.0473496 0.64307831 -3.0465082 1 -3.0487704
|
||||||
|
Climbing replica = 3
|
||||||
|
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||||
|
167 0.20958916 0.18030355 0.058144199 0.074832649 0.20958916 0.0070828454 0.0022622141 2.3072232 0 -3.053591 0.31925954 -3.0473496 0.64307831 -3.0465082 1 -3.0487704
|
||||||
|
267 0.15398043 0.13842303 0.053188236 0.064560479 0.15398043 0.0070933391 0.0022732427 2.3091348 0 -3.053592 0.31934334 -3.047352 0.63302643 -3.0464987 1 -3.0487719
|
||||||
|
339 0.099312103 0.088450672 0.042522861 0.048330586 0.099312103 0.0071036621 0.002284228 2.3132329 0 -3.0535938 0.31606593 -3.0473883 0.61753222 -3.0464901 1 -3.0487743
|
||||||
19
examples/neb/log.neb.hop2.18Feb13.linux.4
Normal file
19
examples/neb/log.neb.hop2.18Feb13.linux.4
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
Running on 4 partitions of processors
|
||||||
|
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||||
|
0 14.470556 10.654221 0.40467815 5.0039317 14.654382 0.0018497549 0.00068389874 0.98392852 0 -3.0514828 0.33333333 -3.0496331 0.66666667 -3.049639 1 -3.050317
|
||||||
|
100 0.30693642 0.14214612 0.064540435 0.18992386 0.55839627 0.0015370681 0.0015317937 1.155908 0 -3.0514877 0.28786213 -3.0503592 0.58937589 -3.0499507 1 -3.0514825
|
||||||
|
200 0.10867436 0.057454792 0.043842067 0.051490038 0.84846595 0.0014585096 0.001457658 1.1692143 0 -3.051491 0.29660843 -3.050316 0.62299493 -3.0500325 1 -3.0514902
|
||||||
|
300 0.11662168 0.030516737 0.030666311 0.034651023 1.0116774 0.0014064671 0.0014060807 1.1700677 0 -3.0514927 0.30984279 -3.05026 0.64188282 -3.0500862 1 -3.0514923
|
||||||
|
400 0.057106221 0.016512887 0.020989339 0.023348884 1.1072181 0.0013732957 0.0013731118 1.1704502 0 -3.0514936 0.31945381 -3.0502218 0.65251914 -3.0501203 1 -3.0514934
|
||||||
|
500 0.093684293 0.021481358 0.014823818 0.01669741 1.1580507 0.0013547017 0.0013546054 1.1706327 0 -3.051494 0.32491587 -3.0502011 0.65816371 -3.0501393 1 -3.0514939
|
||||||
|
600 0.02560367 0.0056944922 0.0095793714 0.010672043 1.1952184 0.0013409641 0.0013409194 1.1708165 0 -3.0514942 0.32892103 -3.0501865 0.6622228 -3.0501532 1 -3.0514941
|
||||||
|
700 0.053702771 0.012476635 0.0068206548 0.0077241137 1.2464658 0.0013348463 0.0013348207 1.1708921 0 -3.0514943 0.33065695 -3.0501803 0.66397271 -3.0501594 1 -3.0514942
|
||||||
|
720 0.0093868547 0.0029986965 0.0065969518 0.0073833131 1.2468529 0.0013343964 0.0013343722 1.1709106 0 -3.0514943 0.33077105 -3.0501798 0.66408416 -3.0501599 1 -3.0514943
|
||||||
|
Climbing replica = 3
|
||||||
|
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
||||||
|
720 1.2468529 1.2166503 0.0065969518 0.0073833131 1.2468529 0.0013343964 0.0013343722 1.1709106 0 -3.0514943 0.33077105 -3.0501798 0.66408416 -3.0501599 1 -3.0514943
|
||||||
|
820 0.14126642 0.078847007 0.0044950467 0.0051237953 0.14126642 0.0016023457 0.0016023321 1.1716496 0 -3.0514943 0.28575219 -3.0503638 0.50149409 -3.049892 1 -3.0514943
|
||||||
|
920 0.043110818 0.038638164 0.003579024 0.0040777949 0.012030411 0.0016020443 0.0016020343 1.1725483 0 -3.0514943 0.26947368 -3.0504461 0.50334153 -3.0498923 1 -3.0514943
|
||||||
|
1020 0.030296371 0.011719629 0.0024503979 0.002861026 0.030296371 0.0016019293 0.001601923 1.1739155 0 -3.0514943 0.25797318 -3.0505101 0.50450691 -3.0498924 1 -3.0514943
|
||||||
|
1102 0.0092997898 0.0056166831 0.0018951803 0.0022471504 0.0078955098 0.0016018729 0.0016018682 1.1743883 0 -3.0514943 0.25524857 -3.0505268 0.50492227 -3.0498925 1 -3.0514943
|
||||||
112
examples/nemd/log.nemd.18Feb13.linux.1
Normal file
112
examples/nemd/log.nemd.18Feb13.linux.1
Normal file
@ -0,0 +1,112 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d NEMD simulation
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
dimension 2d
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||||
|
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
||||||
|
create_box 2 box
|
||||||
|
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 160 atoms
|
||||||
|
mass * 1.0
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
|
||||||
|
|
||||||
|
region slice block 4 6 INF INF INF INF
|
||||||
|
set region slice type 2
|
||||||
|
40 settings made for type
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1
|
||||||
|
|
||||||
|
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
|
||||||
|
fix 2 all deform 1 xy erate 0.01 remap v
|
||||||
|
|
||||||
|
#dump 1 all custom 5000 dump.nemd id type x y z
|
||||||
|
|
||||||
|
#dump 1 all image 1000 image.*.jpg type type adiam 1.2
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
thermo 1000
|
||||||
|
|
||||||
|
run 50000
|
||||||
|
Memory usage per processor = 2.0627 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 1.44 0 0 1.431 1.2080502 189.52855
|
||||||
|
1000 1.1132807 0.27905278 0 1.3853755 6.5147704 189.52855
|
||||||
|
2000 1.0443617 0.2588631 0 1.2966975 5.8123077 189.52855
|
||||||
|
3000 0.99740048 0.30663122 0 1.2977979 6.7893948 189.52855
|
||||||
|
4000 1.0452154 0.2549558 0 1.2936386 5.9682721 189.52855
|
||||||
|
5000 1.0446171 0.24804329 0 1.2861316 6.0510081 189.52855
|
||||||
|
6000 0.99414736 0.27672942 0 1.2646634 6.1314117 189.52855
|
||||||
|
7000 0.98222339 0.25264497 0 1.2287295 5.835047 189.52855
|
||||||
|
8000 1.0949044 0.21576814 0 1.3038294 5.491461 189.52855
|
||||||
|
9000 1.0926686 0.24221385 0 1.3280532 6.3130763 189.52855
|
||||||
|
10000 1.076097 0.2855754 0 1.3549468 5.8734258 189.52855
|
||||||
|
11000 0.99180114 0.32327904 0 1.3088814 6.7664177 189.52855
|
||||||
|
12000 0.92157563 0.3649801 0 1.2807959 7.1346057 189.52855
|
||||||
|
13000 1.0357975 0.24757954 0 1.2769033 5.1431799 189.52855
|
||||||
|
14000 1.0007104 0.23333402 0 1.22779 5.7856096 189.52855
|
||||||
|
15000 0.99137134 0.24780673 0 1.232982 6.1361025 189.52855
|
||||||
|
16000 0.94735806 0.285215 0 1.2266521 6.5489235 189.52855
|
||||||
|
17000 0.92947519 0.35111458 0 1.2747806 6.8906691 189.52855
|
||||||
|
18000 0.93468492 0.30314528 0 1.2319884 6.7846869 189.52855
|
||||||
|
19000 0.97664561 0.22133285 0 1.1918744 5.1668518 189.52855
|
||||||
|
20000 0.92288444 0.24361535 0 1.1607318 5.8575076 189.52855
|
||||||
|
21000 0.95982212 0.23711835 0 1.1909416 6.1133698 189.52855
|
||||||
|
22000 0.94710657 0.30873344 0 1.2499206 6.7011709 189.52855
|
||||||
|
23000 0.95315902 0.25917016 0 1.2063719 6.436954 189.52855
|
||||||
|
24000 0.92248708 0.25883982 0 1.1755614 6.7367986 189.52855
|
||||||
|
25000 0.90317019 0.26834925 0 1.1658746 5.8271823 189.52855
|
||||||
|
26000 0.91432206 0.29952864 0 1.2081362 7.2639988 189.52855
|
||||||
|
27000 1.0070883 0.25437551 0 1.2551695 5.9319042 189.52855
|
||||||
|
28000 0.90757676 0.33894646 0 1.2408509 6.5341369 189.52855
|
||||||
|
29000 0.93635654 0.27447038 0 1.2049747 5.7410459 189.52855
|
||||||
|
30000 1.0260914 0.26547724 0 1.2851555 6.7175944 189.52855
|
||||||
|
31000 1.0885528 0.22068838 0 1.3024377 5.9614548 189.52855
|
||||||
|
32000 0.99983894 0.26432646 0 1.2579164 5.6537115 189.52855
|
||||||
|
33000 0.98254278 0.25012552 0 1.2265274 6.00352 189.52855
|
||||||
|
34000 1.0461448 0.239846 0 1.2794524 5.8594944 189.52855
|
||||||
|
35000 1.0600085 0.32706153 0 1.3804449 7.1757696 189.52855
|
||||||
|
36000 1.0293724 0.37370741 0 1.3966463 7.1818303 189.52855
|
||||||
|
37000 0.99724062 0.35645069 0 1.3474586 7.3712517 189.52855
|
||||||
|
38000 1.1355196 0.23285267 0 1.3612752 5.9101916 189.52855
|
||||||
|
39000 1.0750755 0.31068535 0 1.3790417 6.7523098 189.52855
|
||||||
|
40000 1.0269017 0.38361397 0 1.4040975 7.532356 189.52855
|
||||||
|
41000 0.98265149 0.34340216 0 1.3199121 6.9652101 189.52855
|
||||||
|
42000 0.95262128 0.36420847 0 1.3108759 7.5380723 189.52855
|
||||||
|
43000 1.0124646 0.25137287 0 1.2575095 6.6275506 189.52855
|
||||||
|
44000 0.95142407 0.29804153 0 1.2435192 5.9780096 189.52855
|
||||||
|
45000 0.99724723 0.19281581 0 1.1838302 5.4332418 189.52855
|
||||||
|
46000 0.90112949 0.29935892 0 1.1948564 7.0600659 189.52855
|
||||||
|
47000 0.8786086 0.34312007 0 1.2162374 6.4678979 189.52855
|
||||||
|
48000 1.0516991 0.17931414 0 1.2244401 5.5158284 189.52855
|
||||||
|
49000 0.98386816 0.26044721 0 1.2381662 5.8913908 189.52855
|
||||||
|
50000 1.0316312 0.19654107 0 1.2217246 5.2461518 189.52855
|
||||||
|
Loop time of 1.12043 on 1 procs for 50000 steps with 160 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.199276 (17.7856)
|
||||||
|
Neigh time (%) = 0.139233 (12.4267)
|
||||||
|
Comm time (%) = 0.0540705 (4.82586)
|
||||||
|
Outpt time (%) = 0.000417948 (0.0373023)
|
||||||
|
Other time (%) = 0.727435 (64.9245)
|
||||||
|
|
||||||
|
Nlocal: 160 ave 160 max 160 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 66 ave 66 max 66 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 351 ave 351 max 351 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 351
|
||||||
|
Ave neighs/atom = 2.19375
|
||||||
|
Neighbor list builds = 5281
|
||||||
|
Dangerous builds = 0
|
||||||
112
examples/nemd/log.nemd.18Feb13.linux.4
Normal file
112
examples/nemd/log.nemd.18Feb13.linux.4
Normal file
@ -0,0 +1,112 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d NEMD simulation
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
dimension 2d
|
||||||
|
|
||||||
|
lattice sq2 0.8442
|
||||||
|
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
||||||
|
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
||||||
|
create_box 2 box
|
||||||
|
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 160 atoms
|
||||||
|
mass * 1.0
|
||||||
|
|
||||||
|
velocity all create 1.44 87287 loop geom
|
||||||
|
|
||||||
|
region slice block 4 6 INF INF INF INF
|
||||||
|
set region slice type 2
|
||||||
|
40 settings made for type
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
pair_coeff * * 1.0 1.0 1.0
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 0 every 1
|
||||||
|
|
||||||
|
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
|
||||||
|
fix 2 all deform 1 xy erate 0.01 remap v
|
||||||
|
|
||||||
|
#dump 1 all custom 5000 dump.nemd id type x y z
|
||||||
|
|
||||||
|
#dump 1 all image 1000 image.*.jpg type type adiam 1.2
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
thermo 1000
|
||||||
|
|
||||||
|
run 50000
|
||||||
|
Memory usage per processor = 2.06108 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 1.44 0 0 1.431 1.2080502 189.52855
|
||||||
|
1000 1.124295 0.28924371 0 1.4065119 7.0530596 189.52855
|
||||||
|
2000 0.95544082 0.41610026 0 1.3655696 8.2906389 189.52855
|
||||||
|
3000 1.0379332 0.3006166 0 1.3320627 6.6571959 189.52855
|
||||||
|
4000 1.0384606 0.21868978 0 1.25066 5.5810527 189.52855
|
||||||
|
5000 0.94117133 0.28986466 0 1.2251537 6.7004134 189.52855
|
||||||
|
6000 0.8855088 0.29250925 0 1.1724836 6.0234641 189.52855
|
||||||
|
7000 0.89371735 0.22907448 0 1.1172061 6.0996491 189.52855
|
||||||
|
8000 0.91424769 0.21379978 0 1.1223334 5.3165508 189.52855
|
||||||
|
9000 0.90042293 0.21884136 0 1.1136366 5.488714 189.52855
|
||||||
|
10000 0.85048519 0.25030732 0 1.095477 5.6995459 189.52855
|
||||||
|
11000 0.84698813 0.26740545 0 1.1090999 6.0227022 189.52855
|
||||||
|
12000 0.84154976 0.27476871 0 1.1110588 6.1957407 189.52855
|
||||||
|
13000 0.95858623 0.24922085 0 1.2018159 6.1788034 189.52855
|
||||||
|
14000 1.0214286 0.21791039 0 1.2329551 5.4418702 189.52855
|
||||||
|
15000 1.0398737 0.2633112 0 1.2966857 6.4069155 189.52855
|
||||||
|
16000 1.0064086 0.32204447 0 1.322163 6.9037595 189.52855
|
||||||
|
17000 0.95972629 0.32803912 0 1.2817671 6.816773 189.52855
|
||||||
|
18000 0.97474673 0.27514532 0 1.2437999 6.5619061 189.52855
|
||||||
|
19000 0.98058523 0.29730787 0 1.2717644 6.3947579 189.52855
|
||||||
|
20000 1.0096005 0.29191846 0 1.2952089 6.5005373 189.52855
|
||||||
|
21000 1.0340906 0.30603597 0 1.3336635 6.6365016 189.52855
|
||||||
|
22000 1.0986576 0.25246406 0 1.3442551 6.3254116 189.52855
|
||||||
|
23000 1.0118481 0.31753984 0 1.3230639 6.0921359 189.52855
|
||||||
|
24000 1.0766759 0.20245452 0 1.2724012 5.4505434 189.52855
|
||||||
|
25000 1.1081144 0.1941749 0 1.2953635 5.4769844 189.52855
|
||||||
|
26000 1.0100198 0.29200311 0 1.2957102 6.4496868 189.52855
|
||||||
|
27000 1.0780229 0.22518995 0 1.2964752 5.4742933 189.52855
|
||||||
|
28000 0.95411135 0.30374431 0 1.2518925 6.4759593 189.52855
|
||||||
|
29000 0.89919125 0.33340443 0 1.2269757 7.2806173 189.52855
|
||||||
|
30000 1.0252498 0.21740235 0 1.2362443 6.0225096 189.52855
|
||||||
|
31000 0.94842379 0.29574176 0 1.2382379 6.6857537 189.52855
|
||||||
|
32000 0.98564692 0.28884608 0 1.2683327 5.8893159 189.52855
|
||||||
|
33000 1.0203197 0.25128893 0 1.2652316 6.3876672 189.52855
|
||||||
|
34000 0.92927072 0.35791559 0 1.2813784 6.9518532 189.52855
|
||||||
|
35000 1.0595999 0.2526221 0 1.3055995 6.3468891 189.52855
|
||||||
|
36000 1.0080572 0.3373598 0 1.3391167 6.8836622 189.52855
|
||||||
|
37000 1.0371553 0.39107985 0 1.421753 7.8264775 189.52855
|
||||||
|
38000 1.1399348 0.32003125 0 1.4528415 6.7472192 189.52855
|
||||||
|
39000 1.1719539 0.28244065 0 1.4470698 6.1962707 189.52855
|
||||||
|
40000 1.160549 0.2692168 0 1.4225124 6.4898037 189.52855
|
||||||
|
41000 1.082068 0.31445471 0 1.3897598 7.1045082 189.52855
|
||||||
|
42000 1.1200126 0.24056295 0 1.3535754 6.1401582 189.52855
|
||||||
|
43000 1.1131393 0.25879245 0 1.3649747 5.6653752 189.52855
|
||||||
|
44000 1.0584865 0.28294496 0 1.3348159 6.7007718 189.52855
|
||||||
|
45000 1.1250306 0.22801778 0 1.346017 5.5953791 189.52855
|
||||||
|
46000 1.0799948 0.25829243 0 1.3315373 6.2101875 189.52855
|
||||||
|
47000 1.0466019 0.30437314 0 1.3444338 6.5602361 189.52855
|
||||||
|
48000 0.99707221 0.2760815 0 1.266922 6.3946457 189.52855
|
||||||
|
49000 0.96261953 0.29992833 0 1.2565315 6.7358834 189.52855
|
||||||
|
50000 0.91044957 0.33413644 0 1.2388957 6.7732395 189.52855
|
||||||
|
Loop time of 0.875128 on 4 procs for 50000 steps with 160 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0523399 (5.98083)
|
||||||
|
Neigh time (%) = 0.0384604 (4.39483)
|
||||||
|
Comm time (%) = 0.346787 (39.6271)
|
||||||
|
Outpt time (%) = 0.000826657 (0.0944613)
|
||||||
|
Other time (%) = 0.436714 (49.9028)
|
||||||
|
|
||||||
|
Nlocal: 40 ave 42 max 38 min
|
||||||
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||||
|
Nghost: 36.25 ave 42 max 34 min
|
||||||
|
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||||
|
Neighs: 91 ave 103 max 84 min
|
||||||
|
Histogram: 1 1 0 1 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 364
|
||||||
|
Ave neighs/atom = 2.275
|
||||||
|
Neighbor list builds = 5274
|
||||||
|
Dangerous builds = 0
|
||||||
137
examples/obstacle/log.obstacle.18Feb13.linux.1
Normal file
137
examples/obstacle/log.obstacle.18Feb13.linux.1
Normal file
@ -0,0 +1,137 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d LJ obstacle flow
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.7
|
||||||
|
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||||
|
region box block 0 40 0 10 -0.25 0.25
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 840 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 1.12246
|
||||||
|
pair_coeff * * 1.0 1.0 1.12246
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
120 atoms in group lower
|
||||||
|
region 2 block INF INF 8.75 INF INF INF
|
||||||
|
group upper region 2
|
||||||
|
120 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
240 atoms in group boundary
|
||||||
|
group flow subtract all boundary
|
||||||
|
600 atoms in group flow
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
120 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
120 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute mobile flow temp
|
||||||
|
velocity flow create 1.0 482748 temp mobile
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||||
|
fix_modify 2 temp mobile
|
||||||
|
|
||||||
|
# Poiselle flow
|
||||||
|
|
||||||
|
velocity boundary set 0.0 0.0 0.0
|
||||||
|
fix 3 lower setforce 0.0 0.0 0.0
|
||||||
|
fix 4 upper setforce 0.0 NULL 0.0
|
||||||
|
fix 5 upper aveforce 0.0 -0.5 0.0
|
||||||
|
fix 6 flow addforce 1.0 0.0 0.0
|
||||||
|
|
||||||
|
# 2 obstacles
|
||||||
|
|
||||||
|
region void1 sphere 10 4 0 3
|
||||||
|
delete_atoms region void1
|
||||||
|
Deleted 36 atoms, new total = 804
|
||||||
|
region void2 sphere 20 7 0 3
|
||||||
|
delete_atoms region void2
|
||||||
|
Deleted 35 atoms, new total = 769
|
||||||
|
|
||||||
|
fix 7 flow indent 100 sphere 10 4 0 4
|
||||||
|
fix 8 flow indent 100 sphere 20 7 0 4
|
||||||
|
fix 9 all enforce2d
|
||||||
|
|
||||||
|
# Run
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify temp mobile
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.obstacle
|
||||||
|
|
||||||
|
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 25000
|
||||||
|
Memory usage per processor = 2.07044 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 1.0027471 0 0 0.68849216 0.46317653 1143.0857
|
||||||
|
1000 1 -0.33689286 0 0.34971312 1.2905426 1286.7728
|
||||||
|
2000 1 -0.36746164 0 0.31914434 1.1668828 1313.44
|
||||||
|
3000 1 -0.52004751 0 0.16655848 1.4177739 1324.489
|
||||||
|
4000 1 -0.50683869 0 0.17976729 1.4851498 1370.896
|
||||||
|
5000 1 -0.49074513 0 0.19586085 1.2870129 1411.5513
|
||||||
|
6000 1 -0.45051896 0 0.23608702 1.2173953 1441.7581
|
||||||
|
7000 1 -0.44428914 0 0.24231685 1.2136189 1451.7268
|
||||||
|
8000 1 -0.41943736 0 0.26716862 1.0476856 1463.0805
|
||||||
|
9000 1 -0.42143857 0 0.26516741 1.1040812 1449.7584
|
||||||
|
10000 1 -0.40181705 0 0.28478893 0.97148485 1448.5974
|
||||||
|
11000 1 -0.4088962 0 0.27770978 1.1761219 1440.3567
|
||||||
|
12000 1 -0.38630717 0 0.30029881 1.0593811 1444.9934
|
||||||
|
13000 1 -0.37152911 0 0.31507687 0.98075952 1448.0726
|
||||||
|
14000 1 -0.37370096 0 0.31290502 1.0046443 1449.4749
|
||||||
|
15000 1 -0.39915937 0 0.28744662 1.0240313 1452.3583
|
||||||
|
16000 1 -0.37562636 0 0.31097963 1.0053468 1452.3514
|
||||||
|
17000 1 -0.35736161 0 0.32924437 1.070682 1452.898
|
||||||
|
18000 1 -0.38767402 0 0.29893196 1.0418661 1456.1288
|
||||||
|
19000 1 -0.38489181 0 0.30171417 1.0361798 1446.8804
|
||||||
|
20000 1 -0.39521864 0 0.29138735 1.0754044 1447.4619
|
||||||
|
21000 1 -0.37845983 0 0.30814615 1.0072922 1453.8721
|
||||||
|
22000 1 -0.40926684 0 0.27733914 1.0929362 1452.8181
|
||||||
|
23000 1 -0.3586683 0 0.32793768 1.006092 1459.6104
|
||||||
|
24000 1 -0.38908821 0 0.29751777 0.95291948 1464.8522
|
||||||
|
25000 1 -0.38890426 0 0.29770172 0.95284427 1455.9361
|
||||||
|
Loop time of 1.73023 on 1 procs for 25000 steps with 769 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.509133 (29.4258)
|
||||||
|
Neigh time (%) = 0.144696 (8.36287)
|
||||||
|
Comm time (%) = 0.02689 (1.55413)
|
||||||
|
Outpt time (%) = 0.000263929 (0.015254)
|
||||||
|
Other time (%) = 1.04924 (60.6419)
|
||||||
|
|
||||||
|
Nlocal: 769 ave 769 max 769 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 48 ave 48 max 48 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 1624 ave 1624 max 1624 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1624
|
||||||
|
Ave neighs/atom = 2.11183
|
||||||
|
Neighbor list builds = 1642
|
||||||
|
Dangerous builds = 0
|
||||||
137
examples/obstacle/log.obstacle.18Feb13.linux.4
Normal file
137
examples/obstacle/log.obstacle.18Feb13.linux.4
Normal file
@ -0,0 +1,137 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d LJ obstacle flow
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
boundary p s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
# create geometry
|
||||||
|
|
||||||
|
lattice hex 0.7
|
||||||
|
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
||||||
|
region box block 0 40 0 10 -0.25 0.25
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
||||||
|
4 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 840 atoms
|
||||||
|
|
||||||
|
mass 1 1.0
|
||||||
|
mass 2 1.0
|
||||||
|
mass 3 1.0
|
||||||
|
|
||||||
|
# LJ potentials
|
||||||
|
|
||||||
|
pair_style lj/cut 1.12246
|
||||||
|
pair_coeff * * 1.0 1.0 1.12246
|
||||||
|
|
||||||
|
# define groups
|
||||||
|
|
||||||
|
region 1 block INF INF INF 1.25 INF INF
|
||||||
|
group lower region 1
|
||||||
|
120 atoms in group lower
|
||||||
|
region 2 block INF INF 8.75 INF INF INF
|
||||||
|
group upper region 2
|
||||||
|
120 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
240 atoms in group boundary
|
||||||
|
group flow subtract all boundary
|
||||||
|
600 atoms in group flow
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
120 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
120 settings made for type
|
||||||
|
|
||||||
|
# initial velocities
|
||||||
|
|
||||||
|
compute mobile flow temp
|
||||||
|
velocity flow create 1.0 482748 temp mobile
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
||||||
|
fix_modify 2 temp mobile
|
||||||
|
|
||||||
|
# Poiselle flow
|
||||||
|
|
||||||
|
velocity boundary set 0.0 0.0 0.0
|
||||||
|
fix 3 lower setforce 0.0 0.0 0.0
|
||||||
|
fix 4 upper setforce 0.0 NULL 0.0
|
||||||
|
fix 5 upper aveforce 0.0 -0.5 0.0
|
||||||
|
fix 6 flow addforce 1.0 0.0 0.0
|
||||||
|
|
||||||
|
# 2 obstacles
|
||||||
|
|
||||||
|
region void1 sphere 10 4 0 3
|
||||||
|
delete_atoms region void1
|
||||||
|
Deleted 36 atoms, new total = 804
|
||||||
|
region void2 sphere 20 7 0 3
|
||||||
|
delete_atoms region void2
|
||||||
|
Deleted 35 atoms, new total = 769
|
||||||
|
|
||||||
|
fix 7 flow indent 100 sphere 10 4 0 4
|
||||||
|
fix 8 flow indent 100 sphere 20 7 0 4
|
||||||
|
fix 9 all enforce2d
|
||||||
|
|
||||||
|
# Run
|
||||||
|
|
||||||
|
timestep 0.003
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify temp mobile
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.obstacle
|
||||||
|
|
||||||
|
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 25000
|
||||||
|
Memory usage per processor = 2.06043 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 1.0004177 0 0 0.68689281 0.46210058 1143.0857
|
||||||
|
1000 1 -0.32494012 0 0.36166587 1.2240503 1282.5239
|
||||||
|
2000 1 -0.37815616 0 0.30844982 1.0642877 1312.5691
|
||||||
|
3000 1 -0.49062349 0 0.1959825 1.5239344 1322.2627
|
||||||
|
4000 1 -0.50104941 0 0.18555657 1.4605776 1367.6505
|
||||||
|
5000 1 -0.4655479 0 0.22105808 1.3317864 1406.9197
|
||||||
|
6000 1 -0.50936502 0 0.17724096 1.2130158 1424.3621
|
||||||
|
7000 1 -0.44959207 0 0.23701391 1.1070391 1443.1
|
||||||
|
8000 1 -0.42617261 0 0.26043338 1.2005043 1444.8955
|
||||||
|
9000 1 -0.41192389 0 0.2746821 1.0022569 1450.9691
|
||||||
|
10000 1 -0.40940409 0 0.27720189 0.98653582 1447.7805
|
||||||
|
11000 1 -0.4093125 0 0.27729348 1.0625786 1446.6852
|
||||||
|
12000 1 -0.41948268 0 0.26712331 1.1166793 1449.6135
|
||||||
|
13000 1 -0.38874722 0 0.29785877 0.99617473 1456.1633
|
||||||
|
14000 1 -0.40067763 0 0.28592835 0.98191459 1454.6009
|
||||||
|
15000 1 -0.39026612 0 0.29633987 1.0245506 1452.7783
|
||||||
|
16000 1 -0.39139643 0 0.29520955 1.0281029 1451.2662
|
||||||
|
17000 1 -0.37821271 0 0.30839327 1.0108601 1454.1047
|
||||||
|
18000 1 -0.37382372 0 0.31278227 0.93743647 1457.2083
|
||||||
|
19000 1 -0.3737367 0 0.31286928 1.0333603 1458.6131
|
||||||
|
20000 1 -0.37232139 0 0.31428459 1.0471568 1448.6511
|
||||||
|
21000 1 -0.40114891 0 0.28545707 1.0045402 1455.5644
|
||||||
|
22000 1 -0.36552339 0 0.32108259 0.99841802 1459.4723
|
||||||
|
23000 1 -0.35573934 0 0.33086665 0.89283563 1460.8941
|
||||||
|
24000 1 -0.3608262 0 0.32577978 1.0097641 1453.0004
|
||||||
|
25000 1 -0.36649381 0 0.32011217 0.98366691 1451.5444
|
||||||
|
Loop time of 0.818261 on 4 procs for 25000 steps with 769 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.130597 (15.9603)
|
||||||
|
Neigh time (%) = 0.0388979 (4.75373)
|
||||||
|
Comm time (%) = 0.20022 (24.469)
|
||||||
|
Outpt time (%) = 0.000515699 (0.0630239)
|
||||||
|
Other time (%) = 0.44803 (54.754)
|
||||||
|
|
||||||
|
Nlocal: 192.25 ave 242 max 159 min
|
||||||
|
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||||
|
Nghost: 43 ave 45 max 39 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||||
|
Neighs: 414 ave 588 max 284 min
|
||||||
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 1656
|
||||||
|
Ave neighs/atom = 2.15345
|
||||||
|
Neighbor list builds = 1641
|
||||||
|
Dangerous builds = 1
|
||||||
164
examples/peptide/log.peptide.18Feb13.linux.1
Normal file
164
examples/peptide/log.peptide.18Feb13.linux.1
Normal file
@ -0,0 +1,164 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Solvated 5-mer peptide
|
||||||
|
|
||||||
|
units real
|
||||||
|
atom_style full
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
kspace_style pppm 0.0001
|
||||||
|
|
||||||
|
read_data data.peptide
|
||||||
|
3 = max bonds/atom
|
||||||
|
6 = max angles/atom
|
||||||
|
14 = max dihedrals/atom
|
||||||
|
1 = max impropers/atom
|
||||||
|
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
2004 atoms
|
||||||
|
2004 velocities
|
||||||
|
1365 bonds
|
||||||
|
786 angles
|
||||||
|
207 dihedrals
|
||||||
|
12 impropers
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
7 = max # of 1-3 neighbors
|
||||||
|
14 = max # of 1-4 neighbors
|
||||||
|
18 = max # of special neighbors
|
||||||
|
|
||||||
|
neighbor 2.0 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
timestep 2.0
|
||||||
|
|
||||||
|
thermo_style multi
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
|
||||||
|
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||||
|
19 = # of size 2 clusters
|
||||||
|
6 = # of size 3 clusters
|
||||||
|
3 = # of size 4 clusters
|
||||||
|
640 = # of frozen angles
|
||||||
|
|
||||||
|
group peptide type <= 12
|
||||||
|
84 atoms in group peptide
|
||||||
|
|
||||||
|
#dump 1 peptide atom 10 dump.peptide
|
||||||
|
|
||||||
|
#dump 1 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
#compute bnd all property/local btype batom1 batom2
|
||||||
|
#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
|
||||||
|
|
||||||
|
run 300
|
||||||
|
PPPM initialization ...
|
||||||
|
G vector (1/distance) = 0.268725
|
||||||
|
grid = 15 15 15
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.0228209
|
||||||
|
estimated relative force accuracy = 6.87243e-05
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 10648 3375
|
||||||
|
SHAKE stats (type/ave/delta) on step 0
|
||||||
|
4 1.111 1.44264e-05
|
||||||
|
6 0.996998 7.26967e-06
|
||||||
|
8 1.08 1.32536e-05
|
||||||
|
10 1.111 1.22749e-05
|
||||||
|
12 1.08 1.11767e-05
|
||||||
|
14 0.96 0
|
||||||
|
18 0.957206 4.37979e-05
|
||||||
|
31 104.519 0.00396029
|
||||||
|
Memory usage per processor = 22.911 Mbytes
|
||||||
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||||
|
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
||||||
|
PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726
|
||||||
|
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||||
|
E_coul = 26772.2646 E_long = -33907.9271 Press = -845.4774
|
||||||
|
---------------- Step 50 ----- CPU = 0.9730 (sec) ----------------
|
||||||
|
TotEng = -5247.5490 KinEng = 1132.4011 Temp = 281.4748
|
||||||
|
PotEng = -6379.9501 E_bond = 12.2118 E_angle = 31.7365
|
||||||
|
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1771
|
||||||
|
E_coul = 26804.4490 E_long = -33907.7002 Press = -1331.7981
|
||||||
|
SHAKE stats (type/ave/delta) on step 100
|
||||||
|
4 1.111 7.80799e-07
|
||||||
|
6 0.997 1.06209e-06
|
||||||
|
8 1.08 6.20484e-07
|
||||||
|
10 1.111 6.23445e-07
|
||||||
|
12 1.08 2.68063e-07
|
||||||
|
14 0.96 0
|
||||||
|
18 0.957201 5.38018e-06
|
||||||
|
31 104.52 0.000502316
|
||||||
|
---------------- Step 100 ----- CPU = 1.9571 (sec) ----------------
|
||||||
|
TotEng = -5257.9973 KinEng = 1078.0556 Temp = 267.9664
|
||||||
|
PotEng = -6336.0529 E_bond = 14.4828 E_angle = 43.4429
|
||||||
|
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266
|
||||||
|
E_coul = 26786.6840 E_long = -33906.5620 Press = -648.6639
|
||||||
|
---------------- Step 150 ----- CPU = 2.9714 (sec) ----------------
|
||||||
|
TotEng = -5287.2844 KinEng = 1098.6036 Temp = 273.0739
|
||||||
|
PotEng = -6385.8881 E_bond = 17.4924 E_angle = 32.8593
|
||||||
|
E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685
|
||||||
|
E_coul = 26717.2584 E_long = -33907.2812 Press = -333.1895
|
||||||
|
SHAKE stats (type/ave/delta) on step 200
|
||||||
|
4 1.111 2.18836e-07
|
||||||
|
6 0.997 1.50856e-07
|
||||||
|
8 1.08 6.58343e-08
|
||||||
|
10 1.111 5.55349e-07
|
||||||
|
12 1.08 1.99243e-07
|
||||||
|
14 0.96 0
|
||||||
|
18 0.957201 3.59666e-06
|
||||||
|
31 104.52 0.000388184
|
||||||
|
---------------- Step 200 ----- CPU = 3.9411 (sec) ----------------
|
||||||
|
TotEng = -5308.4528 KinEng = 1100.5056 Temp = 273.5467
|
||||||
|
PotEng = -6408.9584 E_bond = 18.2714 E_angle = 33.3035
|
||||||
|
E_dihed = 16.8150 E_impro = 2.6053 E_vdwl = 686.3261
|
||||||
|
E_coul = 26736.1131 E_long = -33902.3928 Press = -1470.3871
|
||||||
|
---------------- Step 250 ----- CPU = 4.9633 (sec) ----------------
|
||||||
|
TotEng = -5294.1808 KinEng = 1071.1623 Temp = 266.2530
|
||||||
|
PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1953
|
||||||
|
E_dihed = 19.4555 E_impro = 3.1387 E_vdwl = 753.5411
|
||||||
|
E_coul = 26713.8466 E_long = -33908.7226 Press = -188.8083
|
||||||
|
SHAKE stats (type/ave/delta) on step 300
|
||||||
|
4 1.111 3.78266e-06
|
||||||
|
6 0.997001 3.50137e-06
|
||||||
|
8 1.08 2.09323e-06
|
||||||
|
10 1.111 5.64331e-06
|
||||||
|
12 1.08 2.10401e-06
|
||||||
|
14 0.96 0
|
||||||
|
18 0.957202 7.67992e-06
|
||||||
|
31 104.52 0.000806336
|
||||||
|
---------------- Step 300 ----- CPU = 5.9858 (sec) ----------------
|
||||||
|
TotEng = -5251.4349 KinEng = 1123.6255 Temp = 279.2934
|
||||||
|
PotEng = -6375.0604 E_bond = 14.2249 E_angle = 38.4712
|
||||||
|
E_dihed = 18.1324 E_impro = 2.3700 E_vdwl = 715.4556
|
||||||
|
E_coul = 26745.4104 E_long = -33909.1249 Press = -469.5456
|
||||||
|
Loop time of 5.98579 on 1 procs for 300 steps with 2004 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 4.5748 (76.4277)
|
||||||
|
Bond time (%) = 0.0121517 (0.203009)
|
||||||
|
Kspce time (%) = 0.65928 (11.0141)
|
||||||
|
Neigh time (%) = 0.635301 (10.6135)
|
||||||
|
Comm time (%) = 0.0336189 (0.561646)
|
||||||
|
Outpt time (%) = 0.000190973 (0.00319044)
|
||||||
|
Other time (%) = 0.0704458 (1.17688)
|
||||||
|
|
||||||
|
FFT time (% of Kspce) = 0.0800959 (12.149)
|
||||||
|
FFT Gflps 3d (1d only) = 2.05396 3.32443
|
||||||
|
|
||||||
|
Nlocal: 2004 ave 2004 max 2004 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 11181 ave 11181 max 11181 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 708028 ave 708028 max 708028 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 708028
|
||||||
|
Ave neighs/atom = 353.307
|
||||||
|
Ave special neighs/atom = 2.34032
|
||||||
|
Neighbor list builds = 26
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
164
examples/peptide/log.peptide.18Feb13.linux.4
Normal file
164
examples/peptide/log.peptide.18Feb13.linux.4
Normal file
@ -0,0 +1,164 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Solvated 5-mer peptide
|
||||||
|
|
||||||
|
units real
|
||||||
|
atom_style full
|
||||||
|
|
||||||
|
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
||||||
|
bond_style harmonic
|
||||||
|
angle_style charmm
|
||||||
|
dihedral_style charmm
|
||||||
|
improper_style harmonic
|
||||||
|
kspace_style pppm 0.0001
|
||||||
|
|
||||||
|
read_data data.peptide
|
||||||
|
3 = max bonds/atom
|
||||||
|
6 = max angles/atom
|
||||||
|
14 = max dihedrals/atom
|
||||||
|
1 = max impropers/atom
|
||||||
|
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
2004 atoms
|
||||||
|
2004 velocities
|
||||||
|
1365 bonds
|
||||||
|
786 angles
|
||||||
|
207 dihedrals
|
||||||
|
12 impropers
|
||||||
|
4 = max # of 1-2 neighbors
|
||||||
|
7 = max # of 1-3 neighbors
|
||||||
|
14 = max # of 1-4 neighbors
|
||||||
|
18 = max # of special neighbors
|
||||||
|
|
||||||
|
neighbor 2.0 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
timestep 2.0
|
||||||
|
|
||||||
|
thermo_style multi
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
|
||||||
|
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
||||||
|
19 = # of size 2 clusters
|
||||||
|
6 = # of size 3 clusters
|
||||||
|
3 = # of size 4 clusters
|
||||||
|
640 = # of frozen angles
|
||||||
|
|
||||||
|
group peptide type <= 12
|
||||||
|
84 atoms in group peptide
|
||||||
|
|
||||||
|
#dump 1 peptide atom 10 dump.peptide
|
||||||
|
|
||||||
|
#dump 1 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
#compute bnd all property/local btype batom1 batom2
|
||||||
|
#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
|
||||||
|
|
||||||
|
run 300
|
||||||
|
PPPM initialization ...
|
||||||
|
G vector (1/distance) = 0.268725
|
||||||
|
grid = 15 15 15
|
||||||
|
stencil order = 5
|
||||||
|
estimated absolute RMS force accuracy = 0.0228209
|
||||||
|
estimated relative force accuracy = 6.87243e-05
|
||||||
|
using double precision FFTs
|
||||||
|
3d grid and FFT values/proc = 4312 960
|
||||||
|
SHAKE stats (type/ave/delta) on step 0
|
||||||
|
4 1.111 1.44264e-05
|
||||||
|
6 0.996998 7.26967e-06
|
||||||
|
8 1.08 1.32536e-05
|
||||||
|
10 1.111 1.22749e-05
|
||||||
|
12 1.08 1.11767e-05
|
||||||
|
14 0.96 0
|
||||||
|
18 0.957206 4.37979e-05
|
||||||
|
31 104.519 0.00396029
|
||||||
|
Memory usage per processor = 10.3307 Mbytes
|
||||||
|
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
||||||
|
TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
||||||
|
PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726
|
||||||
|
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||||
|
E_coul = 26772.2646 E_long = -33907.9271 Press = -845.4774
|
||||||
|
---------------- Step 50 ----- CPU = 0.2826 (sec) ----------------
|
||||||
|
TotEng = -5247.5490 KinEng = 1132.4011 Temp = 281.4748
|
||||||
|
PotEng = -6379.9501 E_bond = 12.2118 E_angle = 31.7365
|
||||||
|
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1771
|
||||||
|
E_coul = 26804.4490 E_long = -33907.7002 Press = -1331.7981
|
||||||
|
SHAKE stats (type/ave/delta) on step 100
|
||||||
|
4 1.111 7.80799e-07
|
||||||
|
6 0.997 1.06209e-06
|
||||||
|
8 1.08 6.20484e-07
|
||||||
|
10 1.111 6.23445e-07
|
||||||
|
12 1.08 2.68063e-07
|
||||||
|
14 0.96 0
|
||||||
|
18 0.957201 5.38018e-06
|
||||||
|
31 104.52 0.000502316
|
||||||
|
---------------- Step 100 ----- CPU = 0.5630 (sec) ----------------
|
||||||
|
TotEng = -5257.9973 KinEng = 1078.0556 Temp = 267.9664
|
||||||
|
PotEng = -6336.0529 E_bond = 14.4828 E_angle = 43.4429
|
||||||
|
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266
|
||||||
|
E_coul = 26786.6840 E_long = -33906.5620 Press = -648.6639
|
||||||
|
---------------- Step 150 ----- CPU = 0.8510 (sec) ----------------
|
||||||
|
TotEng = -5287.2845 KinEng = 1098.6036 Temp = 273.0739
|
||||||
|
PotEng = -6385.8881 E_bond = 17.4924 E_angle = 32.8593
|
||||||
|
E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685
|
||||||
|
E_coul = 26717.2583 E_long = -33907.2812 Press = -333.1895
|
||||||
|
SHAKE stats (type/ave/delta) on step 200
|
||||||
|
4 1.111 2.18836e-07
|
||||||
|
6 0.997 1.50856e-07
|
||||||
|
8 1.08 6.58343e-08
|
||||||
|
10 1.111 5.55349e-07
|
||||||
|
12 1.08 1.99243e-07
|
||||||
|
14 0.96 0
|
||||||
|
18 0.957201 3.59666e-06
|
||||||
|
31 104.52 0.000388184
|
||||||
|
---------------- Step 200 ----- CPU = 1.1296 (sec) ----------------
|
||||||
|
TotEng = -5308.4528 KinEng = 1100.5056 Temp = 273.5467
|
||||||
|
PotEng = -6408.9584 E_bond = 18.2714 E_angle = 33.3035
|
||||||
|
E_dihed = 16.8150 E_impro = 2.6053 E_vdwl = 686.3261
|
||||||
|
E_coul = 26736.1131 E_long = -33902.3928 Press = -1470.3869
|
||||||
|
---------------- Step 250 ----- CPU = 1.4237 (sec) ----------------
|
||||||
|
TotEng = -5294.1808 KinEng = 1071.1623 Temp = 266.2530
|
||||||
|
PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1953
|
||||||
|
E_dihed = 19.4555 E_impro = 3.1387 E_vdwl = 753.5412
|
||||||
|
E_coul = 26713.8465 E_long = -33908.7226 Press = -188.8075
|
||||||
|
SHAKE stats (type/ave/delta) on step 300
|
||||||
|
4 1.111 3.78266e-06
|
||||||
|
6 0.997001 3.50139e-06
|
||||||
|
8 1.08 2.09322e-06
|
||||||
|
10 1.111 5.6433e-06
|
||||||
|
12 1.08 2.10401e-06
|
||||||
|
14 0.96 0
|
||||||
|
18 0.957202 7.6799e-06
|
||||||
|
31 104.52 0.000806335
|
||||||
|
---------------- Step 300 ----- CPU = 1.7161 (sec) ----------------
|
||||||
|
TotEng = -5251.4350 KinEng = 1123.6255 Temp = 279.2935
|
||||||
|
PotEng = -6375.0605 E_bond = 14.2249 E_angle = 38.4712
|
||||||
|
E_dihed = 18.1324 E_impro = 2.3700 E_vdwl = 715.4558
|
||||||
|
E_coul = 26745.4101 E_long = -33909.1248 Press = -469.5428
|
||||||
|
Loop time of 1.71616 on 4 procs for 300 steps with 2004 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.18558 (69.0834)
|
||||||
|
Bond time (%) = 0.00336462 (0.196056)
|
||||||
|
Kspce time (%) = 0.247925 (14.4465)
|
||||||
|
Neigh time (%) = 0.158655 (9.24477)
|
||||||
|
Comm time (%) = 0.0626211 (3.64892)
|
||||||
|
Outpt time (%) = 0.000257373 (0.0149971)
|
||||||
|
Other time (%) = 0.0577542 (3.36533)
|
||||||
|
|
||||||
|
FFT time (% of Kspce) = 0.0315048 (12.7074)
|
||||||
|
FFT Gflps 3d (1d only) = 5.22186 11.7303
|
||||||
|
|
||||||
|
Nlocal: 501 ave 508 max 490 min
|
||||||
|
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||||
|
Nghost: 6586.25 ave 6628 max 6548 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
Neighs: 177007 ave 180562 max 170212 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 708028
|
||||||
|
Ave neighs/atom = 353.307
|
||||||
|
Ave special neighs/atom = 2.34032
|
||||||
|
Neighbor list builds = 26
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
84
examples/peri/log.peri.18Feb13.linux.1
Normal file
84
examples/peri/log.peri.18Feb13.linux.1
Normal file
@ -0,0 +1,84 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# small Peridynamic cylinder hit by projectile
|
||||||
|
|
||||||
|
units si
|
||||||
|
boundary s s s
|
||||||
|
atom_style peri
|
||||||
|
atom_modify map array
|
||||||
|
neighbor 0.0010 bin
|
||||||
|
|
||||||
|
# small target
|
||||||
|
|
||||||
|
lattice sc 0.0005
|
||||||
|
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
|
||||||
|
region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
|
||||||
|
create_box 1 target
|
||||||
|
Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region target
|
||||||
|
Created 3487 atoms
|
||||||
|
|
||||||
|
pair_style peri/pmb
|
||||||
|
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
|
||||||
|
set group all density 2200
|
||||||
|
3487 settings made for density
|
||||||
|
set group all volume 1.25e-10
|
||||||
|
3487 settings made for volume
|
||||||
|
velocity all set 0.0 0.0 0.0 sum no units box
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
# spherical indenter to shatter target
|
||||||
|
|
||||||
|
variable y0 equal 0.00155
|
||||||
|
variable vy equal -100
|
||||||
|
variable y equal "v_y0 + step*dt*v_vy"
|
||||||
|
|
||||||
|
fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box
|
||||||
|
|
||||||
|
compute 1 all damage/atom
|
||||||
|
timestep 1.0e-7
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all custom 100 dump.peri id type x y z c_1
|
||||||
|
|
||||||
|
#dump 1 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 adiam 0.0006
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Peridynamic bonds:
|
||||||
|
total # of bonds = 335966
|
||||||
|
bonds/atom = 96.3482
|
||||||
|
Memory usage per processor = 24.2471 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0 0 0 0 0 5.0030006e-07
|
||||||
|
100 1.7890585e+24 552721.8 0 681881.47 1.7210968e+11 5.0030006e-07
|
||||||
|
200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.1829272e+14 5.5130066e-07
|
||||||
|
300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.9647265e+14 8.0862953e-07
|
||||||
|
400 3.815184e+27 6225081.7 0 2.8165928e+08 1.8189267e+14 1.0095118e-06
|
||||||
|
500 4.2580877e+27 20212686 0 3.2762196e+08 1.6249923e+14 1.2611723e-06
|
||||||
|
600 5.5126512e+27 30861342 0 4.2884284e+08 1.7320038e+14 1.531873e-06
|
||||||
|
700 1.1807414e+28 23119941 0 8.7554687e+08 2.9477434e+14 1.9278632e-06
|
||||||
|
800 1.2424839e+28 2407365.2 0 8.994088e+08 2.3787786e+14 2.5138992e-06
|
||||||
|
900 1.2358398e+28 4532421.1 0 8.9673716e+08 1.9097317e+14 3.1145903e-06
|
||||||
|
1000 1.2341036e+28 3219688.2 0 8.9417102e+08 1.596857e+14 3.7196039e-06
|
||||||
|
Loop time of 20.46 on 1 procs for 1000 steps with 3487 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 19.7808 (96.6808)
|
||||||
|
Neigh time (%) = 0.563618 (2.75474)
|
||||||
|
Comm time (%) = 0.0018146 (0.00886905)
|
||||||
|
Outpt time (%) = 0.000224829 (0.00109887)
|
||||||
|
Other time (%) = 0.113445 (0.554473)
|
||||||
|
|
||||||
|
Nlocal: 3487 ave 3487 max 3487 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 567135 ave 567135 max 567135 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1209076
|
||||||
|
Ave neighs/atom = 346.738
|
||||||
|
Neighbor list builds = 46
|
||||||
|
Dangerous builds = 0
|
||||||
84
examples/peri/log.peri.18Feb13.linux.4
Normal file
84
examples/peri/log.peri.18Feb13.linux.4
Normal file
@ -0,0 +1,84 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# small Peridynamic cylinder hit by projectile
|
||||||
|
|
||||||
|
units si
|
||||||
|
boundary s s s
|
||||||
|
atom_style peri
|
||||||
|
atom_modify map array
|
||||||
|
neighbor 0.0010 bin
|
||||||
|
|
||||||
|
# small target
|
||||||
|
|
||||||
|
lattice sc 0.0005
|
||||||
|
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
|
||||||
|
region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
|
||||||
|
create_box 1 target
|
||||||
|
Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005)
|
||||||
|
2 by 1 by 2 MPI processor grid
|
||||||
|
create_atoms 1 region target
|
||||||
|
Created 3487 atoms
|
||||||
|
|
||||||
|
pair_style peri/pmb
|
||||||
|
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
|
||||||
|
set group all density 2200
|
||||||
|
3487 settings made for density
|
||||||
|
set group all volume 1.25e-10
|
||||||
|
3487 settings made for volume
|
||||||
|
velocity all set 0.0 0.0 0.0 sum no units box
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
# spherical indenter to shatter target
|
||||||
|
|
||||||
|
variable y0 equal 0.00155
|
||||||
|
variable vy equal -100
|
||||||
|
variable y equal "v_y0 + step*dt*v_vy"
|
||||||
|
|
||||||
|
fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box
|
||||||
|
|
||||||
|
compute 1 all damage/atom
|
||||||
|
timestep 1.0e-7
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all custom 100 dump.peri id type x y z c_1
|
||||||
|
|
||||||
|
#dump 1 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 adiam 0.0006
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Peridynamic bonds:
|
||||||
|
total # of bonds = 335966
|
||||||
|
bonds/atom = 96.3482
|
||||||
|
Memory usage per processor = 18.744 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 0 0 0 0 0 5.0030006e-07
|
||||||
|
100 1.7890585e+24 552721.8 0 681881.47 1.7210968e+11 5.0030006e-07
|
||||||
|
200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.1829272e+14 5.5130066e-07
|
||||||
|
300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.9647265e+14 8.0862953e-07
|
||||||
|
400 3.815184e+27 6225081.7 0 2.8165928e+08 1.8189267e+14 1.0095118e-06
|
||||||
|
500 4.2580877e+27 20212686 0 3.2762196e+08 1.6249923e+14 1.2611723e-06
|
||||||
|
600 5.5126512e+27 30861342 0 4.2884284e+08 1.7320038e+14 1.531873e-06
|
||||||
|
700 1.1807414e+28 23119941 0 8.7554687e+08 2.9477434e+14 1.9278632e-06
|
||||||
|
800 1.2424839e+28 2407365.3 0 8.994088e+08 2.3787786e+14 2.5138992e-06
|
||||||
|
900 1.2358398e+28 4532419.8 0 8.9673716e+08 1.9097317e+14 3.1145903e-06
|
||||||
|
1000 1.2341036e+28 3219727.8 0 8.9417105e+08 1.596857e+14 3.7196039e-06
|
||||||
|
Loop time of 5.76524 on 4 procs for 1000 steps with 3487 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 4.99867 (86.7035)
|
||||||
|
Neigh time (%) = 0.14311 (2.48229)
|
||||||
|
Comm time (%) = 0.577355 (10.0144)
|
||||||
|
Outpt time (%) = 0.000337362 (0.00585166)
|
||||||
|
Other time (%) = 0.0457699 (0.793894)
|
||||||
|
|
||||||
|
Nlocal: 871.75 ave 910 max 835 min
|
||||||
|
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||||
|
Nghost: 1343.25 ave 1380 max 1305 min
|
||||||
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
||||||
|
Neighs: 141784 ave 170146 max 116083 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||||
|
FullNghs: 302269 ave 346070 max 260820 min
|
||||||
|
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 1209076
|
||||||
|
Ave neighs/atom = 346.738
|
||||||
|
Neighbor list builds = 46
|
||||||
|
Dangerous builds = 0
|
||||||
144
examples/pour/log.pour.18Feb13.linux.1
Normal file
144
examples/pour/log.pour.18Feb13.linux.1
Normal file
@ -0,0 +1,144 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pour granular particles into chute container, then induce flow
|
||||||
|
|
||||||
|
atom_style sphere
|
||||||
|
boundary p p fm
|
||||||
|
newton off
|
||||||
|
communicate single vel yes
|
||||||
|
|
||||||
|
region reg block -10 10 -10 10 -0.5 16 units box
|
||||||
|
create_box 1 reg
|
||||||
|
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
neighbor 0.2 bin
|
||||||
|
neigh_modify delay 0
|
||||||
|
|
||||||
|
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||||
|
# are used in this example file to produce a quick simulation and movie.
|
||||||
|
# More appropriate values for realistic simulations would be
|
||||||
|
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||||
|
|
||||||
|
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||||
|
pair_coeff * *
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
fix 1 all nve/sphere
|
||||||
|
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||||
|
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||||
|
|
||||||
|
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||||
|
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||||
|
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||||
|
|
||||||
|
compute 1 all erotate/sphere
|
||||||
|
thermo_style custom step atoms ke c_1 vol
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify lost ignore norm no
|
||||||
|
compute_modify thermo_temp dynamic yes
|
||||||
|
|
||||||
|
#dump id all atom 1000 dump.pour
|
||||||
|
|
||||||
|
#dump 1 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 25000
|
||||||
|
Memory usage per processor = 9.46169 Mbytes
|
||||||
|
Step Atoms KinEng 1 Volume
|
||||||
|
0 0 -0 0 6600
|
||||||
|
1000 402 779.98578 0 6600
|
||||||
|
2000 402 1424.4252 0 6600
|
||||||
|
3000 402 1425.0863 12.9927 6600
|
||||||
|
4000 804 1724.8532 47.325647 6600
|
||||||
|
5000 804 1598.6681 64.779741 6600
|
||||||
|
6000 804 1364.8231 61.75911 6600
|
||||||
|
7000 1206 1519.7287 69.028648 6600
|
||||||
|
8000 1206 1409.6162 62.604936 6600
|
||||||
|
9000 1206 1243.5299 53.012812 6600
|
||||||
|
10000 1608 1400.2632 57.300035 6600
|
||||||
|
11000 1608 1226.4327 53.185401 6600
|
||||||
|
12000 1608 1190.754 41.207269 6600
|
||||||
|
13000 2010 1309.6301 51.508727 6600
|
||||||
|
14000 2010 1182.74 46.857423 6600
|
||||||
|
15000 2010 985.17177 43.141534 6600
|
||||||
|
16000 2412 1041.1301 47.314349 6600
|
||||||
|
17000 2412 1038.3663 39.508439 6600
|
||||||
|
18000 2412 916.06571 39.312699 6600
|
||||||
|
19000 2814 1021.9901 42.073133 6600
|
||||||
|
20000 2814 959.466 41.811414 6600
|
||||||
|
21000 2814 761.2927 41.364383 6600
|
||||||
|
22000 2814 521.07124 40.192029 6600
|
||||||
|
23000 3000 423.49186 37.34074 6600
|
||||||
|
24000 3000 362.28297 22.586628 6600
|
||||||
|
25000 3000 223.45694 22.976343 6600
|
||||||
|
Loop time of 9.28813 on 1 procs for 25000 steps with 3000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 5.36181 (57.7276)
|
||||||
|
Neigh time (%) = 1.04765 (11.2794)
|
||||||
|
Comm time (%) = 0.25077 (2.6999)
|
||||||
|
Outpt time (%) = 0.000460148 (0.00495415)
|
||||||
|
Other time (%) = 2.62743 (28.2881)
|
||||||
|
|
||||||
|
Nlocal: 3000 ave 3000 max 3000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 669 ave 669 max 669 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 13650 ave 13650 max 13650 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13650
|
||||||
|
Ave neighs/atom = 4.55
|
||||||
|
Neighbor list builds = 1153
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix ins
|
||||||
|
fix 2 all gravity 1.0 chute 26.0
|
||||||
|
run 25000
|
||||||
|
Memory usage per processor = 10.2619 Mbytes
|
||||||
|
Step Atoms KinEng 1 Volume
|
||||||
|
25000 3000 223.45694 22.976343 6600
|
||||||
|
26000 3000 113.473 17.666374 6600
|
||||||
|
27000 3000 102.76936 12.540567 6600
|
||||||
|
28000 3000 179.07068 11.501122 6600
|
||||||
|
29000 3000 289.11251 14.028808 6600
|
||||||
|
30000 3000 461.92265 17.681677 6600
|
||||||
|
31000 3000 710.67032 23.209353 6600
|
||||||
|
32000 3000 991.22981 30.179598 6600
|
||||||
|
33000 3000 1366.0205 36.321028 6600
|
||||||
|
34000 3000 1817.0366 45.963988 6600
|
||||||
|
35000 3000 2329.5052 51.957397 6600
|
||||||
|
36000 3000 2938.7862 59.654677 6600
|
||||||
|
37000 3000 3662.828 70.399596 6600
|
||||||
|
38000 3000 4375.2295 78.906063 6600
|
||||||
|
39000 3000 5250.4031 92.018452 6600
|
||||||
|
40000 3000 6032.6969 100.23325 6600
|
||||||
|
41000 3000 7053.8661 115.73204 6600
|
||||||
|
42000 3000 8063.1636 122.38643 6600
|
||||||
|
43000 3000 9181.8348 143.39138 6600
|
||||||
|
44000 3000 10270.31 149.34715 6600
|
||||||
|
45000 3000 11434.53 161.47217 6600
|
||||||
|
46000 3000 12731.277 171.19811 6600
|
||||||
|
47000 3000 13938.907 170.91903 6600
|
||||||
|
48000 3000 15244.449 192.6018 6600
|
||||||
|
49000 3000 16627.76 195.3851 6600
|
||||||
|
50000 3000 17863.962 213.64088 6600
|
||||||
|
Loop time of 18.2656 on 1 procs for 25000 steps with 3000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 11.864 (64.9527)
|
||||||
|
Neigh time (%) = 1.57208 (8.60681)
|
||||||
|
Comm time (%) = 0.539768 (2.95511)
|
||||||
|
Outpt time (%) = 0.000703335 (0.0038506)
|
||||||
|
Other time (%) = 4.28904 (23.4816)
|
||||||
|
|
||||||
|
Nlocal: 3000 ave 3000 max 3000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 755 ave 755 max 755 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 13875 ave 13875 max 13875 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13875
|
||||||
|
Ave neighs/atom = 4.625
|
||||||
|
Neighbor list builds = 803
|
||||||
|
Dangerous builds = 0
|
||||||
144
examples/pour/log.pour.18Feb13.linux.4
Normal file
144
examples/pour/log.pour.18Feb13.linux.4
Normal file
@ -0,0 +1,144 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pour granular particles into chute container, then induce flow
|
||||||
|
|
||||||
|
atom_style sphere
|
||||||
|
boundary p p fm
|
||||||
|
newton off
|
||||||
|
communicate single vel yes
|
||||||
|
|
||||||
|
region reg block -10 10 -10 10 -0.5 16 units box
|
||||||
|
create_box 1 reg
|
||||||
|
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
|
||||||
|
neighbor 0.2 bin
|
||||||
|
neigh_modify delay 0
|
||||||
|
|
||||||
|
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
||||||
|
# are used in this example file to produce a quick simulation and movie.
|
||||||
|
# More appropriate values for realistic simulations would be
|
||||||
|
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
||||||
|
|
||||||
|
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
||||||
|
pair_coeff * *
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
fix 1 all nve/sphere
|
||||||
|
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||||
|
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
||||||
|
|
||||||
|
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
||||||
|
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
||||||
|
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
||||||
|
|
||||||
|
compute 1 all erotate/sphere
|
||||||
|
thermo_style custom step atoms ke c_1 vol
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify lost ignore norm no
|
||||||
|
compute_modify thermo_temp dynamic yes
|
||||||
|
|
||||||
|
#dump id all atom 1000 dump.pour
|
||||||
|
|
||||||
|
#dump 1 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 25000
|
||||||
|
Memory usage per processor = 9.33682 Mbytes
|
||||||
|
Step Atoms KinEng 1 Volume
|
||||||
|
0 0 -0 0 6600
|
||||||
|
1000 402 779.98578 0 6600
|
||||||
|
2000 402 1424.4252 0 6600
|
||||||
|
3000 402 1425.0863 12.9927 6600
|
||||||
|
4000 804 1724.8627 47.36161 6600
|
||||||
|
5000 804 1599.9516 63.808734 6600
|
||||||
|
6000 804 1359.1774 63.495338 6600
|
||||||
|
7000 1206 1532.7896 68.602762 6600
|
||||||
|
8000 1206 1403.0157 62.695772 6600
|
||||||
|
9000 1206 1247.1412 52.224384 6600
|
||||||
|
10000 1608 1386.1699 50.718814 6600
|
||||||
|
11000 1608 1228.7495 56.267861 6600
|
||||||
|
12000 1608 1189.1544 43.443594 6600
|
||||||
|
13000 2010 1317.573 51.491142 6600
|
||||||
|
14000 2010 1185.3306 43.927099 6600
|
||||||
|
15000 2010 985.99454 42.308206 6600
|
||||||
|
16000 2412 1044.9221 43.454386 6600
|
||||||
|
17000 2412 1039.7494 36.063243 6600
|
||||||
|
18000 2412 911.55352 38.525857 6600
|
||||||
|
19000 2814 1013.9593 33.512188 6600
|
||||||
|
20000 2814 959.68861 39.700347 6600
|
||||||
|
21000 2814 744.30153 45.796008 6600
|
||||||
|
22000 2814 518.78148 40.865035 6600
|
||||||
|
23000 3000 418.32473 34.643341 6600
|
||||||
|
24000 3000 364.52165 21.06497 6600
|
||||||
|
25000 3000 216.23449 24.600132 6600
|
||||||
|
Loop time of 2.82073 on 4 procs for 25000 steps with 3000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.36596 (48.4257)
|
||||||
|
Neigh time (%) = 0.273009 (9.67867)
|
||||||
|
Comm time (%) = 0.360224 (12.7706)
|
||||||
|
Outpt time (%) = 0.000543416 (0.0192651)
|
||||||
|
Other time (%) = 0.820993 (29.1057)
|
||||||
|
|
||||||
|
Nlocal: 750 ave 760 max 738 min
|
||||||
|
Histogram: 1 0 0 0 0 1 1 0 0 1
|
||||||
|
Nghost: 388 ave 390 max 387 min
|
||||||
|
Histogram: 2 0 0 1 0 0 0 0 0 1
|
||||||
|
Neighs: 3566.5 ave 3594 max 3538 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||||
|
|
||||||
|
Total # of neighbors = 14266
|
||||||
|
Ave neighs/atom = 4.75533
|
||||||
|
Neighbor list builds = 1153
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
unfix ins
|
||||||
|
fix 2 all gravity 1.0 chute 26.0
|
||||||
|
run 25000
|
||||||
|
Memory usage per processor = 10.1159 Mbytes
|
||||||
|
Step Atoms KinEng 1 Volume
|
||||||
|
25000 3000 216.23449 24.600132 6600
|
||||||
|
26000 3000 108.39805 20.034719 6600
|
||||||
|
27000 3000 103.08805 11.62627 6600
|
||||||
|
28000 3000 193.88384 11.945176 6600
|
||||||
|
29000 3000 320.96581 14.507685 6600
|
||||||
|
30000 3000 490.74134 19.09055 6600
|
||||||
|
31000 3000 755.89878 24.20335 6600
|
||||||
|
32000 3000 1093.7602 32.036876 6600
|
||||||
|
33000 3000 1447.6165 37.970427 6600
|
||||||
|
34000 3000 1879.1719 41.830611 6600
|
||||||
|
35000 3000 2350.6451 54.069915 6600
|
||||||
|
36000 3000 2943.3616 63.590846 6600
|
||||||
|
37000 3000 3655.4973 69.25479 6600
|
||||||
|
38000 3000 4351.899 72.183547 6600
|
||||||
|
39000 3000 5056.2313 81.96612 6600
|
||||||
|
40000 3000 5833.5917 101.79198 6600
|
||||||
|
41000 3000 6698.392 107.53934 6600
|
||||||
|
42000 3000 7602.7265 119.87878 6600
|
||||||
|
43000 3000 8669.6298 134.41156 6600
|
||||||
|
44000 3000 9749.5781 144.67 6600
|
||||||
|
45000 3000 10835.643 160.22694 6600
|
||||||
|
46000 3000 11992.67 155.62346 6600
|
||||||
|
47000 3000 13262.167 178.56213 6600
|
||||||
|
48000 3000 14489.853 198.13017 6600
|
||||||
|
49000 3000 15940.443 200.18228 6600
|
||||||
|
50000 3000 17238.955 209.40216 6600
|
||||||
|
Loop time of 5.38506 on 4 procs for 25000 steps with 3000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 3.04231 (56.4954)
|
||||||
|
Neigh time (%) = 0.41015 (7.61644)
|
||||||
|
Comm time (%) = 0.572889 (10.6385)
|
||||||
|
Outpt time (%) = 0.000714064 (0.0132601)
|
||||||
|
Other time (%) = 1.359 (25.2364)
|
||||||
|
|
||||||
|
Nlocal: 750 ave 755 max 744 min
|
||||||
|
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||||
|
Nghost: 405.25 ave 416 max 400 min
|
||||||
|
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||||
|
Neighs: 3625.5 ave 3698 max 3577 min
|
||||||
|
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 14502
|
||||||
|
Ave neighs/atom = 4.834
|
||||||
|
Neighbor list builds = 807
|
||||||
|
Dangerous builds = 0
|
||||||
97
examples/pour/log.pour.2d.18Feb13.linux.1
Normal file
97
examples/pour/log.pour.2d.18Feb13.linux.1
Normal file
@ -0,0 +1,97 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pour 2d granular particles into container
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
atom_style sphere
|
||||||
|
boundary f fm p
|
||||||
|
newton off
|
||||||
|
communicate single vel yes
|
||||||
|
|
||||||
|
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||||
|
create_box 1 reg
|
||||||
|
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
neighbor 0.2 bin
|
||||||
|
neigh_modify delay 0
|
||||||
|
|
||||||
|
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||||
|
# are used in this example file to produce a quick simulation and movie.
|
||||||
|
# More appropriate values for realistic simulations would be
|
||||||
|
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||||
|
|
||||||
|
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||||
|
pair_coeff * *
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
fix 1 all nve/sphere
|
||||||
|
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||||
|
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||||
|
fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||||
|
|
||||||
|
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
||||||
|
fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab
|
||||||
|
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
||||||
|
|
||||||
|
fix 3 all enforce2d
|
||||||
|
|
||||||
|
compute 1 all erotate/sphere
|
||||||
|
thermo_style custom step atoms ke c_1 vol
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify lost ignore norm no
|
||||||
|
compute_modify thermo_temp dynamic yes
|
||||||
|
|
||||||
|
#dump id all atom 250 dump.pour
|
||||||
|
|
||||||
|
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 25000
|
||||||
|
Memory usage per processor = 9.58 Mbytes
|
||||||
|
Step Atoms KinEng 1 Volume
|
||||||
|
0 0 -0 0 5000
|
||||||
|
1000 224 185.87695 0 5000
|
||||||
|
2000 224 348.08417 0 5000
|
||||||
|
3000 224 565.2162 0 5000
|
||||||
|
4000 448 1042.9716 0 5000
|
||||||
|
5000 448 1542.0614 0 5000
|
||||||
|
6000 448 1766.5136 41.192729 5000
|
||||||
|
7000 672 1846.4596 67.352592 5000
|
||||||
|
8000 672 1814.3429 92.898167 5000
|
||||||
|
9000 672 1662.3643 111.88767 5000
|
||||||
|
10000 896 1654.7184 91.390546 5000
|
||||||
|
11000 896 1532.7703 69.886692 5000
|
||||||
|
12000 896 1470.9688 66.246593 5000
|
||||||
|
13000 1000 1471.1825 60.129537 5000
|
||||||
|
14000 1000 1355.6479 59.801716 5000
|
||||||
|
15000 1000 1132.1071 52.624027 5000
|
||||||
|
16000 1000 773.40416 42.626873 5000
|
||||||
|
17000 1000 461.51805 37.889877 5000
|
||||||
|
18000 1000 338.7731 28.037959 5000
|
||||||
|
19000 1000 166.73672 26.940654 5000
|
||||||
|
20000 1000 45.061374 18.328659 5000
|
||||||
|
21000 1000 24.350861 10.312694 5000
|
||||||
|
22000 1000 18.811191 8.8044879 5000
|
||||||
|
23000 1000 15.483854 5.3046832 5000
|
||||||
|
24000 1000 11.962946 5.0549062 5000
|
||||||
|
25000 1000 9.0369801 3.2724609 5000
|
||||||
|
Loop time of 2.88655 on 1 procs for 25000 steps with 1000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.22176 (42.3259)
|
||||||
|
Neigh time (%) = 0.303655 (10.5196)
|
||||||
|
Comm time (%) = 0.0110941 (0.384337)
|
||||||
|
Outpt time (%) = 0.000306368 (0.0106136)
|
||||||
|
Other time (%) = 1.34974 (46.7595)
|
||||||
|
|
||||||
|
Nlocal: 1000 ave 1000 max 1000 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 2330 ave 2330 max 2330 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 2330
|
||||||
|
Ave neighs/atom = 2.33
|
||||||
|
Neighbor list builds = 2001
|
||||||
|
Dangerous builds = 0
|
||||||
97
examples/pour/log.pour.2d.18Feb13.linux.4
Normal file
97
examples/pour/log.pour.2d.18Feb13.linux.4
Normal file
@ -0,0 +1,97 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Pour 2d granular particles into container
|
||||||
|
|
||||||
|
dimension 2
|
||||||
|
atom_style sphere
|
||||||
|
boundary f fm p
|
||||||
|
newton off
|
||||||
|
communicate single vel yes
|
||||||
|
|
||||||
|
region reg block 0 100 0 50 -0.5 0.5 units box
|
||||||
|
create_box 1 reg
|
||||||
|
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
||||||
|
4 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
neighbor 0.2 bin
|
||||||
|
neigh_modify delay 0
|
||||||
|
|
||||||
|
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
||||||
|
# are used in this example file to produce a quick simulation and movie.
|
||||||
|
# More appropriate values for realistic simulations would be
|
||||||
|
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
||||||
|
|
||||||
|
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
||||||
|
pair_coeff * *
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
|
||||||
|
fix 1 all nve/sphere
|
||||||
|
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
||||||
|
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
||||||
|
fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
||||||
|
|
||||||
|
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
||||||
|
fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab
|
||||||
|
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
||||||
|
|
||||||
|
fix 3 all enforce2d
|
||||||
|
|
||||||
|
compute 1 all erotate/sphere
|
||||||
|
thermo_style custom step atoms ke c_1 vol
|
||||||
|
thermo 1000
|
||||||
|
thermo_modify lost ignore norm no
|
||||||
|
compute_modify thermo_temp dynamic yes
|
||||||
|
|
||||||
|
#dump id all atom 250 dump.pour
|
||||||
|
|
||||||
|
#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
run 25000
|
||||||
|
Memory usage per processor = 9.54554 Mbytes
|
||||||
|
Step Atoms KinEng 1 Volume
|
||||||
|
0 0 -0 0 5000
|
||||||
|
1000 224 185.87695 0 5000
|
||||||
|
2000 224 348.08417 0 5000
|
||||||
|
3000 224 565.2162 0 5000
|
||||||
|
4000 448 1042.9716 0 5000
|
||||||
|
5000 448 1542.0614 0 5000
|
||||||
|
6000 448 1766.5136 41.192729 5000
|
||||||
|
7000 672 1846.4596 67.352592 5000
|
||||||
|
8000 672 1814.3429 92.898167 5000
|
||||||
|
9000 672 1662.3643 111.88767 5000
|
||||||
|
10000 896 1652.8654 91.325153 5000
|
||||||
|
11000 896 1541.4417 70.862864 5000
|
||||||
|
12000 896 1474.3165 61.956769 5000
|
||||||
|
13000 1000 1463.9007 59.436066 5000
|
||||||
|
14000 1000 1355.973 51.999639 5000
|
||||||
|
15000 1000 1130.5891 49.13995 5000
|
||||||
|
16000 1000 787.89487 46.05549 5000
|
||||||
|
17000 1000 462.83858 40.678165 5000
|
||||||
|
18000 1000 325.64118 32.743319 5000
|
||||||
|
19000 1000 155.22607 30.549487 5000
|
||||||
|
20000 1000 43.494925 22.262581 5000
|
||||||
|
21000 1000 23.694914 15.061018 5000
|
||||||
|
22000 1000 20.580126 10.477019 5000
|
||||||
|
23000 1000 16.06558 7.3034265 5000
|
||||||
|
24000 1000 12.026429 6.0665971 5000
|
||||||
|
25000 1000 11.818403 5.4542268 5000
|
||||||
|
Loop time of 0.908638 on 4 procs for 25000 steps with 1000 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.304472 (33.5086)
|
||||||
|
Neigh time (%) = 0.0796848 (8.76969)
|
||||||
|
Comm time (%) = 0.0719426 (7.91763)
|
||||||
|
Outpt time (%) = 0.000483155 (0.0531735)
|
||||||
|
Other time (%) = 0.452056 (49.7509)
|
||||||
|
|
||||||
|
Nlocal: 250 ave 252 max 248 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||||
|
Nghost: 18 ave 25 max 12 min
|
||||||
|
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||||
|
Neighs: 604.25 ave 614 max 589 min
|
||||||
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 2417
|
||||||
|
Ave neighs/atom = 2.417
|
||||||
|
Neighbor list builds = 2023
|
||||||
|
Dangerous builds = 0
|
||||||
631
examples/prd/log.prd.0.18Feb13.linux.4
Normal file
631
examples/prd/log.prd.0.18Feb13.linux.4
Normal file
@ -0,0 +1,631 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
Processor partition = 0
|
||||||
|
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||||
|
# events occur when a neighboring atom diffuses to the vacant site
|
||||||
|
# run this on multiple partitions as
|
||||||
|
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||||
|
|
||||||
|
#log none
|
||||||
|
|
||||||
|
units metal
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
atom_modify map array
|
||||||
|
boundary p p p
|
||||||
|
atom_modify sort 0 0.0
|
||||||
|
|
||||||
|
# temperature
|
||||||
|
|
||||||
|
variable t equal 1800.0
|
||||||
|
|
||||||
|
# coordination number cutoff
|
||||||
|
|
||||||
|
variable r equal 2.835
|
||||||
|
|
||||||
|
# minimization parameters
|
||||||
|
|
||||||
|
variable etol equal 1.0e-5
|
||||||
|
variable ftol equal 1.0e-5
|
||||||
|
variable maxiter equal 100
|
||||||
|
variable maxeval equal 100
|
||||||
|
variable dmax equal 1.0e-1
|
||||||
|
|
||||||
|
# diamond unit cell
|
||||||
|
|
||||||
|
variable a equal 5.431
|
||||||
|
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||||
|
lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||||
|
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||||
|
|
||||||
|
region myreg block 0 4 0 4 0 4
|
||||||
|
create_box 1 myreg
|
||||||
|
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region myreg
|
||||||
|
Created 512 atoms
|
||||||
|
|
||||||
|
mass 1 28.06
|
||||||
|
|
||||||
|
group Si type 1
|
||||||
|
512 atoms in group Si
|
||||||
|
|
||||||
|
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||||
|
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||||
|
|
||||||
|
# make a vacancy
|
||||||
|
|
||||||
|
group del id 300
|
||||||
|
1 atoms in group del
|
||||||
|
delete_atoms group del
|
||||||
|
Deleted 1 atoms, new total = 511
|
||||||
|
|
||||||
|
pair_style sw
|
||||||
|
pair_coeff * * Si.sw Si
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
fix 1 all nvt temp $t $t 0.1
|
||||||
|
fix 1 all nvt temp 1800 $t 0.1
|
||||||
|
fix 1 all nvt temp 1800 1800 0.1
|
||||||
|
|
||||||
|
timestep 1.0e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify every 1 delay 10 check yes
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.0318 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||||
|
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||||
|
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||||
|
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||||
|
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||||
|
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||||
|
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||||
|
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||||
|
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||||
|
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||||
|
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||||
|
Loop time of 0.199255 on 1 procs for 100 steps with 511 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.19512 (97.9246)
|
||||||
|
Neigh time (%) = 0.00134087 (0.67294)
|
||||||
|
Comm time (%) = 0.000883102 (0.443202)
|
||||||
|
Outpt time (%) = 7.98702e-05 (0.0400844)
|
||||||
|
Other time (%) = 0.00183153 (0.91919)
|
||||||
|
|
||||||
|
Nlocal: 511 ave 511 max 511 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1017 ave 1017 max 1017 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 13996 ave 13996 max 13996 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13996
|
||||||
|
Ave neighs/atom = 27.3894
|
||||||
|
Neighbor list builds = 2
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# only output atoms near vacancy
|
||||||
|
|
||||||
|
compute coord all coord/atom $r
|
||||||
|
compute coord all coord/atom 2.8349999999999999645
|
||||||
|
|
||||||
|
#dump events all custom 1 dump.prd id type x y z
|
||||||
|
#dump_modify events thresh c_coord != 4
|
||||||
|
|
||||||
|
compute patom all pe/atom
|
||||||
|
compute pe all reduce sum c_patom
|
||||||
|
compute satom all stress/atom
|
||||||
|
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||||
|
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||||
|
|
||||||
|
thermo_style custom step temp pe c_pe press v_press
|
||||||
|
|
||||||
|
compute 1 all event/displace 0.5
|
||||||
|
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
|
||||||
|
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
|
||||||
|
Memory usage per processor = 3.74842 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
||||||
|
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
|
||||||
|
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
|
||||||
|
Loop time of 0.054491 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
||||||
|
110 1453.2509 -2126.4979 -2126.4979 16449.583 -16449.583
|
||||||
|
120 1640.3958 -2113.5727 -2113.5727 18469.616 -18469.616
|
||||||
|
130 1765.8167 -2109.1554 -2109.1554 19438.152 -19438.152
|
||||||
|
140 1727.5983 -2102.4557 -2102.4557 18703.763 -18703.763
|
||||||
|
150 1873.8652 -2105.5049 -2105.5049 18700.015 -18700.015
|
||||||
|
160 1740.1521 -2099.9445 -2099.9445 17850.695 -17850.695
|
||||||
|
170 1854.5372 -2101.9702 -2101.9702 17723.367 -17723.367
|
||||||
|
180 1788.5252 -2099.7644 -2099.7644 17796.757 -17796.757
|
||||||
|
190 1782.0313 -2097.2111 -2097.2111 17085.932 -17085.932
|
||||||
|
200 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
|
||||||
|
Loop time of 0.218751 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
|
||||||
|
110 1739.6511 -2090.6077 -2090.6077 15948.63 -15948.63
|
||||||
|
120 1712.9864 -2087.5346 -2087.5346 16028.758 -16028.758
|
||||||
|
130 1632.023 -2080.8455 -2080.8455 16292.761 -16292.761
|
||||||
|
140 1733.3057 -2086.0742 -2086.0742 15090.31 -15090.31
|
||||||
|
150 1739.3938 -2084.9124 -2084.9124 15081.918 -15081.918
|
||||||
|
160 1656.2093 -2077.9071 -2077.9071 16611.003 -16611.003
|
||||||
|
170 1734.9792 -2081.5311 -2081.5311 16511.598 -16511.598
|
||||||
|
180 1867.0258 -2088.5786 -2088.5786 16517.663 -16517.663
|
||||||
|
190 1859.2979 -2086.5014 -2086.5014 15835.134 -15835.134
|
||||||
|
200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
|
||||||
|
Loop time of 0.226467 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
|
||||||
|
216 1868.7353 -2213.2677 -2213.2677 9444.9178 -9444.9178
|
||||||
|
Loop time of 0.0422311 on 1 procs for 16 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
200 1868.7353 -2083.245 -2083.245 15572.348 -15572.348
|
||||||
|
210 1881.8867 -2082.857 -2082.857 15333.566 -15333.566
|
||||||
|
220 1935.757 -2085.3056 -2085.3056 15507.872 -15507.872
|
||||||
|
230 1912.3683 -2082.841 -2082.841 14338.661 -14338.661
|
||||||
|
240 1753.2588 -2071.6079 -2071.6079 13605.421 -13605.421
|
||||||
|
250 1728.2117 -2069.2341 -2069.2341 12820.588 -12820.588
|
||||||
|
260 1835.1212 -2075.4787 -2075.4787 11970.037 -11970.037
|
||||||
|
270 1760.8425 -2069.7609 -2069.7609 13431.399 -13431.399
|
||||||
|
280 1819.1145 -2072.7978 -2072.7978 13843.416 -13843.416
|
||||||
|
290 1931.6502 -2079.3975 -2079.3975 14257.316 -14257.316
|
||||||
|
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
|
||||||
|
Loop time of 0.231256 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
|
||||||
|
318 1991.315 -2213.2946 -2213.2946 10290.671 -10290.671
|
||||||
|
Loop time of 0.048367 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
|
||||||
|
310 1912.141 -2083.3513 -2083.3513 14100.457 -14100.457
|
||||||
|
320 1767.1362 -2080.7508 -2080.7508 13738.15 -13738.15
|
||||||
|
330 1893.2627 -2086.4709 -2086.4709 13308.437 -13308.437
|
||||||
|
340 1779.3615 -2084.7222 -2084.7222 11290.367 -11290.367
|
||||||
|
350 1840.5794 -2087.0052 -2087.0052 12245.306 -12245.306
|
||||||
|
360 1712.927 -2080.8869 -2080.8869 11630.287 -11630.287
|
||||||
|
370 1795.1829 -2080.1542 -2080.1542 11903.52 -11903.52
|
||||||
|
380 1828.9719 -2081.6588 -2081.6588 12611.779 -12611.779
|
||||||
|
390 1860.397 -2085.2626 -2085.2626 11645.979 -11645.979
|
||||||
|
400 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
|
||||||
|
Loop time of 0.231485 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
|
||||||
|
310 1717.6388 -2079.0268 -2079.0268 10581.957 -10581.957
|
||||||
|
320 1789.9235 -2083.2531 -2083.2531 11258.441 -11258.441
|
||||||
|
330 1764.9794 -2081.0181 -2081.0181 11462.171 -11462.171
|
||||||
|
340 1726.7798 -2077.8759 -2077.8759 11685.977 -11685.977
|
||||||
|
350 1794.5158 -2081.6454 -2081.6454 11583.204 -11583.204
|
||||||
|
360 1808.19 -2081.8003 -2081.8003 12387.732 -12387.732
|
||||||
|
370 1858.3457 -2084.3825 -2084.3825 13197.68 -13197.68
|
||||||
|
380 1906.8872 -2086.92 -2086.92 13054.839 -13054.839
|
||||||
|
390 1848.16 -2082.5114 -2082.5114 13515.286 -13515.286
|
||||||
|
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
|
||||||
|
Loop time of 0.231938 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
|
||||||
|
417 1820.8925 -2213.2897 -2213.2897 9117.3067 -9117.3067
|
||||||
|
Loop time of 0.0437009 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
|
||||||
|
410 1847.8771 -2081.6391 -2081.6391 12838.569 -12838.569
|
||||||
|
420 1782.8346 -2076.9831 -2076.9831 12294.226 -12294.226
|
||||||
|
430 1758.055 -2074.9742 -2074.9742 11409.107 -11409.107
|
||||||
|
440 1849.7159 -2080.6063 -2080.6063 11615.729 -11615.729
|
||||||
|
450 1869.1231 -2081.506 -2081.506 12455.826 -12455.826
|
||||||
|
460 1790.313 -2075.9994 -2075.9994 13049.633 -13049.633
|
||||||
|
470 1815.1995 -2077.3516 -2077.3516 13045.061 -13045.061
|
||||||
|
480 1880.6611 -2081.396 -2081.396 11970.764 -11970.764
|
||||||
|
490 1815.7853 -2076.9102 -2076.9102 12251.974 -12251.974
|
||||||
|
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
|
||||||
|
Loop time of 0.233857 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
|
||||||
|
517 1864.8064 -2213.2124 -2213.2124 9411.2128 -9411.2128
|
||||||
|
Loop time of 0.0432351 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
|
||||||
|
510 1834.5308 -2077.9186 -2077.9186 12623.531 -12623.531
|
||||||
|
520 1821.9414 -2077.0496 -2077.0496 13905.708 -13905.708
|
||||||
|
530 1926.5524 -2083.9748 -2083.9748 14022.223 -14022.223
|
||||||
|
540 1900.0475 -2082.3932 -2082.3932 13519.516 -13519.516
|
||||||
|
550 1844.7474 -2079.0522 -2079.0522 13017.172 -13017.172
|
||||||
|
560 1851.9925 -2079.9135 -2079.9135 12830.136 -12830.136
|
||||||
|
570 1817.9413 -2078.1133 -2078.1133 12446.332 -12446.332
|
||||||
|
580 1765.4615 -2075.1011 -2075.1011 11172.734 -11172.734
|
||||||
|
590 1841.9645 -2080.5964 -2080.5964 11252.344 -11252.344
|
||||||
|
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
|
||||||
|
Loop time of 0.233282 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
|
||||||
|
619 1832.5281 -2213.2705 -2213.2705 9195.2704 -9195.2704
|
||||||
|
Loop time of 0.0451121 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
|
||||||
|
610 1787.5429 -2078.0256 -2078.0256 13240.463 -13240.463
|
||||||
|
620 1823.7995 -2080.9486 -2080.9486 12375.051 -12375.051
|
||||||
|
630 1853.2062 -2083.4589 -2083.4589 12983.625 -12983.625
|
||||||
|
640 1834.2035 -2082.851 -2082.851 13067.13 -13067.13
|
||||||
|
650 1789.0195 -2080.5378 -2080.5378 12947.796 -12947.796
|
||||||
|
660 1805.2876 -2082.2756 -2082.2756 12528.317 -12528.317
|
||||||
|
670 1839.5253 -2085.2087 -2085.2087 12508.998 -12508.998
|
||||||
|
680 1819.135 -2084.6004 -2084.6004 12615.631 -12615.631
|
||||||
|
690 1742.0477 -2080.2199 -2080.2199 12867.541 -12867.541
|
||||||
|
700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
|
||||||
|
Loop time of 0.232503 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
|
||||||
|
716 1771.846 -2213.2414 -2213.2414 8780.9495 -8780.9495
|
||||||
|
Loop time of 0.036931 on 1 procs for 16 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
700 1771.846 -2088.3939 -2088.3939 12152.346 -12152.346
|
||||||
|
710 1762.7562 -2088.4048 -2088.4048 11588.828 -11588.828
|
||||||
|
720 1677.307 -2083.3065 -2083.3065 10323.038 -10323.038
|
||||||
|
730 1638.8947 -2081.1322 -2081.1322 10662.708 -10662.708
|
||||||
|
740 1733.4188 -2087.5736 -2087.5736 11190.078 -11190.078
|
||||||
|
750 1745.235 -2088.4473 -2088.4473 12275.541 -12275.541
|
||||||
|
760 1799.948 -2092.108 -2092.108 13287.26 -13287.26
|
||||||
|
770 1805.9054 -2092.5319 -2092.5319 14221.436 -14221.436
|
||||||
|
780 1802.4038 -2092.3583 -2092.3583 13453.411 -13453.411
|
||||||
|
790 1728.5017 -2087.5173 -2087.5173 12749.412 -12749.412
|
||||||
|
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
|
||||||
|
Loop time of 0.230922 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
|
||||||
|
817 1695.7727 -2213.2643 -2213.2643 8256.0666 -8256.0666
|
||||||
|
Loop time of 0.0461409 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
|
||||||
|
810 1723.8878 -2077.4775 -2077.4775 14056.576 -14056.576
|
||||||
|
820 1819.4569 -2078.5591 -2078.5591 14126.224 -14126.224
|
||||||
|
830 1857.684 -2082.1666 -2082.1666 13988.119 -13988.119
|
||||||
|
840 1817.2451 -2083.1231 -2083.1231 13507.31 -13507.31
|
||||||
|
850 1801.7367 -2083.0485 -2083.0485 13398.987 -13398.987
|
||||||
|
860 1800.2129 -2082.8677 -2082.8677 13538.068 -13538.068
|
||||||
|
870 1829.4598 -2084.6232 -2084.6232 13353.506 -13353.506
|
||||||
|
880 1713.8058 -2078.7287 -2078.7287 12668.351 -12668.351
|
||||||
|
890 1801.1051 -2078.5303 -2078.5303 12620.955 -12620.955
|
||||||
|
900 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
|
||||||
|
Loop time of 0.232426 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
|
||||||
|
810 1875.9494 -2083.067 -2083.067 12404.086 -12404.086
|
||||||
|
820 1765.2324 -2075.6435 -2075.6435 12708.749 -12708.749
|
||||||
|
830 1805.1712 -2078.1447 -2078.1447 12187.198 -12187.198
|
||||||
|
840 1899.9714 -2084.2726 -2084.2726 12555.644 -12555.644
|
||||||
|
850 1823.6926 -2079.2062 -2079.2062 12933.086 -12933.086
|
||||||
|
860 1809.2646 -2078.2623 -2078.2623 11742.131 -11742.131
|
||||||
|
870 1909.7967 -2084.9627 -2084.9627 11229.754 -11229.754
|
||||||
|
880 1764.4244 -2075.5143 -2075.5143 11457.095 -11457.095
|
||||||
|
890 1771.6808 -2076.1399 -2076.1399 11453.854 -11453.854
|
||||||
|
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
|
||||||
|
Loop time of 0.234094 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
|
||||||
|
919 1865.5698 -2213.3124 -2213.3124 9426.4803 -9426.4803
|
||||||
|
Loop time of 0.049902 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
900 1865.5698 -2081.8053 -2081.8053 13628.128 -13628.128
|
||||||
|
910 1841.8133 -2080.4515 -2080.4515 13654.3 -13654.3
|
||||||
|
920 1749.7144 -2074.6188 -2074.6188 12839.204 -12839.204
|
||||||
|
930 1821.6017 -2079.6013 -2079.6013 12167.782 -12167.782
|
||||||
|
940 1780.9248 -2077.1578 -2077.1578 12235.554 -12235.554
|
||||||
|
950 1762.8345 -2076.2012 -2076.2012 11833.919 -11833.919
|
||||||
|
960 1806.203 -2079.2727 -2079.2727 12022.387 -12022.387
|
||||||
|
970 1804.2459 -2079.3716 -2079.3716 12365.406 -12365.406
|
||||||
|
980 1761.8387 -2076.7964 -2076.7964 12458.703 -12458.703
|
||||||
|
990 1836.2958 -2081.9304 -2081.9304 12598.164 -12598.164
|
||||||
|
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
||||||
|
Loop time of 0.232142 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
||||||
|
1017 1865.0257 -2213.2668 -2213.2668 9416.317 -9416.317
|
||||||
|
Loop time of 0.044035 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
||||||
|
1010 1761.782 -2083.3408 -2083.3408 12613.089 -12613.089
|
||||||
|
1020 1770.1696 -2081.6751 -2081.6751 12434.518 -12434.518
|
||||||
|
1030 1768.5769 -2079.8994 -2079.8994 12854.085 -12854.085
|
||||||
|
1040 1792.1357 -2079.6761 -2079.6761 12773.174 -12773.174
|
||||||
|
1050 1806.4749 -2080.3993 -2080.3993 13958.637 -13958.637
|
||||||
|
1060 1845.1324 -2083.7096 -2083.7096 13427.182 -13427.182
|
||||||
|
1070 1876.1853 -2089.1565 -2089.1565 12775.944 -12775.944
|
||||||
|
1080 1765.8044 -2087.3727 -2087.3727 12387.705 -12387.705
|
||||||
|
1090 1838.2298 -2090.426 -2090.426 12939.571 -12939.571
|
||||||
|
1100 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
|
||||||
|
Loop time of 0.233263 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
|
||||||
|
1010 1772.8609 -2089.6666 -2089.6666 12540.188 -12540.188
|
||||||
|
1020 1770.1379 -2089.9786 -2089.9786 12184.488 -12184.488
|
||||||
|
1030 1656.6786 -2082.9255 -2082.9255 12022.316 -12022.316
|
||||||
|
1040 1702.4827 -2086.2684 -2086.2684 10641.654 -10641.654
|
||||||
|
1050 1674.8977 -2084.6421 -2084.6421 11257.979 -11257.979
|
||||||
|
1060 1676.1205 -2084.7766 -2084.7766 12111.764 -12111.764
|
||||||
|
1070 1778.8497 -2091.4724 -2091.4724 12971.534 -12971.534
|
||||||
|
1080 1779.3081 -2091.3613 -2091.3613 12566.776 -12566.776
|
||||||
|
1090 1668.192 -2083.8243 -2083.8243 12813.326 -12813.326
|
||||||
|
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
||||||
|
Loop time of 0.230267 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
||||||
|
1116 1754.5887 -2213.2659 -2213.2659 8660.0106 -8660.0106
|
||||||
|
Loop time of 0.041208 on 1 procs for 16 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
||||||
|
1110 1848.3952 -2094.8662 -2094.8662 12871.151 -12871.151
|
||||||
|
1120 1738.0586 -2087.0603 -2087.0603 13998.616 -13998.616
|
||||||
|
1130 1728.3695 -2085.8036 -2085.8036 14319.362 -14319.362
|
||||||
|
1140 1841.826 -2092.4967 -2092.4967 13691.837 -13691.837
|
||||||
|
1150 1797.9782 -2088.7251 -2088.7251 13942.683 -13942.683
|
||||||
|
1160 1783.6033 -2086.8622 -2086.8622 13738.416 -13738.416
|
||||||
|
1170 1807.3027 -2087.4147 -2087.4147 13420.976 -13420.976
|
||||||
|
1180 1815.9792 -2086.9303 -2086.9303 12722.057 -12722.057
|
||||||
|
1190 1739.4179 -2080.8105 -2080.8105 12854.023 -12854.023
|
||||||
|
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
||||||
|
Loop time of 0.227404 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
||||||
|
1218 1761.8697 -2213.3017 -2213.3017 8713.6317 -8713.6317
|
||||||
|
Loop time of 0.0471811 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
||||||
|
1210 1760.7244 -2079.9528 -2079.9528 12012.593 -12012.593
|
||||||
|
1220 1752.9287 -2078.2871 -2078.2871 11916.806 -11916.806
|
||||||
|
1230 1838.3629 -2082.7918 -2082.7918 12841.149 -12841.149
|
||||||
|
1240 1870.3467 -2083.881 -2083.881 13974.686 -13974.686
|
||||||
|
1250 1781.4455 -2077.1866 -2077.1866 13743.967 -13743.967
|
||||||
|
1260 1829.5891 -2079.6638 -2079.6638 12847.61 -12847.61
|
||||||
|
1270 1859.3421 -2081.0235 -2081.0235 12227.579 -12227.579
|
||||||
|
1280 1778.2976 -2075.2099 -2075.2099 12092.041 -12092.041
|
||||||
|
1290 1802.5006 -2076.4007 -2076.4007 12166.805 -12166.805
|
||||||
|
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
||||||
|
Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
||||||
|
1319 1858.5552 -2213.2905 -2213.2905 9377.5263 -9377.5263
|
||||||
|
Loop time of 0.0523369 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
||||||
|
1310 1883.892 -2081.1414 -2081.1414 13154.969 -13154.969
|
||||||
|
1320 1918.1413 -2083.2747 -2083.2747 14133.403 -14133.403
|
||||||
|
1330 1939.2365 -2084.7147 -2084.7147 14302.027 -14302.027
|
||||||
|
1340 1866.4525 -2080.1222 -2080.1222 14374.257 -14374.257
|
||||||
|
1350 1810.4562 -2076.7079 -2076.7079 12997.156 -12997.156
|
||||||
|
1360 1814.6292 -2077.2746 -2077.2746 11910.098 -11910.098
|
||||||
|
1370 1755.1167 -2073.6137 -2073.6137 11855.888 -11855.888
|
||||||
|
1380 1782.5531 -2075.6399 -2075.6399 12156.35 -12156.35
|
||||||
|
1390 1816.7724 -2078.0849 -2078.0849 12765.305 -12765.305
|
||||||
|
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
|
||||||
|
Loop time of 0.22733 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
|
||||||
|
1418 1837.2515 -2213.2909 -2213.2909 9231.4256 -9231.4256
|
||||||
|
Loop time of 0.045197 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1400 1837.2515 -2083.1407 -2083.1407 12986.943 -12986.943
|
||||||
|
1410 1822.713 -2082.4248 -2082.4248 14004.789 -14004.789
|
||||||
|
1420 1832.5229 -2083.3398 -2083.3398 15470.52 -15470.52
|
||||||
|
1430 1914.5807 -2089.0996 -2089.0996 15354.125 -15354.125
|
||||||
|
1440 1857.9286 -2085.8454 -2085.8454 13988.104 -13988.104
|
||||||
|
1450 1754.4226 -2079.5406 -2079.5406 13819.892 -13819.892
|
||||||
|
1460 1818.444 -2084.2673 -2084.2673 12996.924 -12996.924
|
||||||
|
1470 1825.4699 -2085.2741 -2085.2741 12289.466 -12289.466
|
||||||
|
1480 1723.4843 -2079.0743 -2079.0743 12726.17 -12726.17
|
||||||
|
1490 1818.4232 -2085.8377 -2085.8377 12243.424 -12243.424
|
||||||
|
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
|
||||||
|
Loop time of 0.229424 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
|
||||||
|
1519 1808.3404 -2213.302 -2213.302 9037.7704 -9037.7704
|
||||||
|
Loop time of 0.05199 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1500 1808.3404 -2088.1491 -2088.1491 13315.668 -13315.668
|
||||||
|
1510 1935.1323 -2097.1896 -2097.1896 13464.858 -13464.858
|
||||||
|
1520 1678.3356 -2081.0029 -2081.0029 13813.289 -13813.289
|
||||||
|
1530 1740.6495 -2085.7701 -2085.7701 12852.328 -12852.328
|
||||||
|
1540 1858.7458 -2094.2425 -2094.2425 11105.92 -11105.92
|
||||||
|
1550 1599.0288 -2077.7804 -2077.7804 10438.389 -10438.389
|
||||||
|
1560 1555.965 -2075.3756 -2075.3756 11066.476 -11066.476
|
||||||
|
1570 1782.1645 -2090.5618 -2090.5618 11513.89 -11513.89
|
||||||
|
1580 1639.6945 -2081.3242 -2081.3242 13028.031 -13028.031
|
||||||
|
1590 1706.6709 -2085.7625 -2085.7625 13989.78 -13989.78
|
||||||
|
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
||||||
|
Loop time of 0.228021 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
||||||
|
1617 2022.0741 -2213.2036 -2213.2036 10476.808 -10476.808
|
||||||
|
Loop time of 0.0426509 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
||||||
|
1610 1709.9018 -2082.1738 -2082.1738 11779.399 -11779.399
|
||||||
|
1620 1843.2806 -2085.0227 -2085.0227 12079.368 -12079.368
|
||||||
|
1630 1781.7944 -2083.8272 -2083.8272 11339.308 -11339.308
|
||||||
|
1640 1858.9199 -2087.7445 -2087.7445 11680.172 -11680.172
|
||||||
|
1650 1676.4808 -2079.6354 -2079.6354 10807.862 -10807.862
|
||||||
|
1660 1784.4381 -2078.5909 -2078.5909 10825.528 -10825.528
|
||||||
|
1670 1797.7974 -2078.4044 -2078.4044 11402.613 -11402.613
|
||||||
|
1680 1832.5315 -2080.5079 -2080.5079 12031.263 -12031.263
|
||||||
|
1690 1859.9425 -2084.4511 -2084.4511 12027.239 -12027.239
|
||||||
|
1700 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
|
||||||
|
Loop time of 0.227506 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
|
||||||
|
1610 1719.0554 -2079.054 -2079.054 11178.847 -11178.847
|
||||||
|
1620 1785.874 -2083.3136 -2083.3136 11151.584 -11151.584
|
||||||
|
1630 1709.212 -2078.0262 -2078.0262 11909.487 -11909.487
|
||||||
|
1640 1724.909 -2078.7337 -2078.7337 12338.207 -12338.207
|
||||||
|
1650 1851.0445 -2086.6016 -2086.6016 13182.101 -13182.101
|
||||||
|
1660 1877.9938 -2087.9289 -2087.9289 13545.96 -13545.96
|
||||||
|
1670 1859.7098 -2086.3587 -2086.3587 13586.735 -13586.735
|
||||||
|
1680 1856.0077 -2085.8266 -2085.8266 13326.439 -13326.439
|
||||||
|
1690 1852.5537 -2085.3781 -2085.3781 12829.132 -12829.132
|
||||||
|
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
||||||
|
Loop time of 0.23015 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
||||||
|
1719 1781.9012 -2213.2828 -2213.2828 8850.0906 -8850.0906
|
||||||
|
Loop time of 0.0428729 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
||||||
|
1710 1744.9008 -2077.9268 -2077.9268 11732.091 -11732.091
|
||||||
|
1720 1752.0816 -2078.1361 -2078.1361 11741.531 -11741.531
|
||||||
|
1730 1828.2888 -2082.842 -2082.842 11720.773 -11720.773
|
||||||
|
1740 1786.3351 -2079.7361 -2079.7361 12450.459 -12450.459
|
||||||
|
1750 1778.8339 -2078.8936 -2078.8936 13103.956 -13103.956
|
||||||
|
1760 1869.5607 -2084.4952 -2084.4952 13328.105 -13328.105
|
||||||
|
1770 1901.6696 -2086.2777 -2086.2777 13723.6 -13723.6
|
||||||
|
1780 1863.4556 -2083.5556 -2083.5556 14468.139 -14468.139
|
||||||
|
1790 1783.3884 -2078.1381 -2078.1381 14221.764 -14221.764
|
||||||
|
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
|
||||||
|
Loop time of 0.228004 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
|
||||||
|
1819 1808.5452 -2213.309 -2213.309 9036.9782 -9036.9782
|
||||||
|
Loop time of 0.0528128 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1800 1808.5452 -2076.1141 -2076.1141 12641.91 -12641.91
|
||||||
|
1810 1782.0254 -2074.2029 -2074.2029 11987.656 -11987.656
|
||||||
|
1820 1834.1279 -2077.4569 -2077.4569 11478.352 -11478.352
|
||||||
|
1830 1791.6785 -2074.4904 -2074.4904 11268.276 -11268.276
|
||||||
|
1840 1710.0109 -2068.909 -2068.909 10673.193 -10673.193
|
||||||
|
1850 1793.8245 -2074.1497 -2074.1497 11497.954 -11497.954
|
||||||
|
1860 1876.3222 -2079.2504 -2079.2504 12338.777 -12338.777
|
||||||
|
1870 1854.3831 -2077.5204 -2077.5204 13414.981 -13414.981
|
||||||
|
1880 1873.4141 -2078.5705 -2078.5705 13586.534 -13586.534
|
||||||
|
1890 1905.1875 -2080.5343 -2080.5343 13730.745 -13730.745
|
||||||
|
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
||||||
|
Loop time of 0.229921 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
||||||
|
1920 1928.0686 -2213.2849 -2213.2849 9852.9888 -9852.9888
|
||||||
|
Loop time of 0.0549979 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
||||||
|
1910 1792.83 -2084.9923 -2084.9923 14194.264 -14194.264
|
||||||
|
1920 1848.1085 -2088.3062 -2088.3062 14021.427 -14021.427
|
||||||
|
1930 1801.6152 -2088.6097 -2088.6097 12402.211 -12402.211
|
||||||
|
1940 1728.0714 -2084.0635 -2084.0635 12172.687 -12172.687
|
||||||
|
1950 1873.5978 -2089.1424 -2089.1424 12450.15 -12450.15
|
||||||
|
1960 1750.3387 -2086.13 -2086.13 11887.665 -11887.665
|
||||||
|
1970 1810.8301 -2087.1529 -2087.1529 12874.661 -12874.661
|
||||||
|
1980 1698.2365 -2080.73 -2080.73 12126.298 -12126.298
|
||||||
|
1990 1825.6087 -2082.7204 -2082.7204 12862.535 -12862.535
|
||||||
|
2000 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
|
||||||
|
Loop time of 0.226812 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
|
||||||
|
1910 1792.7661 -2082.8528 -2082.8528 12367.878 -12367.878
|
||||||
|
1920 1800.2311 -2083.6545 -2083.6545 11883.087 -11883.087
|
||||||
|
1930 1804.2647 -2084.2645 -2084.2645 12020.625 -12020.625
|
||||||
|
1940 1854.7421 -2088.0162 -2088.0162 12265.553 -12265.553
|
||||||
|
1950 1748.1756 -2081.4807 -2081.4807 12398.959 -12398.959
|
||||||
|
1960 1715.3022 -2079.7847 -2079.7847 11986.482 -11986.482
|
||||||
|
1970 1809.2371 -2086.4247 -2086.4247 11679.461 -11679.461
|
||||||
|
1980 1800.4344 -2086.3399 -2086.3399 12025.457 -12025.457
|
||||||
|
1990 1697.0311 -2080.0216 -2080.0216 12687.338 -12687.338
|
||||||
|
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
|
||||||
|
Loop time of 0.226868 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
|
||||||
|
2019 1742.3339 -2213.2888 -2213.2888 8577.2768 -8577.2768
|
||||||
|
Loop time of 0.0516479 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
|
||||||
|
2010 1819.1825 -2088.9481 -2088.9481 10969.804 -10969.804
|
||||||
|
2020 1688.1794 -2080.7333 -2080.7333 12075.819 -12075.819
|
||||||
|
2030 1742.9277 -2084.7042 -2084.7042 12353.472 -12353.472
|
||||||
|
2040 1852.3585 -2092.2678 -2092.2678 12215.689 -12215.689
|
||||||
|
2050 1752.6535 -2086.0967 -2086.0967 12274.557 -12274.557
|
||||||
|
2060 1678.177 -2081.5424 -2081.5424 12559.192 -12559.192
|
||||||
|
2070 1796.9922 -2089.6689 -2089.6689 12144.946 -12144.946
|
||||||
|
2080 1801.5169 -2090.2547 -2090.2547 12446.852 -12446.852
|
||||||
|
2090 1759.1092 -2087.7653 -2087.7653 12345.933 -12345.933
|
||||||
|
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
|
||||||
|
Loop time of 0.230455 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
|
||||||
|
2117 1761.5053 -2213.3069 -2213.3069 8711.9275 -8711.9275
|
||||||
|
Loop time of 0.0469959 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026
|
||||||
|
Loop time of 7.17835 on 1 procs for 17 steps with 511 atoms
|
||||||
|
|
||||||
|
PRD stats:
|
||||||
|
Dephase time (%) = 1.37024 (19.0885)
|
||||||
|
Dynamics time (%) = 4.60404 (64.1379)
|
||||||
|
Quench time (%) = 0.929547 (12.9493)
|
||||||
|
Other time (%) = 0.0735519 (1.02463)
|
||||||
|
|
||||||
|
Nlocal: 511 ave 511 max 511 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1017 ave 1017 max 1017 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 13354 ave 13354 max 13354 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13354
|
||||||
|
Ave neighs/atom = 26.1331
|
||||||
|
Neighbor list builds = 96
|
||||||
|
Dangerous builds = 0
|
||||||
631
examples/prd/log.prd.1.18Feb13.linux.4
Normal file
631
examples/prd/log.prd.1.18Feb13.linux.4
Normal file
@ -0,0 +1,631 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
Processor partition = 1
|
||||||
|
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||||
|
# events occur when a neighboring atom diffuses to the vacant site
|
||||||
|
# run this on multiple partitions as
|
||||||
|
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||||
|
|
||||||
|
#log none
|
||||||
|
|
||||||
|
units metal
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
atom_modify map array
|
||||||
|
boundary p p p
|
||||||
|
atom_modify sort 0 0.0
|
||||||
|
|
||||||
|
# temperature
|
||||||
|
|
||||||
|
variable t equal 1800.0
|
||||||
|
|
||||||
|
# coordination number cutoff
|
||||||
|
|
||||||
|
variable r equal 2.835
|
||||||
|
|
||||||
|
# minimization parameters
|
||||||
|
|
||||||
|
variable etol equal 1.0e-5
|
||||||
|
variable ftol equal 1.0e-5
|
||||||
|
variable maxiter equal 100
|
||||||
|
variable maxeval equal 100
|
||||||
|
variable dmax equal 1.0e-1
|
||||||
|
|
||||||
|
# diamond unit cell
|
||||||
|
|
||||||
|
variable a equal 5.431
|
||||||
|
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||||
|
lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||||
|
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||||
|
|
||||||
|
region myreg block 0 4 0 4 0 4
|
||||||
|
create_box 1 myreg
|
||||||
|
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region myreg
|
||||||
|
Created 512 atoms
|
||||||
|
|
||||||
|
mass 1 28.06
|
||||||
|
|
||||||
|
group Si type 1
|
||||||
|
512 atoms in group Si
|
||||||
|
|
||||||
|
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||||
|
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||||
|
|
||||||
|
# make a vacancy
|
||||||
|
|
||||||
|
group del id 300
|
||||||
|
1 atoms in group del
|
||||||
|
delete_atoms group del
|
||||||
|
Deleted 1 atoms, new total = 511
|
||||||
|
|
||||||
|
pair_style sw
|
||||||
|
pair_coeff * * Si.sw Si
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
fix 1 all nvt temp $t $t 0.1
|
||||||
|
fix 1 all nvt temp 1800 $t 0.1
|
||||||
|
fix 1 all nvt temp 1800 1800 0.1
|
||||||
|
|
||||||
|
timestep 1.0e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify every 1 delay 10 check yes
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.0318 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||||
|
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||||
|
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||||
|
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||||
|
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||||
|
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||||
|
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||||
|
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||||
|
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||||
|
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||||
|
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||||
|
Loop time of 0.194795 on 1 procs for 100 steps with 511 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.190662 (97.8783)
|
||||||
|
Neigh time (%) = 0.00133681 (0.686267)
|
||||||
|
Comm time (%) = 0.000878572 (0.451024)
|
||||||
|
Outpt time (%) = 7.72476e-05 (0.0396559)
|
||||||
|
Other time (%) = 0.00184035 (0.944765)
|
||||||
|
|
||||||
|
Nlocal: 511 ave 511 max 511 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1017 ave 1017 max 1017 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 13996 ave 13996 max 13996 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13996
|
||||||
|
Ave neighs/atom = 27.3894
|
||||||
|
Neighbor list builds = 2
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# only output atoms near vacancy
|
||||||
|
|
||||||
|
compute coord all coord/atom $r
|
||||||
|
compute coord all coord/atom 2.8349999999999999645
|
||||||
|
|
||||||
|
#dump events all custom 1 dump.prd id type x y z
|
||||||
|
#dump_modify events thresh c_coord != 4
|
||||||
|
|
||||||
|
compute patom all pe/atom
|
||||||
|
compute pe all reduce sum c_patom
|
||||||
|
compute satom all stress/atom
|
||||||
|
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||||
|
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||||
|
|
||||||
|
thermo_style custom step temp pe c_pe press v_press
|
||||||
|
|
||||||
|
compute 1 all event/displace 0.5
|
||||||
|
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
|
||||||
|
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
|
||||||
|
Memory usage per processor = 3.74842 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
||||||
|
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
|
||||||
|
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
|
||||||
|
Loop time of 0.0537591 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
||||||
|
110 1407.6264 -2123.5255 -2123.5255 16796.664 -16796.664
|
||||||
|
120 1740.5244 -2117.1258 -2117.1258 18709.166 -18709.166
|
||||||
|
130 1713.1995 -2109.2989 -2109.2989 18919.818 -18919.818
|
||||||
|
140 1779.4809 -2106.0183 -2106.0183 18935.633 -18935.633
|
||||||
|
150 1774.6703 -2102.5814 -2102.5814 18566.259 -18566.259
|
||||||
|
160 1764.4555 -2098.5966 -2098.5966 18247.113 -18247.113
|
||||||
|
170 1807.273 -2097.5073 -2097.5073 19262.305 -19262.305
|
||||||
|
180 1802.9051 -2096.2207 -2096.2207 18967.398 -18967.398
|
||||||
|
190 1818.8653 -2096.042 -2096.042 18419.673 -18419.673
|
||||||
|
200 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
|
||||||
|
Loop time of 0.21852 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
|
||||||
|
110 1745.3032 -2089.8161 -2089.8161 17154.684 -17154.684
|
||||||
|
120 1759.657 -2089.5011 -2089.5011 15296.251 -15296.251
|
||||||
|
130 1716.433 -2085.3645 -2085.3645 14320.132 -14320.132
|
||||||
|
140 1665.0731 -2080.6773 -2080.6773 13663.224 -13663.224
|
||||||
|
150 1673.2986 -2079.8264 -2079.8264 13049.78 -13049.78
|
||||||
|
160 1748.3061 -2083.2698 -2083.2698 13797.007 -13797.007
|
||||||
|
170 1765.6267 -2082.8476 -2082.8476 15017.251 -15017.251
|
||||||
|
180 1819.2949 -2084.8604 -2084.8604 15341.074 -15341.074
|
||||||
|
190 1856.6017 -2085.841 -2085.841 15232.338 -15232.338
|
||||||
|
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
|
||||||
|
Loop time of 0.228085 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
|
||||||
|
222 1837.7362 -2213.2958 -2213.2958 9231.1053 -9231.1053
|
||||||
|
Loop time of 0.0511508 on 1 procs for 22 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
|
||||||
|
210 1840.6293 -2082.2033 -2082.2033 14844.948 -14844.948
|
||||||
|
220 1876.4513 -2083.4211 -2083.4211 14044.573 -14044.573
|
||||||
|
230 1830.1329 -2079.331 -2079.331 13271.066 -13271.066
|
||||||
|
240 1796.9539 -2076.207 -2076.207 13181.701 -13181.701
|
||||||
|
250 1815.7837 -2076.5264 -2076.5264 13920.64 -13920.64
|
||||||
|
260 1864.2627 -2078.8288 -2078.8288 14446.65 -14446.65
|
||||||
|
270 1823.3876 -2075.3079 -2075.3079 14537.612 -14537.612
|
||||||
|
280 1819.1185 -2074.2612 -2074.2612 14161.795 -14161.795
|
||||||
|
290 1917.7731 -2080.0422 -2080.0422 14106.458 -14106.458
|
||||||
|
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
|
||||||
|
Loop time of 0.22907 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
|
||||||
|
320 1873.3899 -2213.3069 -2213.3069 9479.7746 -9479.7746
|
||||||
|
Loop time of 0.0571311 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
|
||||||
|
310 1774.8865 -2074.3353 -2074.3353 15109.591 -15109.591
|
||||||
|
320 1909.8713 -2081.0651 -2081.0651 14297.983 -14297.983
|
||||||
|
330 1831.1736 -2082.648 -2082.648 13911.946 -13911.946
|
||||||
|
340 1782.9014 -2081.0633 -2081.0633 12948.277 -12948.277
|
||||||
|
350 1824.5061 -2082.2008 -2082.2008 12862.649 -12862.649
|
||||||
|
360 1872.7321 -2086.5367 -2086.5367 12420.995 -12420.995
|
||||||
|
370 1688.5932 -2078.7564 -2078.7564 11683.93 -11683.93
|
||||||
|
380 1864.9804 -2082.5641 -2082.5641 11669.845 -11669.845
|
||||||
|
390 1781.3406 -2080.8891 -2080.8891 11392.404 -11392.404
|
||||||
|
400 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
|
||||||
|
Loop time of 0.228898 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
|
||||||
|
310 1849.1709 -2083.1493 -2083.1493 11171.322 -11171.322
|
||||||
|
320 1830.1419 -2081.4047 -2081.4047 11369.031 -11369.031
|
||||||
|
330 1763.0288 -2076.5299 -2076.5299 12094.669 -12094.669
|
||||||
|
340 1878.1833 -2083.6662 -2083.6662 13264.506 -13264.506
|
||||||
|
350 1917.2697 -2085.8435 -2085.8435 13291.842 -13291.842
|
||||||
|
360 1795.9824 -2077.5749 -2077.5749 13016.539 -13016.539
|
||||||
|
370 1837.3619 -2080.0809 -2080.0809 11654.708 -11654.708
|
||||||
|
380 1885.8321 -2083.0993 -2083.0993 10923.765 -10923.765
|
||||||
|
390 1745.3951 -2073.7224 -2073.7224 11432.075 -11432.075
|
||||||
|
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
|
||||||
|
Loop time of 0.228805 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
|
||||||
|
420 1739.6563 -2213.2706 -2213.2706 8556.9364 -8556.9364
|
||||||
|
Loop time of 0.057143 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
|
||||||
|
410 1865.528 -2081.2965 -2081.2965 11369.72 -11369.72
|
||||||
|
420 1817.039 -2077.9231 -2077.9231 12284.358 -12284.358
|
||||||
|
430 1841.0037 -2079.3779 -2079.3779 12199.662 -12199.662
|
||||||
|
440 1933.3949 -2085.4168 -2085.4168 12571.997 -12571.997
|
||||||
|
450 1824.2691 -2078.3022 -2078.3022 12475.107 -12475.107
|
||||||
|
460 1742.7526 -2073.0352 -2073.0352 13123.36 -13123.36
|
||||||
|
470 1904.6385 -2083.8117 -2083.8117 12367.287 -12367.287
|
||||||
|
480 1900.8084 -2083.7693 -2083.7693 11586.764 -11586.764
|
||||||
|
490 1765.8738 -2075.1817 -2075.1817 11148.626 -11148.626
|
||||||
|
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
|
||||||
|
Loop time of 0.228196 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
|
||||||
|
520 1818.1562 -2213.3028 -2213.3028 9100.7638 -9100.7638
|
||||||
|
Loop time of 0.0550539 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
|
||||||
|
510 1855.4317 -2081.7363 -2081.7363 10646.37 -10646.37
|
||||||
|
520 1767.2976 -2076.3 -2076.3 11298.884 -11298.884
|
||||||
|
530 1800.7868 -2078.8762 -2078.8762 10799.285 -10799.285
|
||||||
|
540 1817.9627 -2080.3797 -2080.3797 10703.952 -10703.952
|
||||||
|
550 1790.4703 -2078.9532 -2078.9532 11128.572 -11128.572
|
||||||
|
560 1808.189 -2080.5096 -2080.5096 10652.116 -10652.116
|
||||||
|
570 1830.4747 -2082.3843 -2082.3843 10627.271 -10627.271
|
||||||
|
580 1816.8801 -2081.9375 -2081.9375 10664.365 -10664.365
|
||||||
|
590 1746.6186 -2077.7546 -2077.7546 11742.416 -11742.416
|
||||||
|
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
|
||||||
|
Loop time of 0.229456 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
|
||||||
|
620 1761.9264 -2213.3164 -2213.3164 8715.1081 -8715.1081
|
||||||
|
Loop time of 0.050993 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
|
||||||
|
610 1830.7639 -2084.073 -2084.073 11771.278 -11771.278
|
||||||
|
620 1769.7037 -2080.4252 -2080.4252 11979.886 -11979.886
|
||||||
|
630 1822.9172 -2084.3132 -2084.3132 11300.932 -11300.932
|
||||||
|
640 1824.3493 -2084.8166 -2084.8166 10829.863 -10829.863
|
||||||
|
650 1733.4412 -2079.2284 -2079.2284 11599.031 -11599.031
|
||||||
|
660 1789.5315 -2083.281 -2083.281 12317.055 -12317.055
|
||||||
|
670 1854.9044 -2087.957 -2087.957 12396.242 -12396.242
|
||||||
|
680 1770.0585 -2082.762 -2082.762 12312.359 -12312.359
|
||||||
|
690 1791.3498 -2084.5474 -2084.5474 11710.405 -11710.405
|
||||||
|
700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
|
||||||
|
Loop time of 0.228524 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
|
||||||
|
718 1879.1336 -2213.3003 -2213.3003 9517.1887 -9517.1887
|
||||||
|
Loop time of 0.046026 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
700 1879.1336 -2088.3939 -2088.3939 12889.204 -12889.204
|
||||||
|
710 1814.1237 -2084.5974 -2084.5974 12285.032 -12285.032
|
||||||
|
720 1755.5486 -2081.2365 -2081.2365 12206.775 -12206.775
|
||||||
|
730 1775.9721 -2083.0461 -2083.0461 12733.094 -12733.094
|
||||||
|
740 1774.9985 -2083.4078 -2083.4078 12653.923 -12653.923
|
||||||
|
750 1775.7013 -2083.8599 -2083.8599 12379.764 -12379.764
|
||||||
|
760 1776.7454 -2084.2994 -2084.2994 12627.379 -12627.379
|
||||||
|
770 1819.9834 -2087.5129 -2087.5129 11631.061 -11631.061
|
||||||
|
780 1809.3834 -2087.2039 -2087.2039 11047.665 -11047.665
|
||||||
|
790 1714.0167 -2081.2937 -2081.2937 11340.179 -11340.179
|
||||||
|
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
|
||||||
|
Loop time of 0.228822 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
|
||||||
|
818 1712.7589 -2213.2955 -2213.2955 8376.1803 -8376.1803
|
||||||
|
Loop time of 0.0475512 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
|
||||||
|
810 1792.7684 -2082.4358 -2082.4358 13429.873 -13429.873
|
||||||
|
820 1739.1918 -2078.6129 -2078.6129 13178.104 -13178.104
|
||||||
|
830 1864.638 -2083.0747 -2083.0747 12836.897 -12836.897
|
||||||
|
840 1765.781 -2081.0309 -2081.0309 13384.756 -13384.756
|
||||||
|
850 1752.7636 -2078.0967 -2078.0967 14021.396 -14021.396
|
||||||
|
860 1855.6782 -2081.935 -2081.935 13079.266 -13079.266
|
||||||
|
870 1819.6679 -2083.4249 -2083.4249 12377.61 -12377.61
|
||||||
|
880 1847.0607 -2086.7402 -2086.7402 13476.796 -13476.796
|
||||||
|
890 1788.2771 -2086.2175 -2086.2175 12947.672 -12947.672
|
||||||
|
900 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
|
||||||
|
Loop time of 0.226878 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
|
||||||
|
810 1817.715 -2087.8364 -2087.8364 11341.557 -11341.557
|
||||||
|
820 1719.0788 -2081.5392 -2081.5392 10897.597 -10897.597
|
||||||
|
830 1676.1893 -2078.8268 -2078.8268 11397.802 -11397.802
|
||||||
|
840 1780.9587 -2085.7277 -2085.7277 10862.292 -10862.292
|
||||||
|
850 1819.7436 -2088.2381 -2088.2381 11156.469 -11156.469
|
||||||
|
860 1718.1718 -2081.4821 -2081.4821 12556.104 -12556.104
|
||||||
|
870 1759.3307 -2084.0658 -2084.0658 13115.925 -13115.925
|
||||||
|
880 1878.3559 -2091.7336 -2091.7336 12178.258 -12178.258
|
||||||
|
890 1807.6117 -2086.9376 -2086.9376 11895.674 -11895.674
|
||||||
|
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
|
||||||
|
Loop time of 0.228365 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
|
||||||
|
920 1746.8208 -2213.2983 -2213.2983 8611.3134 -8611.3134
|
||||||
|
Loop time of 0.0548692 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
900 1746.8208 -2081.8053 -2081.8053 12812.552 -12812.552
|
||||||
|
910 1792.6751 -2084.6689 -2084.6689 12725.248 -12725.248
|
||||||
|
920 1789.7336 -2084.2674 -2084.2674 11813.766 -11813.766
|
||||||
|
930 1783.4345 -2083.6379 -2083.6379 11831.318 -11831.318
|
||||||
|
940 1713.795 -2078.7772 -2078.7772 11723.525 -11723.525
|
||||||
|
950 1711.3789 -2078.256 -2078.256 11640.181 -11640.181
|
||||||
|
960 1711.9374 -2077.7861 -2077.7861 12079.854 -12079.854
|
||||||
|
970 1759.9375 -2080.3175 -2080.3175 12605.261 -12605.261
|
||||||
|
980 1794.9009 -2081.8774 -2081.8774 13293.854 -13293.854
|
||||||
|
990 1839.5283 -2084.0415 -2084.0415 14232.329 -14232.329
|
||||||
|
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
||||||
|
Loop time of 0.230243 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
||||||
|
1018 1891.8985 -2213.3115 -2213.3115 9611.9555 -9611.9555
|
||||||
|
Loop time of 0.0496509 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
||||||
|
1010 1807.931 -2085.4113 -2085.4113 13673.347 -13673.347
|
||||||
|
1020 1848.8179 -2087.9387 -2087.9387 12159.14 -12159.14
|
||||||
|
1030 1783.9124 -2086.2028 -2086.2028 12085.317 -12085.317
|
||||||
|
1040 1802.125 -2085.6618 -2085.6618 13060.527 -13060.527
|
||||||
|
1050 1866.9247 -2089.4183 -2089.4183 12550.017 -12550.017
|
||||||
|
1060 1727.9726 -2084.048 -2084.048 12894.09 -12894.09
|
||||||
|
1070 1797.1898 -2083.1976 -2083.1976 13473.224 -13473.224
|
||||||
|
1080 1798.1026 -2082.3986 -2082.3986 13076.343 -13076.343
|
||||||
|
1090 1902.6166 -2088.501 -2088.501 13792.144 -13792.144
|
||||||
|
1100 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
|
||||||
|
Loop time of 0.226919 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
|
||||||
|
1010 1750.2024 -2083.9278 -2083.9278 12435.817 -12435.817
|
||||||
|
1020 1790.2529 -2085.7919 -2085.7919 12295.779 -12295.779
|
||||||
|
1030 1770.1234 -2083.6823 -2083.6823 12925.751 -12925.751
|
||||||
|
1040 1766.3321 -2082.6385 -2082.6385 13147.877 -13147.877
|
||||||
|
1050 1791.6431 -2083.5004 -2083.5004 13631.61 -13631.61
|
||||||
|
1060 1829.9027 -2085.2288 -2085.2288 14240.689 -14240.689
|
||||||
|
1070 1859.399 -2086.4419 -2086.4419 14082.458 -14082.458
|
||||||
|
1080 1885.6176 -2087.5558 -2087.5558 14640.987 -14640.987
|
||||||
|
1090 1886.2609 -2087.1345 -2087.1345 15532.317 -15532.317
|
||||||
|
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
||||||
|
Loop time of 0.227847 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
||||||
|
1118 1790.9433 -2213.2987 -2213.2987 8913.1864 -8913.1864
|
||||||
|
Loop time of 0.0482619 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
||||||
|
1110 1814.3939 -2081.769 -2081.769 13689.839 -13689.839
|
||||||
|
1120 1833.7192 -2082.7815 -2082.7815 13519.243 -13519.243
|
||||||
|
1130 1796.837 -2080.1348 -2080.1348 14072.965 -14072.965
|
||||||
|
1140 1818.7494 -2081.3921 -2081.3921 13916.101 -13916.101
|
||||||
|
1150 1818.9994 -2081.2488 -2081.2488 13140.548 -13140.548
|
||||||
|
1160 1761.0556 -2077.2848 -2077.2848 13308.506 -13308.506
|
||||||
|
1170 1805.8494 -2080.0847 -2080.0847 13471.127 -13471.127
|
||||||
|
1180 1865.5836 -2083.8741 -2083.8741 14278.524 -14278.524
|
||||||
|
1190 1890.5694 -2085.4621 -2085.4621 15255.857 -15255.857
|
||||||
|
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
||||||
|
Loop time of 0.23167 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
||||||
|
1219 1871.5608 -2213.3158 -2213.3158 9468.276 -9468.276
|
||||||
|
Loop time of 0.0493429 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
||||||
|
1210 1868.7203 -2084.2286 -2084.2286 14757.029 -14757.029
|
||||||
|
1220 1845.9795 -2082.9747 -2082.9747 13416.768 -13416.768
|
||||||
|
1230 1721.0072 -2074.9829 -2074.9829 12653.426 -12653.426
|
||||||
|
1240 1728.2984 -2075.6335 -2075.6335 11904.94 -11904.94
|
||||||
|
1250 1760.6468 -2077.838 -2077.838 12363.743 -12363.743
|
||||||
|
1260 1790.6407 -2079.8354 -2079.8354 13772.489 -13772.489
|
||||||
|
1270 1855.4774 -2084.1181 -2084.1181 14259.348 -14259.348
|
||||||
|
1280 1909.5179 -2087.7772 -2087.7772 14969.305 -14969.305
|
||||||
|
1290 1843.272 -2083.6147 -2083.6147 15655.108 -15655.108
|
||||||
|
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
||||||
|
Loop time of 0.231307 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
||||||
|
1320 1850.0586 -2213.3195 -2213.3195 9322.6568 -9322.6568
|
||||||
|
Loop time of 0.052731 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
||||||
|
1310 1901.2957 -2088.0828 -2088.0828 14348.338 -14348.338
|
||||||
|
1320 1845.8424 -2084.9061 -2084.9061 13222.237 -13222.237
|
||||||
|
1330 1703.2439 -2075.9846 -2075.9846 13160.468 -13160.468
|
||||||
|
1340 1759.3432 -2080.0715 -2080.0715 12678.444 -12678.444
|
||||||
|
1350 1848.0856 -2086.283 -2086.283 12513.213 -12513.213
|
||||||
|
1360 1766.9936 -2081.3221 -2081.3221 13413.575 -13413.575
|
||||||
|
1370 1759.0589 -2081.1569 -2081.1569 14027.4 -14027.4
|
||||||
|
1380 1854.7078 -2087.8131 -2087.8131 13488.284 -13488.284
|
||||||
|
1390 1861.4274 -2088.694 -2088.694 13755.794 -13755.794
|
||||||
|
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
|
||||||
|
Loop time of 0.230063 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
|
||||||
|
1418 1786.8881 -2213.2846 -2213.2846 8886.069 -8886.069
|
||||||
|
Loop time of 0.0461609 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1400 1786.8881 -2083.1407 -2083.1407 12641.043 -12641.043
|
||||||
|
1410 1812.2443 -2085.4259 -2085.4259 13130.596 -13130.596
|
||||||
|
1420 1781.5601 -2084.1148 -2084.1148 13794.095 -13794.095
|
||||||
|
1430 1816.6843 -2087.3261 -2087.3261 14262.13 -14262.13
|
||||||
|
1440 1776.0284 -2085.8037 -2085.8037 13506.678 -13506.678
|
||||||
|
1450 1747.7998 -2085.4471 -2085.4471 13056.821 -13056.821
|
||||||
|
1460 1778.5134 -2089.39 -2089.39 13266.78 -13266.78
|
||||||
|
1470 1840.1712 -2095.8688 -2095.8688 13524.008 -13524.008
|
||||||
|
1480 1746.1558 -2092.2341 -2092.2341 12369.096 -12369.096
|
||||||
|
1490 1661.5852 -2088.7904 -2088.7904 11360.287 -11360.287
|
||||||
|
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
|
||||||
|
Loop time of 0.230808 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
|
||||||
|
1519 1655.5694 -2213.2819 -2213.2819 7982.3333 -7982.3333
|
||||||
|
Loop time of 0.0530219 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1500 1655.5694 -2088.1491 -2088.1491 12266.426 -12266.426
|
||||||
|
1510 1858.3169 -2102.6683 -2102.6683 11486.74 -11486.74
|
||||||
|
1520 1589.6231 -2085.7524 -2085.7524 12341.834 -12341.834
|
||||||
|
1530 1569.3501 -2084.7933 -2084.7933 11907.599 -11907.599
|
||||||
|
1540 1796.1688 -2099.8918 -2099.8918 10462.273 -10462.273
|
||||||
|
1550 1603.8116 -2087.2233 -2087.2233 11406.623 -11406.623
|
||||||
|
1560 1542.9429 -2083.0325 -2083.0325 12076.743 -12076.743
|
||||||
|
1570 1817.7406 -2100.7606 -2100.7606 11813.995 -11813.995
|
||||||
|
1580 1646.4361 -2088.9642 -2088.9642 13492.322 -13492.322
|
||||||
|
1590 1632.6599 -2087.4811 -2087.4811 14603.481 -14603.481
|
||||||
|
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
||||||
|
Loop time of 0.229462 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
||||||
|
1619 2009.4138 -2213.2965 -2213.2965 10413.156 -10413.156
|
||||||
|
Loop time of 0.0547919 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
||||||
|
1610 1697.1733 -2080.6515 -2080.6515 12137.525 -12137.525
|
||||||
|
1620 1884.5359 -2085.4978 -2085.4978 12301.761 -12301.761
|
||||||
|
1630 1799.0114 -2084.7875 -2084.7875 13001.402 -13001.402
|
||||||
|
1640 1822.4374 -2085.6471 -2085.6471 12188.808 -12188.808
|
||||||
|
1650 1813.8575 -2085.9718 -2085.9718 11877.305 -11877.305
|
||||||
|
1660 1784.9861 -2084.4001 -2084.4001 12331.077 -12331.077
|
||||||
|
1670 1847.3065 -2086.9388 -2086.9388 13451.768 -13451.768
|
||||||
|
1680 1758.4974 -2083.6409 -2083.6409 12744.573 -12744.573
|
||||||
|
1690 1865.6773 -2087.3989 -2087.3989 13885.825 -13885.825
|
||||||
|
1700 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
|
||||||
|
Loop time of 0.225691 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
|
||||||
|
1610 1781.1589 -2085.0991 -2085.0991 11779.473 -11779.473
|
||||||
|
1620 1751.0492 -2082.5729 -2082.5729 12098.338 -12098.338
|
||||||
|
1630 1750.1596 -2081.9145 -2081.9145 11669.766 -11669.766
|
||||||
|
1640 1799.536 -2084.5103 -2084.5103 12073.924 -12073.924
|
||||||
|
1650 1788.3038 -2083.0848 -2083.0848 12401.815 -12401.815
|
||||||
|
1660 1706.9461 -2077.0226 -2077.0226 11867.225 -11867.225
|
||||||
|
1670 1769.7603 -2080.398 -2080.398 11782.054 -11782.054
|
||||||
|
1680 1855.9414 -2085.2452 -2085.2452 11953.771 -11953.771
|
||||||
|
1690 1794.599 -2080.4156 -2080.4156 12986.207 -12986.207
|
||||||
|
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
||||||
|
Loop time of 0.227775 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
||||||
|
1717 1796.6882 -2213.286 -2213.286 8952.1586 -8952.1586
|
||||||
|
Loop time of 0.041846 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
||||||
|
1710 1908.9407 -2086.4998 -2086.4998 13426.557 -13426.557
|
||||||
|
1720 1895.1818 -2084.9898 -2084.9898 14259.836 -14259.836
|
||||||
|
1730 1821.3737 -2079.6705 -2079.6705 14430.721 -14430.721
|
||||||
|
1740 1891.4293 -2083.9221 -2083.9221 12809.819 -12809.819
|
||||||
|
1750 1839.7569 -2080.2332 -2080.2332 12449.372 -12449.372
|
||||||
|
1760 1742.4817 -2073.6038 -2073.6038 12438.333 -12438.333
|
||||||
|
1770 1747.721 -2073.6808 -2073.6808 12684.968 -12684.968
|
||||||
|
1780 1840.5898 -2079.4792 -2079.4792 12821.365 -12821.365
|
||||||
|
1790 1835.8529 -2078.8524 -2078.8524 12445.058 -12445.058
|
||||||
|
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
|
||||||
|
Loop time of 0.229002 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
|
||||||
|
1820 1839.1137 -2213.3043 -2213.3043 9252.8762 -9252.8762
|
||||||
|
Loop time of 0.05351 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1800 1839.1137 -2076.1141 -2076.1141 12851.856 -12851.856
|
||||||
|
1810 1847.1948 -2076.4193 -2076.4193 12095.243 -12095.243
|
||||||
|
1820 1852.6203 -2076.6095 -2076.6095 12588.549 -12588.549
|
||||||
|
1830 1834.9309 -2075.3368 -2075.3368 12532.297 -12532.297
|
||||||
|
1840 1781.6431 -2071.7471 -2071.7471 11609.17 -11609.17
|
||||||
|
1850 1762.9842 -2070.4212 -2070.4212 11879.69 -11879.69
|
||||||
|
1860 1835.9552 -2075.0851 -2075.0851 12540.983 -12540.983
|
||||||
|
1870 1921.2641 -2080.5952 -2080.5952 13447.361 -13447.361
|
||||||
|
1880 1908.7351 -2079.7868 -2079.7868 13484.028 -13484.028
|
||||||
|
1890 1893.6986 -2078.9917 -2078.9917 13954.252 -13954.252
|
||||||
|
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
||||||
|
Loop time of 0.23346 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
||||||
|
1921 1883.1217 -2213.3197 -2213.3197 9553.4902 -9553.4902
|
||||||
|
Loop time of 0.058414 on 1 procs for 21 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
||||||
|
1910 1784.5237 -2084.6905 -2084.6905 13389.919 -13389.919
|
||||||
|
1920 1731.1905 -2080.6963 -2080.6963 12970.939 -12970.939
|
||||||
|
1930 1850.3131 -2084.6718 -2084.6718 13719.542 -13719.542
|
||||||
|
1940 1831.2993 -2087.5516 -2087.5516 13434.958 -13434.958
|
||||||
|
1950 1743.2339 -2084.7246 -2084.7246 14362.929 -14362.929
|
||||||
|
1960 1853.8244 -2089.3655 -2089.3655 13929.842 -13929.842
|
||||||
|
1970 1699.1334 -2083.859 -2083.859 13684.756 -13684.756
|
||||||
|
1980 1812.1618 -2085.8552 -2085.8552 14478.969 -14478.969
|
||||||
|
1990 1802.7775 -2087.2555 -2087.2555 14695.415 -14695.415
|
||||||
|
2000 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
|
||||||
|
Loop time of 0.231524 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
|
||||||
|
1910 1758.6133 -2087.016 -2087.016 13616.046 -13616.046
|
||||||
|
1920 1700.711 -2084.2588 -2084.2588 12824.655 -12824.655
|
||||||
|
1930 1751.7857 -2088.5085 -2088.5085 12349.562 -12349.562
|
||||||
|
1940 1754.9537 -2089.478 -2089.478 12280.371 -12280.371
|
||||||
|
1950 1685.603 -2085.509 -2085.509 13197.034 -13197.034
|
||||||
|
1960 1713.2304 -2087.7626 -2087.7626 13267.547 -13267.547
|
||||||
|
1970 1760.9078 -2091.2137 -2091.2137 13458.047 -13458.047
|
||||||
|
1980 1752.4605 -2090.8824 -2090.8824 14025.525 -14025.525
|
||||||
|
1990 1783.2844 -2093.0833 -2093.0833 13878.972 -13878.972
|
||||||
|
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
|
||||||
|
Loop time of 0.230699 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
|
||||||
|
2017 1795.4952 -2213.2891 -2213.2891 8939.1137 -8939.1137
|
||||||
|
Loop time of 0.0422771 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
|
||||||
|
2010 1716.471 -2088.9279 -2088.9279 13720.493 -13720.493
|
||||||
|
2020 1648.4001 -2084.439 -2084.439 13359.443 -13359.443
|
||||||
|
2030 1677.6114 -2086.2033 -2086.2033 13113.177 -13113.177
|
||||||
|
2040 1698.0201 -2087.2241 -2087.2241 13276.862 -13276.862
|
||||||
|
2050 1732.5808 -2089.0495 -2089.0495 13460.966 -13460.966
|
||||||
|
2060 1779.8938 -2091.6181 -2091.6181 13393.474 -13393.474
|
||||||
|
2070 1764.0047 -2089.9669 -2089.9669 14040.691 -14040.691
|
||||||
|
2080 1777.9135 -2090.2448 -2090.2448 14162.157 -14162.157
|
||||||
|
2090 1772.5816 -2089.2159 -2089.2159 13499.045 -13499.045
|
||||||
|
2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
|
||||||
|
Loop time of 0.232635 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
|
||||||
|
2118 1714.5393 -2213.2509 -2213.2509 8384.1471 -8384.1471
|
||||||
|
Loop time of 0.0486701 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2100 1714.5393 -2081.5748 -2081.5748 11032.46 -11032.46
|
||||||
|
Loop time of 7.1784 on 1 procs for 18 steps with 511 atoms
|
||||||
|
|
||||||
|
PRD stats:
|
||||||
|
Dephase time (%) = 1.35843 (18.9238)
|
||||||
|
Dynamics time (%) = 4.59429 (64.0016)
|
||||||
|
Quench time (%) = 1.0186 (14.1897)
|
||||||
|
Other time (%) = 0.0765398 (1.06625)
|
||||||
|
|
||||||
|
Nlocal: 511 ave 511 max 511 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1017 ave 1017 max 1017 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 13354 ave 13354 max 13354 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13354
|
||||||
|
Ave neighs/atom = 26.1331
|
||||||
|
Neighbor list builds = 95
|
||||||
|
Dangerous builds = 0
|
||||||
12
examples/prd/log.prd.18Feb13.linux.4
Normal file
12
examples/prd/log.prd.18Feb13.linux.4
Normal file
@ -0,0 +1,12 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
Running on 4 partitions of processors
|
||||||
|
Step CPU Clock Event Correlated Coincident Replica
|
||||||
|
100 0.000 0 0 0 0 0
|
||||||
|
200 0.505 400 1 0 4 1
|
||||||
|
700 2.194 2100 2 0 2 3
|
||||||
|
900 3.005 2600 3 0 1 3
|
||||||
|
1400 4.683 4300 4 0 1 2
|
||||||
|
1500 4.974 4400 5 1 1 2
|
||||||
|
1800 6.067 5300 6 0 2 3
|
||||||
|
2100 7.175 6200 7 0 1 3
|
||||||
|
Loop time of 7.17835 on 4 procs for 2000 steps with 511 atoms
|
||||||
631
examples/prd/log.prd.2.18Feb13.linux.4
Normal file
631
examples/prd/log.prd.2.18Feb13.linux.4
Normal file
@ -0,0 +1,631 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
Processor partition = 2
|
||||||
|
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||||
|
# events occur when a neighboring atom diffuses to the vacant site
|
||||||
|
# run this on multiple partitions as
|
||||||
|
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||||
|
|
||||||
|
#log none
|
||||||
|
|
||||||
|
units metal
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
atom_modify map array
|
||||||
|
boundary p p p
|
||||||
|
atom_modify sort 0 0.0
|
||||||
|
|
||||||
|
# temperature
|
||||||
|
|
||||||
|
variable t equal 1800.0
|
||||||
|
|
||||||
|
# coordination number cutoff
|
||||||
|
|
||||||
|
variable r equal 2.835
|
||||||
|
|
||||||
|
# minimization parameters
|
||||||
|
|
||||||
|
variable etol equal 1.0e-5
|
||||||
|
variable ftol equal 1.0e-5
|
||||||
|
variable maxiter equal 100
|
||||||
|
variable maxeval equal 100
|
||||||
|
variable dmax equal 1.0e-1
|
||||||
|
|
||||||
|
# diamond unit cell
|
||||||
|
|
||||||
|
variable a equal 5.431
|
||||||
|
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||||
|
lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||||
|
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||||
|
|
||||||
|
region myreg block 0 4 0 4 0 4
|
||||||
|
create_box 1 myreg
|
||||||
|
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region myreg
|
||||||
|
Created 512 atoms
|
||||||
|
|
||||||
|
mass 1 28.06
|
||||||
|
|
||||||
|
group Si type 1
|
||||||
|
512 atoms in group Si
|
||||||
|
|
||||||
|
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||||
|
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||||
|
|
||||||
|
# make a vacancy
|
||||||
|
|
||||||
|
group del id 300
|
||||||
|
1 atoms in group del
|
||||||
|
delete_atoms group del
|
||||||
|
Deleted 1 atoms, new total = 511
|
||||||
|
|
||||||
|
pair_style sw
|
||||||
|
pair_coeff * * Si.sw Si
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
fix 1 all nvt temp $t $t 0.1
|
||||||
|
fix 1 all nvt temp 1800 $t 0.1
|
||||||
|
fix 1 all nvt temp 1800 1800 0.1
|
||||||
|
|
||||||
|
timestep 1.0e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify every 1 delay 10 check yes
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.0318 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||||
|
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||||
|
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||||
|
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||||
|
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||||
|
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||||
|
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||||
|
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||||
|
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||||
|
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||||
|
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||||
|
Loop time of 0.200207 on 1 procs for 100 steps with 511 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.196045 (97.9214)
|
||||||
|
Neigh time (%) = 0.00137591 (0.687246)
|
||||||
|
Comm time (%) = 0.000874281 (0.436689)
|
||||||
|
Outpt time (%) = 6.96182e-05 (0.0347731)
|
||||||
|
Other time (%) = 0.00184178 (0.91994)
|
||||||
|
|
||||||
|
Nlocal: 511 ave 511 max 511 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1017 ave 1017 max 1017 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 13996 ave 13996 max 13996 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13996
|
||||||
|
Ave neighs/atom = 27.3894
|
||||||
|
Neighbor list builds = 2
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# only output atoms near vacancy
|
||||||
|
|
||||||
|
compute coord all coord/atom $r
|
||||||
|
compute coord all coord/atom 2.8349999999999999645
|
||||||
|
|
||||||
|
#dump events all custom 1 dump.prd id type x y z
|
||||||
|
#dump_modify events thresh c_coord != 4
|
||||||
|
|
||||||
|
compute patom all pe/atom
|
||||||
|
compute pe all reduce sum c_patom
|
||||||
|
compute satom all stress/atom
|
||||||
|
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||||
|
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||||
|
|
||||||
|
thermo_style custom step temp pe c_pe press v_press
|
||||||
|
|
||||||
|
compute 1 all event/displace 0.5
|
||||||
|
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
|
||||||
|
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
|
||||||
|
Memory usage per processor = 3.74842 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
||||||
|
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
|
||||||
|
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
|
||||||
|
Loop time of 0.0556271 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
||||||
|
110 1453.0014 -2126.4815 -2126.4815 17039.938 -17039.938
|
||||||
|
120 1712.5747 -2118.2811 -2118.2811 19245.699 -19245.699
|
||||||
|
130 1816.1055 -2117.2078 -2117.2078 19172.109 -19172.109
|
||||||
|
140 1741.5479 -2111.5113 -2111.5113 18643.317 -18643.317
|
||||||
|
150 1779.1262 -2108.4242 -2108.4242 18055.809 -18055.809
|
||||||
|
160 1708.5416 -2100.8014 -2100.8014 18706.608 -18706.608
|
||||||
|
170 1810.3199 -2099.9306 -2099.9306 18691.592 -18691.592
|
||||||
|
180 1805.675 -2098.8187 -2098.8187 17517.611 -17517.611
|
||||||
|
190 1827.5401 -2099.2194 -2099.2194 17130.547 -17130.547
|
||||||
|
200 1726.2196 -2093.025 -2093.025 16774.098 -16774.098
|
||||||
|
Loop time of 0.218774 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1726.2196 -2093.025 -2093.025 16774.098 -16774.098
|
||||||
|
110 1740.3774 -2092.6139 -2092.6139 15523.606 -15523.606
|
||||||
|
120 1781.5972 -2093.9535 -2093.9535 14428.677 -14428.677
|
||||||
|
130 1684.5193 -2086.1781 -2086.1781 14825.487 -14825.487
|
||||||
|
140 1613.5723 -2080.1384 -2080.1384 14868.993 -14868.993
|
||||||
|
150 1755.5164 -2087.9807 -2087.9807 13748.119 -13748.119
|
||||||
|
160 1738.7712 -2085.2666 -2085.2666 14802.112 -14802.112
|
||||||
|
170 1674.8255 -2079.507 -2079.507 15674.35 -15674.35
|
||||||
|
180 1760.9622 -2083.599 -2083.599 15769.066 -15769.066
|
||||||
|
190 1899.9806 -2091.1229 -2091.1229 16231.019 -16231.019
|
||||||
|
200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298
|
||||||
|
Loop time of 0.228664 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298
|
||||||
|
217 1814.7529 -2213.2613 -2213.2613 9069.1206 -9069.1206
|
||||||
|
Loop time of 0.0372241 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
200 1814.7529 -2083.245 -2083.245 15201.593 -15201.593
|
||||||
|
210 1801.6419 -2081.0472 -2081.0472 15342.659 -15342.659
|
||||||
|
220 1881.8236 -2085.0669 -2085.0669 14755.087 -14755.087
|
||||||
|
230 1866.0873 -2082.8539 -2082.8539 13894.752 -13894.752
|
||||||
|
240 1792.3297 -2076.96 -2076.96 13354.538 -13354.538
|
||||||
|
250 1787.3004 -2075.652 -2075.652 13316.541 -13316.541
|
||||||
|
260 1830.871 -2077.5427 -2077.5427 12617.353 -12617.353
|
||||||
|
270 1791.7089 -2074.006 -2074.006 13195.786 -13195.786
|
||||||
|
280 1849.0237 -2076.8667 -2076.8667 13418.75 -13418.75
|
||||||
|
290 1929.6949 -2081.3067 -2081.3067 14728.325 -14728.325
|
||||||
|
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
|
||||||
|
Loop time of 0.22818 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
|
||||||
|
317 1879.9418 -2213.2283 -2213.2283 9516.969 -9516.969
|
||||||
|
Loop time of 0.044373 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
|
||||||
|
310 1838.8029 -2078.0409 -2078.0409 14753.009 -14753.009
|
||||||
|
320 1789.8725 -2076.7713 -2076.7713 15560.98 -15560.98
|
||||||
|
330 1950.1614 -2086.0999 -2086.0999 13361.512 -13361.512
|
||||||
|
340 1759.3354 -2082.9137 -2082.9137 12750.26 -12750.26
|
||||||
|
350 1857.8525 -2086.2264 -2086.2264 13541.869 -13541.869
|
||||||
|
360 1873.6249 -2090.6161 -2090.6161 12790.402 -12790.402
|
||||||
|
370 1704.2028 -2083.8532 -2083.8532 12022.063 -12022.063
|
||||||
|
380 1824.0288 -2084.9296 -2084.9296 13078.149 -13078.149
|
||||||
|
390 1823.8695 -2086.0185 -2086.0185 12394.039 -12394.039
|
||||||
|
400 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443
|
||||||
|
Loop time of 0.228451 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443
|
||||||
|
310 1790.3054 -2084.4713 -2084.4713 11190.448 -11190.448
|
||||||
|
320 1732.854 -2080.2375 -2080.2375 11020.269 -11020.269
|
||||||
|
330 1679.9775 -2076.2292 -2076.2292 10476.6 -10476.6
|
||||||
|
340 1706.236 -2077.3108 -2077.3108 10973.286 -10973.286
|
||||||
|
350 1798.7321 -2082.6213 -2082.6213 12099.734 -12099.734
|
||||||
|
360 1827.8354 -2083.7164 -2083.7164 12269.553 -12269.553
|
||||||
|
370 1803.5781 -2081.3205 -2081.3205 11882.622 -11882.622
|
||||||
|
380 1831.5584 -2082.4022 -2082.4022 11868.591 -11868.591
|
||||||
|
390 1865.1115 -2083.8776 -2083.8776 12451.163 -12451.163
|
||||||
|
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
|
||||||
|
Loop time of 0.22865 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
|
||||||
|
421 1885.8707 -2213.3072 -2213.3072 9565.3643 -9565.3643
|
||||||
|
Loop time of 0.058778 on 1 procs for 21 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
|
||||||
|
410 1840.8997 -2081.0851 -2081.0851 13049.359 -13049.359
|
||||||
|
420 1860.5306 -2081.9195 -2081.9195 12866.668 -12866.668
|
||||||
|
430 1842.0725 -2080.3072 -2080.3072 11967.296 -11967.296
|
||||||
|
440 1778.5284 -2075.7716 -2075.7716 11672.911 -11672.911
|
||||||
|
450 1792.767 -2076.3662 -2076.3662 11362.562 -11362.562
|
||||||
|
460 1812.368 -2077.2861 -2077.2861 11982.449 -11982.449
|
||||||
|
470 1805.4534 -2076.4744 -2076.4744 11355.668 -11355.668
|
||||||
|
480 1771.7109 -2073.8789 -2073.8789 11574.724 -11574.724
|
||||||
|
490 1895.5684 -2081.6811 -2081.6811 10875.512 -10875.512
|
||||||
|
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
|
||||||
|
Loop time of 0.228616 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
|
||||||
|
519 1863.4356 -2213.2964 -2213.2964 9413.3063 -9413.3063
|
||||||
|
Loop time of 0.051645 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
|
||||||
|
510 1811.0452 -2075.5953 -2075.5953 12654.915 -12654.915
|
||||||
|
520 1939.3016 -2083.9091 -2083.9091 12699.136 -12699.136
|
||||||
|
530 1865.6263 -2079.0274 -2079.0274 13205.704 -13205.704
|
||||||
|
540 1840.8195 -2077.4842 -2077.4842 13607.888 -13607.888
|
||||||
|
550 1910.185 -2082.2276 -2082.2276 13164.337 -13164.337
|
||||||
|
560 1897.5018 -2081.7046 -2081.7046 12541.871 -12541.871
|
||||||
|
570 1805.2364 -2076.0408 -2076.0408 12518.288 -12518.288
|
||||||
|
580 1820.8895 -2077.5197 -2077.5197 12510.55 -12510.55
|
||||||
|
590 1880.7209 -2081.9748 -2081.9748 11279.988 -11279.988
|
||||||
|
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
|
||||||
|
Loop time of 0.229592 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
|
||||||
|
621 1774.2632 -2213.3211 -2213.3211 8802.4378 -8802.4378
|
||||||
|
Loop time of 0.0593848 on 1 procs for 21 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
|
||||||
|
610 1776.4519 -2076.2072 -2076.2072 11432.057 -11432.057
|
||||||
|
620 1866.4889 -2082.7151 -2082.7151 11939.587 -11939.587
|
||||||
|
630 1757.9348 -2076.135 -2076.135 12794.432 -12794.432
|
||||||
|
640 1821.0434 -2080.8738 -2080.8738 12398.818 -12398.818
|
||||||
|
650 1878.4228 -2085.2725 -2085.2725 13017.551 -13017.551
|
||||||
|
660 1874.4782 -2085.7432 -2085.7432 13297.304 -13297.304
|
||||||
|
670 1796.8744 -2081.4171 -2081.4171 12112.746 -12112.746
|
||||||
|
680 1789.2824 -2081.7003 -2081.7003 11627.391 -11627.391
|
||||||
|
690 1769.7646 -2081.1645 -2081.1645 12468.2 -12468.2
|
||||||
|
700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838
|
||||||
|
Loop time of 0.227894 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838
|
||||||
|
720 1781.4831 -2213.249 -2213.249 8849.8358 -8849.8358
|
||||||
|
Loop time of 0.0444601 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
700 1781.4831 -2088.3939 -2088.3939 12218.534 -12218.534
|
||||||
|
710 1724.4898 -2085.2684 -2085.2684 11903.569 -11903.569
|
||||||
|
720 1764.7152 -2088.4829 -2088.4829 11526.3 -11526.3
|
||||||
|
730 1724.9813 -2086.3524 -2086.3524 12129.067 -12129.067
|
||||||
|
740 1711.2186 -2085.8354 -2085.8354 12875.329 -12875.329
|
||||||
|
750 1774.7765 -2090.326 -2090.326 12385.579 -12385.579
|
||||||
|
760 1787.964 -2091.4692 -2091.4692 11889.535 -11889.535
|
||||||
|
770 1711.6992 -2086.6713 -2086.6713 12283.555 -12283.555
|
||||||
|
780 1717.7443 -2087.2139 -2087.2139 11537.044 -11537.044
|
||||||
|
790 1683.3367 -2084.9743 -2084.9743 10800.126 -10800.126
|
||||||
|
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
|
||||||
|
Loop time of 0.228734 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
|
||||||
|
819 1631.6415 -2213.3087 -2213.3087 7818.8075 -7818.8075
|
||||||
|
Loop time of 0.048811 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
|
||||||
|
810 1790.007 -2081.8313 -2081.8313 13202.119 -13202.119
|
||||||
|
820 1849.219 -2084.8387 -2084.8387 12576.218 -12576.218
|
||||||
|
830 1792.8687 -2084.1604 -2084.1604 11392.768 -11392.768
|
||||||
|
840 1731.9467 -2079.4445 -2079.4445 12892.679 -12892.679
|
||||||
|
850 1785.6213 -2078.2286 -2078.2286 13776.917 -13776.917
|
||||||
|
860 1831.1149 -2080.0094 -2080.0094 12904.24 -12904.24
|
||||||
|
870 1819.41 -2081.0253 -2081.0253 12547.946 -12547.946
|
||||||
|
880 1758.8325 -2078.0286 -2078.0286 12618.106 -12618.106
|
||||||
|
890 1763.5444 -2075.2871 -2075.2871 13398.793 -13398.793
|
||||||
|
900 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327
|
||||||
|
Loop time of 0.228458 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327
|
||||||
|
810 1851.8312 -2077.9782 -2077.9782 12015.32 -12015.32
|
||||||
|
820 1808.4808 -2074.7871 -2074.7871 11857.883 -11857.883
|
||||||
|
830 1828.2295 -2075.7871 -2075.7871 11715.86 -11715.86
|
||||||
|
840 1836.1989 -2076.03 -2076.03 12095.951 -12095.951
|
||||||
|
850 1806.7992 -2073.8356 -2073.8356 12485.462 -12485.462
|
||||||
|
860 1889.8731 -2079.0926 -2079.0926 12485.696 -12485.696
|
||||||
|
870 1879.6457 -2078.2828 -2078.2828 13039.623 -13039.623
|
||||||
|
880 1832.0939 -2075.1105 -2075.1105 12938.4 -12938.4
|
||||||
|
890 1875.4331 -2078.0004 -2078.0004 12216.702 -12216.702
|
||||||
|
900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748
|
||||||
|
Loop time of 0.230588 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748
|
||||||
|
919 1914.4276 -2213.3188 -2213.3188 9764.087 -9764.087
|
||||||
|
Loop time of 0.0494659 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
900 1914.4276 -2081.8053 -2081.8053 13963.686 -13963.686
|
||||||
|
910 1810.633 -2075.2099 -2075.2099 14043.827 -14043.827
|
||||||
|
920 1839.0572 -2077.3907 -2077.3907 13195.428 -13195.428
|
||||||
|
930 1875.3856 -2080.1678 -2080.1678 12550.917 -12550.917
|
||||||
|
940 1774.6978 -2073.9954 -2073.9954 12878.164 -12878.164
|
||||||
|
950 1739.4586 -2072.1025 -2072.1025 12381.741 -12381.741
|
||||||
|
960 1860.7393 -2080.5553 -2080.5553 11340.855 -11340.855
|
||||||
|
970 1675.5209 -2068.7733 -2068.7733 12264.795 -12264.795
|
||||||
|
980 1794.0159 -2076.9546 -2076.9546 12079.272 -12079.272
|
||||||
|
990 1965.1199 -2088.653 -2088.653 12866.959 -12866.959
|
||||||
|
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
||||||
|
Loop time of 0.230387 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
||||||
|
1016 1860.4796 -2213.2478 -2213.2478 9385.9786 -9385.9786
|
||||||
|
Loop time of 0.04182 on 1 procs for 16 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
||||||
|
1010 1725.5676 -2081.2141 -2081.2141 12659.195 -12659.195
|
||||||
|
1020 1776.6517 -2080.2782 -2080.2782 14283.292 -14283.292
|
||||||
|
1030 1892.8575 -2087.068 -2087.068 14207.132 -14207.132
|
||||||
|
1040 1779.8487 -2086.4423 -2086.4423 13177.279 -13177.279
|
||||||
|
1050 1827.1799 -2088.9648 -2088.9648 12860.512 -12860.512
|
||||||
|
1060 1788.3529 -2088.9653 -2088.9653 12121.719 -12121.719
|
||||||
|
1070 1710.9667 -2083.8206 -2083.8206 12445.746 -12445.746
|
||||||
|
1080 1828.553 -2086.433 -2086.433 12715.209 -12715.209
|
||||||
|
1090 1823.9802 -2088.7607 -2088.7607 12059.344 -12059.344
|
||||||
|
1100 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622
|
||||||
|
Loop time of 0.225763 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622
|
||||||
|
1010 1699.0134 -2083.5757 -2083.5757 11300.601 -11300.601
|
||||||
|
1020 1628.0232 -2079.447 -2079.447 11165.976 -11165.976
|
||||||
|
1030 1649.3552 -2081.1852 -2081.1852 11327.923 -11327.923
|
||||||
|
1040 1780.5559 -2090.032 -2090.032 11432.453 -11432.453
|
||||||
|
1050 1757.6796 -2088.6549 -2088.6549 11052.281 -11052.281
|
||||||
|
1060 1707.3484 -2085.4178 -2085.4178 11557.124 -11557.124
|
||||||
|
1070 1740.6914 -2087.5927 -2087.5927 12294.274 -12294.274
|
||||||
|
1080 1770.6598 -2089.4669 -2089.4669 12907.34 -12907.34
|
||||||
|
1090 1742.39 -2087.4355 -2087.4355 13144.749 -13144.749
|
||||||
|
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
||||||
|
Loop time of 0.229148 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
||||||
|
1116 1806.4889 -2213.2741 -2213.2741 9022.1362 -9022.1362
|
||||||
|
Loop time of 0.042588 on 1 procs for 16 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
||||||
|
1110 1759.3742 -2088.0631 -2088.0631 12373.16 -12373.16
|
||||||
|
1120 1741.0508 -2086.5288 -2086.5288 11902.565 -11902.565
|
||||||
|
1130 1752.2435 -2086.8177 -2086.8177 11844.496 -11844.496
|
||||||
|
1140 1786.7182 -2088.5202 -2088.5202 11401.503 -11401.503
|
||||||
|
1150 1760.1379 -2086.0667 -2086.0667 11634.293 -11634.293
|
||||||
|
1160 1737.621 -2083.7432 -2083.7432 12261.472 -12261.472
|
||||||
|
1170 1706.1721 -2080.6152 -2080.6152 11900.384 -11900.384
|
||||||
|
1180 1692.9524 -2078.4392 -2078.4392 11857.894 -11857.894
|
||||||
|
1190 1845.4734 -2086.9009 -2086.9009 12368.868 -12368.868
|
||||||
|
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
||||||
|
Loop time of 0.227931 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
||||||
|
1217 1931.9798 -2213.2743 -2213.2743 9876.9115 -9876.9115
|
||||||
|
Loop time of 0.0442169 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
||||||
|
1210 1844.6662 -2083.5459 -2083.5459 13676.012 -13676.012
|
||||||
|
1220 1823.5246 -2080.8506 -2080.8506 13754.811 -13754.811
|
||||||
|
1230 1855.1817 -2081.8069 -2081.8069 13072.56 -13072.56
|
||||||
|
1240 1817.3161 -2078.3873 -2078.3873 13440.344 -13440.344
|
||||||
|
1250 1846.7917 -2079.601 -2079.601 13176.331 -13176.331
|
||||||
|
1260 1879.5517 -2081.1956 -2081.1956 12521.935 -12521.935
|
||||||
|
1270 1856.8093 -2079.3203 -2079.3203 12606.391 -12606.391
|
||||||
|
1280 1802.8957 -2075.5089 -2075.5089 13433.639 -13433.639
|
||||||
|
1290 1858.5815 -2079.0007 -2079.0007 11938.06 -11938.06
|
||||||
|
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
||||||
|
Loop time of 0.230682 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
||||||
|
1320 1855.8203 -2213.31 -2213.31 9361.0005 -9361.0005
|
||||||
|
Loop time of 0.0519319 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
||||||
|
1310 1874.9965 -2079.9692 -2079.9692 11644.669 -11644.669
|
||||||
|
1320 1769.8025 -2073.0867 -2073.0867 11913.24 -11913.24
|
||||||
|
1330 1767.7322 -2072.9816 -2072.9816 11519.778 -11519.778
|
||||||
|
1340 1877.3892 -2080.2309 -2080.2309 11401.149 -11401.149
|
||||||
|
1350 1832.5468 -2077.3496 -2077.3496 11388.096 -11388.096
|
||||||
|
1360 1824.2863 -2076.9333 -2076.9333 13175.108 -13175.108
|
||||||
|
1370 1878.976 -2080.7152 -2080.7152 13742.012 -13742.012
|
||||||
|
1380 1853.0704 -2079.2587 -2079.2587 13419.479 -13419.479
|
||||||
|
1390 1879.4579 -2081.3358 -2081.3358 13342.696 -13342.696
|
||||||
|
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
||||||
|
Loop time of 0.228864 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
||||||
|
1418 1900.1245 -2213.3012 -2213.3012 9665.7068 -9665.7068
|
||||||
|
Loop time of 0.0449259 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
||||||
|
1410 1901.6666 -2083.8299 -2083.8299 13518.235 -13518.235
|
||||||
|
1420 1818.6697 -2079.0462 -2079.0462 13733.805 -13733.805
|
||||||
|
1430 1760.3629 -2075.8907 -2075.8907 13140.244 -13140.244
|
||||||
|
1440 1797.4632 -2078.982 -2078.982 11102.802 -11102.802
|
||||||
|
1450 1787.354 -2078.9476 -2078.9476 11338.448 -11338.448
|
||||||
|
1460 1762.8326 -2077.925 -2077.925 11770.958 -11770.958
|
||||||
|
1470 1798.49 -2080.8371 -2080.8371 11559.353 -11559.353
|
||||||
|
1480 1811.1557 -2082.2118 -2082.2118 13113.303 -13113.303
|
||||||
|
1490 1874.659 -2086.985 -2086.985 13079.855 -13079.855
|
||||||
|
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
||||||
|
Loop time of 0.230282 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
||||||
|
1519 1882.075 -2213.3023 -2213.3023 9541.1899 -9541.1899
|
||||||
|
Loop time of 0.0428538 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
||||||
|
1510 1847.5745 -2086.6473 -2086.6473 13865.395 -13865.395
|
||||||
|
1520 1776.4045 -2082.7466 -2082.7466 12604.819 -12604.819
|
||||||
|
1530 1744.8455 -2081.3864 -2081.3864 11823.185 -11823.185
|
||||||
|
1540 1769.32 -2083.6389 -2083.6389 10753.254 -10753.254
|
||||||
|
1550 1767.1256 -2084.0617 -2084.0617 10187.637 -10187.637
|
||||||
|
1560 1736.4738 -2082.5362 -2082.5362 11049.891 -11049.891
|
||||||
|
1570 1700.4926 -2080.5399 -2080.5399 12042.247 -12042.247
|
||||||
|
1580 1696.0678 -2080.4908 -2080.4908 11552.055 -11552.055
|
||||||
|
1590 1720.0071 -2082.1654 -2082.1654 11110.307 -11110.307
|
||||||
|
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
||||||
|
Loop time of 0.229181 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
||||||
|
1617 1810.361 -2213.2909 -2213.2909 9047.1326 -9047.1326
|
||||||
|
Loop time of 0.0454371 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
||||||
|
1610 1738.2296 -2084.0656 -2084.0656 11367.025 -11367.025
|
||||||
|
1620 1732.2548 -2079.551 -2079.551 11352.482 -11352.482
|
||||||
|
1630 1823.6067 -2081.0447 -2081.0447 11759.019 -11759.019
|
||||||
|
1640 1747.0418 -2077.4773 -2077.4773 11967.929 -11967.929
|
||||||
|
1650 1811.7099 -2078.1627 -2078.1627 11353.138 -11353.138
|
||||||
|
1660 1706.9977 -2071.9188 -2071.9188 10638.169 -10638.169
|
||||||
|
1670 1829.7223 -2073.7338 -2073.7338 11869.478 -11869.478
|
||||||
|
1680 1811.4357 -2074.3495 -2074.3495 12307.737 -12307.737
|
||||||
|
1690 1714.1408 -2068.5122 -2068.5122 13422.716 -13422.716
|
||||||
|
1700 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805
|
||||||
|
Loop time of 0.226494 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805
|
||||||
|
1610 1960.8575 -2078.866 -2078.866 12934.864 -12934.864
|
||||||
|
1620 1923.6166 -2076.54 -2076.54 14112.707 -14112.707
|
||||||
|
1630 1944.7555 -2078.2457 -2078.2457 13865.325 -13865.325
|
||||||
|
1640 1902.2989 -2075.9002 -2075.9002 13297.512 -13297.512
|
||||||
|
1650 1849.5907 -2072.9273 -2072.9273 13933.385 -13933.385
|
||||||
|
1660 1926.326 -2078.5135 -2078.5135 13981.854 -13981.854
|
||||||
|
1670 1920.9614 -2078.7358 -2078.7358 13767.146 -13767.146
|
||||||
|
1680 1850.6527 -2074.6766 -2074.6766 13812.372 -13812.372
|
||||||
|
1690 1863.9535 -2076.0517 -2076.0517 12782.004 -12782.004
|
||||||
|
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
||||||
|
Loop time of 0.228946 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
||||||
|
1716 1893.9231 -2213.2837 -2213.2837 9620.0072 -9620.0072
|
||||||
|
Loop time of 0.0387161 on 1 procs for 16 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
||||||
|
1710 1875.7299 -2077.7377 -2077.7377 13345.116 -13345.116
|
||||||
|
1720 1898.0515 -2079.6613 -2079.6613 14132.452 -14132.452
|
||||||
|
1730 1882.8777 -2079.146 -2079.146 13699.059 -13699.059
|
||||||
|
1740 1816.9287 -2075.2717 -2075.2717 13073.965 -13073.965
|
||||||
|
1750 1862.4091 -2078.7296 -2078.7296 12789.163 -12789.163
|
||||||
|
1760 1893.0397 -2081.2522 -2081.2522 13312.699 -13312.699
|
||||||
|
1770 1834.7444 -2077.9575 -2077.9575 14033.233 -14033.233
|
||||||
|
1780 1864.6391 -2080.5104 -2080.5104 13228.094 -13228.094
|
||||||
|
1790 1854.6185 -2080.4852 -2080.4852 12156.34 -12156.34
|
||||||
|
1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453
|
||||||
|
Loop time of 0.228757 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453
|
||||||
|
1817 1783.2906 -2213.2924 -2213.2924 8858.239 -8858.239
|
||||||
|
Loop time of 0.0428009 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1800 1783.2906 -2076.1141 -2076.1141 12468.46 -12468.46
|
||||||
|
1810 1845.4581 -2080.8627 -2080.8627 12506.58 -12506.58
|
||||||
|
1820 1801.3296 -2078.6098 -2078.6098 13055.572 -13055.572
|
||||||
|
1830 1777.9523 -2077.7188 -2077.7188 12729.867 -12729.867
|
||||||
|
1840 1758.541 -2077.0154 -2077.0154 12518.443 -12518.443
|
||||||
|
1850 1828.6136 -2082.1861 -2082.1861 11837.329 -11837.329
|
||||||
|
1860 1826.6839 -2082.6205 -2082.6205 12848.747 -12848.747
|
||||||
|
1870 1848.9771 -2084.6985 -2084.6985 14273.245 -14273.245
|
||||||
|
1880 1859.0854 -2086.037 -2086.037 13956.23 -13956.23
|
||||||
|
1890 1826.3509 -2084.6002 -2084.6002 13737.356 -13737.356
|
||||||
|
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
||||||
|
Loop time of 0.228033 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
||||||
|
1921 1856.0966 -2213.3256 -2213.3256 9364.6843 -9364.6843
|
||||||
|
Loop time of 0.0563731 on 1 procs for 21 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
||||||
|
1910 1732.1651 -2081.2025 -2081.2025 13648.771 -13648.771
|
||||||
|
1920 1791.3554 -2081.3056 -2081.3056 13652.014 -13652.014
|
||||||
|
1930 1824.4855 -2083.5698 -2083.5698 13761.469 -13761.469
|
||||||
|
1940 1789.0389 -2083.4838 -2083.4838 12938.14 -12938.14
|
||||||
|
1950 1754.5722 -2081.062 -2081.062 13678.133 -13678.133
|
||||||
|
1960 1790.0373 -2080.9357 -2080.9357 13972.404 -13972.404
|
||||||
|
1970 1815.9084 -2082.4892 -2082.4892 13423.516 -13423.516
|
||||||
|
1980 1741.0456 -2079.056 -2079.056 13024.446 -13024.446
|
||||||
|
1990 1845.2042 -2082.4853 -2082.4853 12369.149 -12369.149
|
||||||
|
2000 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669
|
||||||
|
Loop time of 0.228263 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669
|
||||||
|
1910 1859.235 -2087.1634 -2087.1634 12382.624 -12382.624
|
||||||
|
1920 1859.3456 -2087.6091 -2087.6091 12482.545 -12482.545
|
||||||
|
1930 1748.0548 -2080.7392 -2080.7392 13217.457 -13217.457
|
||||||
|
1940 1876.5822 -2089.6972 -2089.6972 12827.369 -12827.369
|
||||||
|
1950 1858.9549 -2089.1237 -2089.1237 12267.563 -12267.563
|
||||||
|
1960 1661.6597 -2076.6976 -2076.6976 13069.247 -13069.247
|
||||||
|
1970 1739.6756 -2082.3166 -2082.3166 13000.655 -13000.655
|
||||||
|
1980 1831.8527 -2088.8393 -2088.8393 11823.386 -11823.386
|
||||||
|
1990 1661.818 -2078.0492 -2078.0492 12159.308 -12159.308
|
||||||
|
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
|
||||||
|
Loop time of 0.230409 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
|
||||||
|
2019 1700.7919 -2213.3012 -2213.3012 8294.8879 -8294.8879
|
||||||
|
Loop time of 0.0511601 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
|
||||||
|
2010 1861.3608 -2091.7401 -2091.7401 11627.567 -11627.567
|
||||||
|
2020 1723.5921 -2082.9109 -2082.9109 11679.426 -11679.426
|
||||||
|
2030 1715.155 -2082.5582 -2082.5582 12295.003 -12295.003
|
||||||
|
2040 1850.4844 -2091.6449 -2091.6449 12563.959 -12563.959
|
||||||
|
2050 1761.29 -2085.9529 -2085.9529 13011.92 -13011.92
|
||||||
|
2060 1706.9101 -2082.541 -2082.541 13421.673 -13421.673
|
||||||
|
2070 1819.5707 -2090.0959 -2090.0959 12744.935 -12744.935
|
||||||
|
2080 1798.901 -2088.8739 -2088.8739 12477.746 -12477.746
|
||||||
|
2090 1722.8968 -2084.0198 -2084.0198 12266.395 -12266.395
|
||||||
|
2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983
|
||||||
|
Loop time of 0.228013 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983
|
||||||
|
2118 1780.5329 -2213.3048 -2213.3048 8843.7542 -8843.7542
|
||||||
|
Loop time of 0.0483091 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708
|
||||||
|
Loop time of 7.17718 on 1 procs for 18 steps with 511 atoms
|
||||||
|
|
||||||
|
PRD stats:
|
||||||
|
Dephase time (%) = 1.3562 (18.896)
|
||||||
|
Dynamics time (%) = 4.58155 (63.835)
|
||||||
|
Quench time (%) = 0.945275 (13.1706)
|
||||||
|
Other time (%) = 0.0760477 (1.05958)
|
||||||
|
|
||||||
|
Nlocal: 511 ave 511 max 511 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1017 ave 1017 max 1017 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 13354 ave 13354 max 13354 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13354
|
||||||
|
Ave neighs/atom = 26.1331
|
||||||
|
Neighbor list builds = 98
|
||||||
|
Dangerous builds = 0
|
||||||
631
examples/prd/log.prd.3.18Feb13.linux.4
Normal file
631
examples/prd/log.prd.3.18Feb13.linux.4
Normal file
@ -0,0 +1,631 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
Processor partition = 3
|
||||||
|
# Parallel replica dynamics model for a single vacancy in bulk Si
|
||||||
|
# events occur when a neighboring atom diffuses to the vacant site
|
||||||
|
# run this on multiple partitions as
|
||||||
|
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
||||||
|
|
||||||
|
#log none
|
||||||
|
|
||||||
|
units metal
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
atom_modify map array
|
||||||
|
boundary p p p
|
||||||
|
atom_modify sort 0 0.0
|
||||||
|
|
||||||
|
# temperature
|
||||||
|
|
||||||
|
variable t equal 1800.0
|
||||||
|
|
||||||
|
# coordination number cutoff
|
||||||
|
|
||||||
|
variable r equal 2.835
|
||||||
|
|
||||||
|
# minimization parameters
|
||||||
|
|
||||||
|
variable etol equal 1.0e-5
|
||||||
|
variable ftol equal 1.0e-5
|
||||||
|
variable maxiter equal 100
|
||||||
|
variable maxeval equal 100
|
||||||
|
variable dmax equal 1.0e-1
|
||||||
|
|
||||||
|
# diamond unit cell
|
||||||
|
|
||||||
|
variable a equal 5.431
|
||||||
|
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||||
|
lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
||||||
|
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
||||||
|
|
||||||
|
region myreg block 0 4 0 4 0 4
|
||||||
|
create_box 1 myreg
|
||||||
|
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
create_atoms 1 region myreg
|
||||||
|
Created 512 atoms
|
||||||
|
|
||||||
|
mass 1 28.06
|
||||||
|
|
||||||
|
group Si type 1
|
||||||
|
512 atoms in group Si
|
||||||
|
|
||||||
|
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
||||||
|
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
||||||
|
|
||||||
|
# make a vacancy
|
||||||
|
|
||||||
|
group del id 300
|
||||||
|
1 atoms in group del
|
||||||
|
delete_atoms group del
|
||||||
|
Deleted 1 atoms, new total = 511
|
||||||
|
|
||||||
|
pair_style sw
|
||||||
|
pair_coeff * * Si.sw Si
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
|
||||||
|
fix 1 all nvt temp $t $t 0.1
|
||||||
|
fix 1 all nvt temp 1800 $t 0.1
|
||||||
|
fix 1 all nvt temp 1800 1800 0.1
|
||||||
|
|
||||||
|
timestep 1.0e-3
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify every 1 delay 10 check yes
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.0318 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
||||||
|
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
||||||
|
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
||||||
|
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
||||||
|
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
||||||
|
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
||||||
|
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
||||||
|
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
||||||
|
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
||||||
|
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
||||||
|
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
||||||
|
Loop time of 0.199962 on 1 procs for 100 steps with 511 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.195804 (97.9207)
|
||||||
|
Neigh time (%) = 0.00138426 (0.692261)
|
||||||
|
Comm time (%) = 0.000849485 (0.424824)
|
||||||
|
Outpt time (%) = 6.74725e-05 (0.0337427)
|
||||||
|
Other time (%) = 0.00185657 (0.92846)
|
||||||
|
|
||||||
|
Nlocal: 511 ave 511 max 511 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1017 ave 1017 max 1017 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 13996 ave 13996 max 13996 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13996
|
||||||
|
Ave neighs/atom = 27.3894
|
||||||
|
Neighbor list builds = 2
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# only output atoms near vacancy
|
||||||
|
|
||||||
|
compute coord all coord/atom $r
|
||||||
|
compute coord all coord/atom 2.8349999999999999645
|
||||||
|
|
||||||
|
#dump events all custom 1 dump.prd id type x y z
|
||||||
|
#dump_modify events thresh c_coord != 4
|
||||||
|
|
||||||
|
compute patom all pe/atom
|
||||||
|
compute pe all reduce sum c_patom
|
||||||
|
compute satom all stress/atom
|
||||||
|
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||||
|
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||||
|
|
||||||
|
thermo_style custom step temp pe c_pe press v_press
|
||||||
|
|
||||||
|
compute 1 all event/displace 0.5
|
||||||
|
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
|
||||||
|
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
|
||||||
|
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
|
||||||
|
Memory usage per processor = 3.74842 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
||||||
|
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
|
||||||
|
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
|
||||||
|
Loop time of 0.0556021 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
||||||
|
110 1495.0763 -2129.2427 -2129.2427 17292.034 -17292.034
|
||||||
|
120 1695.6936 -2119.9568 -2119.9568 19395.276 -19395.276
|
||||||
|
130 1720.2165 -2112.5918 -2112.5918 19379.647 -19379.647
|
||||||
|
140 1792.9012 -2110.2027 -2110.2027 20162.681 -20162.681
|
||||||
|
150 1826.4633 -2110.1906 -2110.1906 19821.473 -19821.473
|
||||||
|
160 1707.1346 -2102.4592 -2102.4592 19283.638 -19283.638
|
||||||
|
170 1889.7308 -2106.7875 -2106.7875 19121.04 -19121.04
|
||||||
|
180 1726.1399 -2100.5051 -2100.5051 17912.961 -17912.961
|
||||||
|
190 1725.2909 -2094.183 -2094.183 17836.706 -17836.706
|
||||||
|
200 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
|
||||||
|
Loop time of 0.219582 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
100 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
|
||||||
|
110 1749.1865 -2088.09 -2088.09 17886.987 -17886.987
|
||||||
|
120 1730.091 -2085.5138 -2085.5138 16298.238 -16298.238
|
||||||
|
130 1725.5695 -2083.8602 -2083.8602 14810.515 -14810.515
|
||||||
|
140 1742.8337 -2083.604 -2083.604 14304.4 -14304.4
|
||||||
|
150 1755.1691 -2082.9974 -2082.9974 14289.749 -14289.749
|
||||||
|
160 1730.1652 -2079.9294 -2079.9294 14796.483 -14796.483
|
||||||
|
170 1746.47 -2079.5667 -2079.5667 14891.286 -14891.286
|
||||||
|
180 1867.6791 -2086.0994 -2086.0994 15143.089 -15143.089
|
||||||
|
190 1826.3577 -2081.9693 -2081.9693 14842.324 -14842.324
|
||||||
|
200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
|
||||||
|
Loop time of 0.228683 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
|
||||||
|
218 1890.4086 -2213.3051 -2213.3051 9595.2117 -9595.2117
|
||||||
|
Loop time of 0.0460262 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
200 1890.4086 -2083.245 -2083.245 15721.201 -15721.201
|
||||||
|
210 1895.0321 -2082.3794 -2082.3794 16182.652 -16182.652
|
||||||
|
220 1967.6529 -2086.173 -2086.173 15532.872 -15532.872
|
||||||
|
230 1820.3126 -2075.6591 -2075.6591 15093.435 -15093.435
|
||||||
|
240 1713.4056 -2067.9324 -2067.9324 14623.702 -14623.702
|
||||||
|
250 1806.5325 -2073.3192 -2073.3192 13241.861 -13241.861
|
||||||
|
260 1838.2185 -2074.62 -2074.62 12793.039 -12793.039
|
||||||
|
270 1796.1907 -2071.1002 -2071.1002 13382.202 -13382.202
|
||||||
|
280 1855.3253 -2074.2821 -2074.2821 14014.125 -14014.125
|
||||||
|
290 1915.1832 -2077.5543 -2077.5543 15817.805 -15817.805
|
||||||
|
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
|
||||||
|
Loop time of 0.233072 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
|
||||||
|
320 1943.8007 -2213.3262 -2213.3262 9968.2615 -9968.2615
|
||||||
|
Loop time of 0.0541098 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
|
||||||
|
310 1830.358 -2077.8168 -2077.8168 14980.856 -14980.856
|
||||||
|
320 1816.8748 -2078.525 -2078.525 14548.875 -14548.875
|
||||||
|
330 1812.5384 -2078.949 -2078.949 13614.012 -13614.012
|
||||||
|
340 1854.3003 -2082.1223 -2082.1223 13185.902 -13185.902
|
||||||
|
350 1853.1764 -2085.2567 -2085.2567 12110.408 -12110.408
|
||||||
|
360 1853.1119 -2088.4344 -2088.4344 12224.055 -12224.055
|
||||||
|
370 1837.6042 -2090.6376 -2090.6376 11312.576 -11312.576
|
||||||
|
380 1790.0042 -2089.7364 -2089.7364 11726.39 -11726.39
|
||||||
|
390 1704.071 -2083.1405 -2083.1405 11697.254 -11697.254
|
||||||
|
400 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
|
||||||
|
Loop time of 0.226976 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
300 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
|
||||||
|
310 1818.7058 -2083.7777 -2083.7777 13364.201 -13364.201
|
||||||
|
320 1784.6932 -2081.2738 -2081.2738 13319.356 -13319.356
|
||||||
|
330 1781.3136 -2080.7661 -2080.7661 12726.586 -12726.586
|
||||||
|
340 1850.504 -2085.0411 -2085.0411 12804.72 -12804.72
|
||||||
|
350 1806.9896 -2081.9086 -2081.9086 12799.418 -12799.418
|
||||||
|
360 1797.0754 -2081.008 -2081.008 12932.182 -12932.182
|
||||||
|
370 1939.3485 -2090.1815 -2090.1815 12022.081 -12022.081
|
||||||
|
380 1833.459 -2083.0989 -2083.0989 12722.114 -12722.114
|
||||||
|
390 1767.2468 -2078.7079 -2078.7079 12994.83 -12994.83
|
||||||
|
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
|
||||||
|
Loop time of 0.227942 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
|
||||||
|
418 1840.9497 -2213.3059 -2213.3059 9257.8757 -9257.8757
|
||||||
|
Loop time of 0.046737 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
|
||||||
|
410 1825.8375 -2082.5217 -2082.5217 12012.844 -12012.844
|
||||||
|
420 1723.3215 -2075.7602 -2075.7602 11394.557 -11394.557
|
||||||
|
430 1764.1446 -2078.4055 -2078.4055 9429.6621 -9429.6621
|
||||||
|
440 1722.8256 -2075.5423 -2075.5423 10622.932 -10622.932
|
||||||
|
450 1746.9424 -2076.92 -2076.92 11529.679 -11529.679
|
||||||
|
460 1837.7686 -2082.6258 -2082.6258 12192.008 -12192.008
|
||||||
|
470 1853.9148 -2083.4249 -2083.4249 13244.632 -13244.632
|
||||||
|
480 1853.6885 -2083.2159 -2083.2159 14116.299 -14116.299
|
||||||
|
490 1915.2224 -2087.1642 -2087.1642 14632.565 -14632.565
|
||||||
|
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
|
||||||
|
Loop time of 0.226231 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
|
||||||
|
519 1936.7625 -2213.3032 -2213.3032 9913.4596 -9913.4596
|
||||||
|
Loop time of 0.0458939 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
|
||||||
|
510 1834.5516 -2082.0916 -2082.0916 13945.662 -13945.662
|
||||||
|
520 1805.8538 -2080.48 -2080.48 11915.304 -11915.304
|
||||||
|
530 1719.5829 -2075.0416 -2075.0416 10641.83 -10641.83
|
||||||
|
540 1700.9425 -2073.9843 -2073.9843 10638.084 -10638.084
|
||||||
|
550 1721.0296 -2075.3479 -2075.3479 10855.732 -10855.732
|
||||||
|
560 1792.256 -2080.0028 -2080.0028 10718.277 -10718.277
|
||||||
|
570 1816.469 -2081.5215 -2081.5215 12281.721 -12281.721
|
||||||
|
580 1898.1645 -2086.8779 -2086.8779 13891.519 -13891.519
|
||||||
|
590 1909.9896 -2087.7381 -2087.7381 15407.945 -15407.945
|
||||||
|
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
|
||||||
|
Loop time of 0.228947 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
|
||||||
|
620 1905.9376 -2213.3226 -2213.3226 9705.2581 -9705.2581
|
||||||
|
Loop time of 0.0514681 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
|
||||||
|
610 1898.495 -2087.6161 -2087.6161 13863.644 -13863.644
|
||||||
|
620 1873.699 -2086.5202 -2086.5202 11778.817 -11778.817
|
||||||
|
630 1744.3676 -2078.5837 -2078.5837 11019.865 -11019.865
|
||||||
|
640 1681.2181 -2074.9263 -2074.9263 9815.9404 -9815.9404
|
||||||
|
650 1707.9678 -2077.065 -2077.065 10236.708 -10236.708
|
||||||
|
660 1719.4888 -2078.0855 -2078.0855 10716.295 -10716.295
|
||||||
|
670 1694.7476 -2076.6002 -2076.6002 10237.649 -10237.649
|
||||||
|
680 1773.8128 -2081.8591 -2081.8591 12034.22 -12034.22
|
||||||
|
690 1832.6905 -2085.7381 -2085.7381 12268.403 -12268.403
|
||||||
|
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
|
||||||
|
Loop time of 0.227463 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
|
||||||
|
718 1872.2418 -2213.2732 -2213.2732 9469.3455 -9469.3455
|
||||||
|
Loop time of 0.0468318 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
|
||||||
|
710 1856.1726 -2087.4734 -2087.4734 12587.6 -12587.6
|
||||||
|
720 1809.0844 -2084.5719 -2084.5719 11962.825 -11962.825
|
||||||
|
730 1813.7498 -2085.1228 -2085.1228 12275.918 -12275.918
|
||||||
|
740 1778.4404 -2083.0339 -2083.0339 12609.945 -12609.945
|
||||||
|
750 1793.7621 -2084.2846 -2084.2846 12022.021 -12022.021
|
||||||
|
760 1756.218 -2082.0146 -2082.0146 11970.105 -11970.105
|
||||||
|
770 1788.1399 -2084.3038 -2084.3038 11486.204 -11486.204
|
||||||
|
780 1752.5386 -2082.1061 -2082.1061 11773.768 -11773.768
|
||||||
|
790 1737.5719 -2081.2139 -2081.2139 12812.397 -12812.397
|
||||||
|
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
|
||||||
|
Loop time of 0.229003 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
|
||||||
|
817 1760.5292 -2213.2818 -2213.2818 8701.2542 -8701.2542
|
||||||
|
Loop time of 0.0445819 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
|
||||||
|
810 1824.7855 -2084.3929 -2084.3929 13668.719 -13668.719
|
||||||
|
820 1712.4425 -2078.6074 -2078.6074 12847.66 -12847.66
|
||||||
|
830 1875.2236 -2083.5586 -2083.5586 12721.192 -12721.192
|
||||||
|
840 1802.2145 -2083.7392 -2083.7392 11989.282 -11989.282
|
||||||
|
850 1820.2177 -2085.1324 -2085.1324 11057.193 -11057.193
|
||||||
|
860 1730.3595 -2080.5914 -2080.5914 11507.405 -11507.405
|
||||||
|
870 1809.9784 -2081.2823 -2081.2823 12298.894 -12298.894
|
||||||
|
880 1803.9222 -2081.5723 -2081.5723 11947.359 -11947.359
|
||||||
|
890 1757.0085 -2078.7491 -2078.7491 12561.76 -12561.76
|
||||||
|
900 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
|
||||||
|
Loop time of 0.229334 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
800 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
|
||||||
|
810 1806.5101 -2079.1895 -2079.1895 11903.119 -11903.119
|
||||||
|
820 1785.2438 -2077.8038 -2077.8038 11702.485 -11702.485
|
||||||
|
830 1781.1685 -2077.5303 -2077.5303 12703.961 -12703.961
|
||||||
|
840 1863.47 -2082.9537 -2082.9537 13361.794 -13361.794
|
||||||
|
850 1879.7765 -2084.0849 -2084.0849 14480.503 -14480.503
|
||||||
|
860 1906.2551 -2086.0185 -2086.0185 14752.263 -14752.263
|
||||||
|
870 1882.1344 -2084.7545 -2084.7545 15091.996 -15091.996
|
||||||
|
880 1868.6595 -2084.3355 -2084.3355 14227.917 -14227.917
|
||||||
|
890 1806.8883 -2080.8098 -2080.8098 13418.625 -13418.625
|
||||||
|
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
||||||
|
Loop time of 0.228557 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
||||||
|
917 1813.034 -2213.2328 -2213.2328 9058.7627 -9058.7627
|
||||||
|
Loop time of 0.0433311 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
||||||
|
910 1790.47 -2080.925 -2080.925 13187.347 -13187.347
|
||||||
|
920 1773.8688 -2080.4392 -2080.4392 12634.894 -12634.894
|
||||||
|
930 1785.9855 -2081.8252 -2081.8252 12561.505 -12561.505
|
||||||
|
940 1801.3588 -2083.4277 -2083.4277 12028.691 -12028.691
|
||||||
|
950 1778.6138 -2082.521 -2082.521 12646.355 -12646.355
|
||||||
|
960 1764.4699 -2082.1518 -2082.1518 11945.626 -11945.626
|
||||||
|
970 1778.2914 -2083.5962 -2083.5962 11676.59 -11676.59
|
||||||
|
980 1763.0077 -2083.0977 -2083.0977 12675.07 -12675.07
|
||||||
|
990 1724.8156 -2081.0275 -2081.0275 12706.385 -12706.385
|
||||||
|
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
||||||
|
Loop time of 0.228717 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
||||||
|
1019 1789.1021 -2213.3142 -2213.3142 8903.9364 -8903.9364
|
||||||
|
Loop time of 0.0541492 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
||||||
|
1010 1803.5662 -2086.2788 -2086.2788 12296.832 -12296.832
|
||||||
|
1020 1721.4631 -2081.4632 -2081.4632 12617.022 -12617.022
|
||||||
|
1030 1901.5059 -2088.5616 -2088.5616 13322.949 -13322.949
|
||||||
|
1040 1790.4919 -2088.3943 -2088.3943 11842.661 -11842.661
|
||||||
|
1050 1728.9375 -2084.1491 -2084.1491 11186.843 -11186.843
|
||||||
|
1060 1822.9805 -2086.1115 -2086.1115 11654.623 -11654.623
|
||||||
|
1070 1793.5987 -2086.1655 -2086.1655 11565.879 -11565.879
|
||||||
|
1080 1774.9684 -2085.0099 -2085.0099 11788.082 -11788.082
|
||||||
|
1090 1875.45 -2090.5357 -2090.5357 12023.082 -12023.082
|
||||||
|
1100 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
|
||||||
|
Loop time of 0.228125 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1000 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
|
||||||
|
1010 1751.5551 -2088.5144 -2088.5144 11418.611 -11418.611
|
||||||
|
1020 1783.4529 -2091.1906 -2091.1906 11869.563 -11869.563
|
||||||
|
1030 1724.468 -2087.853 -2087.853 11660.095 -11660.095
|
||||||
|
1040 1700.0952 -2086.721 -2086.721 10696.55 -10696.55
|
||||||
|
1050 1760.1423 -2091.0982 -2091.0982 9178.1354 -9178.1354
|
||||||
|
1060 1644.0734 -2083.7826 -2083.7826 9093.1125 -9093.1125
|
||||||
|
1070 1613.8056 -2081.9631 -2081.9631 9591.8493 -9591.8493
|
||||||
|
1080 1709.8502 -2088.2878 -2088.2878 9538.5577 -9538.5577
|
||||||
|
1090 1676.8021 -2085.9346 -2085.9346 10766.925 -10766.925
|
||||||
|
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
||||||
|
Loop time of 0.227946 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
||||||
|
1117 1718.403 -2213.2587 -2213.2587 8409.3544 -8409.3544
|
||||||
|
Loop time of 0.045167 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
||||||
|
1110 1765.1951 -2090.924 -2090.924 10989.261 -10989.261
|
||||||
|
1120 1739.4922 -2088.58 -2088.58 11689.558 -11689.558
|
||||||
|
1130 1727.0447 -2086.942 -2086.942 12283.035 -12283.035
|
||||||
|
1140 1785.7915 -2089.784 -2089.784 11818.431 -11818.431
|
||||||
|
1150 1809.8869 -2090.1546 -2090.1546 10879.76 -10879.76
|
||||||
|
1160 1744.4121 -2084.5197 -2084.5197 11286.034 -11286.034
|
||||||
|
1170 1757.7394 -2084.0004 -2084.0004 11548.282 -11548.282
|
||||||
|
1180 1821.8601 -2086.7401 -2086.7401 11282.746 -11282.746
|
||||||
|
1190 1801.9718 -2084.0004 -2084.0004 11879.914 -11879.914
|
||||||
|
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
||||||
|
Loop time of 0.228988 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
||||||
|
1220 1778.413 -2213.2935 -2213.2935 8826.8778 -8826.8778
|
||||||
|
Loop time of 0.056355 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
||||||
|
1210 1779.9735 -2080.1523 -2080.1523 11767.914 -11767.914
|
||||||
|
1220 1761.523 -2077.9508 -2077.9508 12102.479 -12102.479
|
||||||
|
1230 1799.751 -2079.6111 -2079.6111 11976.738 -11976.738
|
||||||
|
1240 1852.8341 -2082.3812 -2082.3812 12122.449 -12122.449
|
||||||
|
1250 1835.3624 -2080.6598 -2080.6598 12594.439 -12594.439
|
||||||
|
1260 1822.3142 -2079.3754 -2079.3754 12980.571 -12980.571
|
||||||
|
1270 1824.7898 -2079.2048 -2079.2048 13133.515 -13133.515
|
||||||
|
1280 1835.3097 -2079.6291 -2079.6291 13141.016 -13141.016
|
||||||
|
1290 1918.3152 -2084.9315 -2084.9315 12831.552 -12831.552
|
||||||
|
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
||||||
|
Loop time of 0.229217 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
||||||
|
1320 1872.0268 -2213.3016 -2213.3016 9471.4837 -9471.4837
|
||||||
|
Loop time of 0.0549281 on 1 procs for 20 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
||||||
|
1310 1842.2091 -2079.9447 -2079.9447 11930.547 -11930.547
|
||||||
|
1320 1839.1324 -2079.8702 -2079.8702 11520.211 -11520.211
|
||||||
|
1330 1781.5944 -2076.2294 -2076.2294 12517.772 -12517.772
|
||||||
|
1340 1808.2791 -2078.1377 -2078.1377 12331.797 -12331.797
|
||||||
|
1350 1825.5011 -2079.4214 -2079.4214 12959.817 -12959.817
|
||||||
|
1360 1805.1617 -2078.2612 -2078.2612 12283.097 -12283.097
|
||||||
|
1370 1794.2198 -2077.7174 -2077.7174 11854.379 -11854.379
|
||||||
|
1380 1856.0315 -2081.9959 -2081.9959 12222.656 -12222.656
|
||||||
|
1390 1830.6929 -2080.5837 -2080.5837 12676.219 -12676.219
|
||||||
|
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
|
||||||
|
Loop time of 0.229278 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
|
||||||
|
1419 1787.3453 -2213.3099 -2213.3099 8888.2838 -8888.2838
|
||||||
|
Loop time of 0.0524161 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1400 1787.3453 -2083.1407 -2083.1407 12644.184 -12644.184
|
||||||
|
1410 1858.6264 -2088.1699 -2088.1699 13665.536 -13665.536
|
||||||
|
1420 1836.7078 -2087.1342 -2087.1342 13718.627 -13718.627
|
||||||
|
1430 1761.5946 -2082.6238 -2082.6238 13729.715 -13729.715
|
||||||
|
1440 1825.9335 -2087.3258 -2087.3258 13009.414 -13009.414
|
||||||
|
1450 1817.7629 -2087.2906 -2087.2906 12876.965 -12876.965
|
||||||
|
1460 1773.2189 -2084.9022 -2084.9022 12124.77 -12124.77
|
||||||
|
1470 1742.8153 -2083.4385 -2083.4385 11686.602 -11686.602
|
||||||
|
1480 1741.4145 -2083.843 -2083.843 11494.225 -11494.225
|
||||||
|
1490 1765.3668 -2085.8995 -2085.8995 11215.781 -11215.781
|
||||||
|
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
|
||||||
|
Loop time of 0.228275 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
|
||||||
|
1517 1760.2197 -2213.245 -2213.245 8696.1847 -8696.1847
|
||||||
|
Loop time of 0.0442488 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1500 1760.2197 -2088.1491 -2088.1491 12985.172 -12985.172
|
||||||
|
1510 1927.1878 -2099.7308 -2099.7308 12023.236 -12023.236
|
||||||
|
1520 1616.4053 -2079.8776 -2079.8776 12507.037 -12507.037
|
||||||
|
1530 1598.2599 -2079.1598 -2079.1598 11597.301 -11597.301
|
||||||
|
1540 1792.8199 -2092.3519 -2092.3519 10302.629 -10302.629
|
||||||
|
1550 1633.2272 -2082.1258 -2082.1258 11028.733 -11028.733
|
||||||
|
1560 1596.4787 -2079.8411 -2079.8411 11401.206 -11401.206
|
||||||
|
1570 1803.3749 -2093.4571 -2093.4571 11211.847 -11211.847
|
||||||
|
1580 1632.0154 -2081.9939 -2081.9939 13381.635 -13381.635
|
||||||
|
1590 1718.3971 -2087.372 -2087.372 14772.258 -14772.258
|
||||||
|
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
||||||
|
Loop time of 0.229118 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
||||||
|
1618 2048.734 -2213.2799 -2213.2799 10685.447 -10685.447
|
||||||
|
Loop time of 0.03898 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
||||||
|
1610 1699.675 -2080.9037 -2080.9037 11840.386 -11840.386
|
||||||
|
1620 1817.4828 -2081.4111 -2081.4111 13490.885 -13490.885
|
||||||
|
1630 1813.0686 -2081.5266 -2081.5266 13881.909 -13881.909
|
||||||
|
1640 1779.9893 -2079.3276 -2079.3276 13857.386 -13857.386
|
||||||
|
1650 1937.4396 -2087.3853 -2087.3853 13788.514 -13788.514
|
||||||
|
1660 1762.8309 -2083.9296 -2083.9296 12151.903 -12151.903
|
||||||
|
1670 1791.277 -2082.2407 -2082.2407 12210.144 -12210.144
|
||||||
|
1680 1803.435 -2081.2765 -2081.2765 12398.317 -12398.317
|
||||||
|
1690 1802.7286 -2080.2585 -2080.2585 12311.1 -12311.1
|
||||||
|
1700 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
|
||||||
|
Loop time of 0.229152 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1600 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
|
||||||
|
1610 1818.7567 -2079.2051 -2079.2051 12961.247 -12961.247
|
||||||
|
1620 1853.2617 -2080.4774 -2080.4774 13334.998 -13334.998
|
||||||
|
1630 1845.6923 -2079.1003 -2079.1003 14024.126 -14024.126
|
||||||
|
1640 1842.4692 -2078.142 -2078.142 13972.69 -13972.69
|
||||||
|
1650 1932.9485 -2083.4976 -2083.4976 13927.397 -13927.397
|
||||||
|
1660 1891.8513 -2080.3519 -2080.3519 14382.688 -14382.688
|
||||||
|
1670 1871.3356 -2078.7396 -2078.7396 15250.018 -15250.018
|
||||||
|
1680 1889.0458 -2079.7669 -2079.7669 14923.552 -14923.552
|
||||||
|
1690 1896.2267 -2080.2296 -2080.2296 13037.903 -13037.903
|
||||||
|
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
||||||
|
Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
||||||
|
1716 1836.5539 -2213.2588 -2213.2588 9221.7377 -9221.7377
|
||||||
|
Loop time of 0.042166 on 1 procs for 16 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
||||||
|
1710 1859.5138 -2078.0746 -2078.0746 12410.243 -12410.243
|
||||||
|
1720 1819.1932 -2075.6335 -2075.6335 12724.601 -12724.601
|
||||||
|
1730 1813.3698 -2075.501 -2075.501 12702.894 -12702.894
|
||||||
|
1740 1840.4368 -2077.5556 -2077.5556 13145.533 -13145.533
|
||||||
|
1750 1872.195 -2079.983 -2079.983 13220.848 -13220.848
|
||||||
|
1760 1847.9633 -2078.804 -2078.804 13870.064 -13870.064
|
||||||
|
1770 1887.8505 -2081.9384 -2081.9384 15041.963 -15041.963
|
||||||
|
1780 1967.1648 -2087.8474 -2087.8474 14594.014 -14594.014
|
||||||
|
1790 1866.7002 -2082.0986 -2082.0986 13615.248 -13615.248
|
||||||
|
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
||||||
|
Loop time of 0.229012 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
||||||
|
1819 1761.77 -2213.2705 -2213.2705 8712.9668 -8712.9668
|
||||||
|
Loop time of 0.042516 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
||||||
|
1810 1703.4947 -2073.1063 -2073.1063 12008.391 -12008.391
|
||||||
|
1820 1780.1034 -2078.8985 -2078.8985 11424.159 -11424.159
|
||||||
|
1830 1792.3191 -2080.4109 -2080.4109 11527.375 -11527.375
|
||||||
|
1840 1740.7982 -2077.6542 -2077.6542 13041.565 -13041.565
|
||||||
|
1850 1860.8658 -2086.1706 -2086.1706 14356.817 -14356.817
|
||||||
|
1860 1942.1014 -2092.2204 -2092.2204 14527.618 -14527.618
|
||||||
|
1870 1830.8975 -2085.683 -2085.683 15024.292 -15024.292
|
||||||
|
1880 1809.0262 -2085.0269 -2085.0269 14356.631 -14356.631
|
||||||
|
1890 1832.6706 -2087.3315 -2087.3315 13353.932 -13353.932
|
||||||
|
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
||||||
|
Loop time of 0.228083 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
||||||
|
1917 1791.352 -2213.2561 -2213.2561 8912.2973 -8912.2973
|
||||||
|
Loop time of 0.044138 on 1 procs for 17 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
||||||
|
1910 1839.8996 -2088.5949 -2088.5949 13946.912 -13946.912
|
||||||
|
1920 1728.8047 -2084.4404 -2084.4404 13398.47 -13398.47
|
||||||
|
1930 1844.6379 -2087.8523 -2087.8523 12606.037 -12606.037
|
||||||
|
1940 1750.4698 -2084.9552 -2084.9552 12830.245 -12830.245
|
||||||
|
1950 1777.4189 -2083.7326 -2083.7326 12890.868 -12890.868
|
||||||
|
1960 1757.0139 -2081.0743 -2081.0743 12928.49 -12928.49
|
||||||
|
1970 1815.4975 -2082.2189 -2082.2189 12590.606 -12590.606
|
||||||
|
1980 1820.5692 -2083.6914 -2083.6914 11259.175 -11259.175
|
||||||
|
1990 1760.8482 -2081.178 -2081.178 12204.966 -12204.966
|
||||||
|
2000 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
|
||||||
|
Loop time of 0.226744 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
1900 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
|
||||||
|
1910 1835.8382 -2083.7475 -2083.7475 13543.202 -13543.202
|
||||||
|
1920 1838.6207 -2084.1142 -2084.1142 13995.434 -13995.434
|
||||||
|
1930 1844.8228 -2084.7395 -2084.7395 14254.28 -14254.28
|
||||||
|
1940 1809.1821 -2082.6216 -2082.6216 14113.256 -14113.256
|
||||||
|
1950 1866.6498 -2086.6639 -2086.6639 13152.916 -13152.916
|
||||||
|
1960 1854.176 -2086.1617 -2086.1617 11993.967 -11993.967
|
||||||
|
1970 1710.438 -2077.0061 -2077.0061 12356.799 -12356.799
|
||||||
|
1980 1713.8796 -2077.4442 -2077.4442 12066.558 -12066.558
|
||||||
|
1990 1830.1984 -2085.2536 -2085.2536 11224.423 -11224.423
|
||||||
|
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
|
||||||
|
Loop time of 0.228773 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
|
||||||
|
2018 1745.1241 -2213.2723 -2213.2723 8595.2359 -8595.2359
|
||||||
|
Loop time of 0.047271 on 1 procs for 18 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
|
||||||
|
2010 1764.5303 -2081.1092 -2081.1092 12533.707 -12533.707
|
||||||
|
2020 1803.9081 -2083.7299 -2083.7299 12751.448 -12751.448
|
||||||
|
2030 1839.3617 -2086.0949 -2086.0949 12814.216 -12814.216
|
||||||
|
2040 1868.2548 -2088.0926 -2088.0926 13020.533 -13020.533
|
||||||
|
2050 1793.5586 -2083.3252 -2083.3252 13251.553 -13251.553
|
||||||
|
2060 1775.5342 -2082.3028 -2082.3028 12783.678 -12783.678
|
||||||
|
2070 1851.6766 -2087.482 -2087.482 12508.389 -12508.389
|
||||||
|
2080 1855.9094 -2087.9994 -2087.9994 12382.735 -12382.735
|
||||||
|
2090 1728.9486 -2079.9079 -2079.9079 12119.774 -12119.774
|
||||||
|
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
|
||||||
|
Loop time of 0.225841 on 1 procs for 100 steps with 511 atoms
|
||||||
|
Memory usage per processor = 4.28247 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
|
||||||
|
2119 1750.5079 -2213.2837 -2213.2837 8634.903 -8634.903
|
||||||
|
Loop time of 0.0530138 on 1 procs for 19 steps with 511 atoms
|
||||||
|
Memory usage per processor = 3.59583 Mbytes
|
||||||
|
Step Temp PotEng pe Press press
|
||||||
|
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
|
||||||
|
Loop time of 7.17719 on 1 procs for 19 steps with 511 atoms
|
||||||
|
|
||||||
|
PRD stats:
|
||||||
|
Dephase time (%) = 1.35991 (18.9477)
|
||||||
|
Dynamics time (%) = 4.57289 (63.7142)
|
||||||
|
Quench time (%) = 0.954329 (13.2967)
|
||||||
|
Other time (%) = 0.0748234 (1.04252)
|
||||||
|
|
||||||
|
Nlocal: 511 ave 511 max 511 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1017 ave 1017 max 1017 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 13354 ave 13354 max 13354 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 13354
|
||||||
|
Ave neighs/atom = 26.1331
|
||||||
|
Neighbor list builds = 98
|
||||||
|
Dangerous builds = 0
|
||||||
81
examples/reax/log.reax.rdx.18Feb13.linux.1
Normal file
81
examples/reax/log.reax.rdx.18Feb13.linux.1
Normal file
@ -0,0 +1,81 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# ReaxFF potential for RDX system
|
||||||
|
|
||||||
|
units real
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.rdx
|
||||||
|
orthogonal box = (35 35 35) to (48 48 48)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
21 atoms
|
||||||
|
|
||||||
|
# reax args: hbcut hbnewflag tripflag precision
|
||||||
|
|
||||||
|
pair_style reax 6.0 1 1 1.0e-6
|
||||||
|
pair_coeff * * ffield.reax 1 2 3 4
|
||||||
|
|
||||||
|
compute reax all pair reax
|
||||||
|
|
||||||
|
variable eb equal c_reax[1]
|
||||||
|
variable ea equal c_reax[2]
|
||||||
|
variable elp equal c_reax[3]
|
||||||
|
variable emol equal c_reax[4]
|
||||||
|
variable ev equal c_reax[5]
|
||||||
|
variable epen equal c_reax[6]
|
||||||
|
variable ecoa equal c_reax[7]
|
||||||
|
variable ehb equal c_reax[8]
|
||||||
|
variable et equal c_reax[9]
|
||||||
|
variable eco equal c_reax[10]
|
||||||
|
variable ew equal c_reax[11]
|
||||||
|
variable ep equal c_reax[12]
|
||||||
|
variable efi equal c_reax[13]
|
||||||
|
variable eqeq equal c_reax[14]
|
||||||
|
|
||||||
|
neighbor 2.5 bin
|
||||||
|
neigh_modify every 10 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||||
|
|
||||||
|
timestep 1.0
|
||||||
|
|
||||||
|
#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.21677 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||||||
|
0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.8843
|
||||||
|
10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17724 0 107.5115
|
||||||
|
20 516.83079 -1941.677 -1910.8655 -12525.411 -2801.8626 7.4107972 0.073134187 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574159
|
||||||
|
30 467.2641 -1940.978 -1913.1215 -35957.488 -2755.021 -6.9179958 0.049322445 0 78.853174 0.13604392 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.861769
|
||||||
|
40 647.45542 -1951.1994 -1912.6006 -5883.714 -2798.3556 17.33481 0.15102863 0 63.235118 0.18070929 -54.59896 0 17.325008 -12.052278 883.01668 -164.21335 0 96.777423
|
||||||
|
50 716.38085 -1949.4707 -1906.7628 5473.2048 -2800.931 9.2056931 0.1541327 0 85.37148 3.2986104 -78.253597 0 34.86177 -8.5531232 882.01439 -193.8522 0 117.21316
|
||||||
|
60 1175.2706 -1975.961 -1905.8958 -1939.4802 -2726.5818 -11.651983 0.24296785 0 48.320653 7.1799711 -75.363637 0 16.520124 -4.8869434 844.75415 -194.23296 0 119.73842
|
||||||
|
70 1156.7 -1975.3463 -1906.3882 24628.243 -2880.5226 25.652536 0.26894314 0 83.724875 7.1049199 -68.70095 0 24.750741 -8.6338272 911.20093 -183.41949 0 113.22771
|
||||||
|
80 840.23792 -1955.4773 -1905.3855 -17731.433 -2755.7299 -8.0168345 0.13867988 0 86.147409 2.2387302 -76.945849 0 23.595809 -7.2609612 853.63488 -167.88294 0 94.603642
|
||||||
|
90 365.79009 -1926.4058 -1904.5988 898.4147 -2842.1833 47.368255 0.23109012 0 92.288131 0.38031335 -61.361504 0 18.476365 -12.255471 900.24235 -186.48053 0 116.88854
|
||||||
|
100 801.32068 -1953.4184 -1905.6467 -2417.7238 -2802.725 4.6677502 0.18046561 0 76.730118 5.4177141 -77.102576 0 24.997222 -7.7554226 898.67346 -196.89124 0 120.38907
|
||||||
|
Loop time of 0.419315 on 1 procs for 100 steps with 21 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.417611 (99.5936)
|
||||||
|
Neigh time (%) = 0.000760555 (0.18138)
|
||||||
|
Comm time (%) = 0.000501871 (0.119688)
|
||||||
|
Outpt time (%) = 0.000254154 (0.0606118)
|
||||||
|
Other time (%) = 0.000187635 (0.0447481)
|
||||||
|
|
||||||
|
Nlocal: 21 ave 21 max 21 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 546 ave 546 max 546 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 1106 ave 1106 max 1106 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1106
|
||||||
|
Ave neighs/atom = 52.6667
|
||||||
|
Neighbor list builds = 10
|
||||||
|
Dangerous builds = 0
|
||||||
81
examples/reax/log.reax.rdx.18Feb13.linux.4
Normal file
81
examples/reax/log.reax.rdx.18Feb13.linux.4
Normal file
@ -0,0 +1,81 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# ReaxFF potential for RDX system
|
||||||
|
|
||||||
|
units real
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.rdx
|
||||||
|
orthogonal box = (35 35 35) to (48 48 48)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
21 atoms
|
||||||
|
|
||||||
|
# reax args: hbcut hbnewflag tripflag precision
|
||||||
|
|
||||||
|
pair_style reax 6.0 1 1 1.0e-6
|
||||||
|
pair_coeff * * ffield.reax 1 2 3 4
|
||||||
|
|
||||||
|
compute reax all pair reax
|
||||||
|
|
||||||
|
variable eb equal c_reax[1]
|
||||||
|
variable ea equal c_reax[2]
|
||||||
|
variable elp equal c_reax[3]
|
||||||
|
variable emol equal c_reax[4]
|
||||||
|
variable ev equal c_reax[5]
|
||||||
|
variable epen equal c_reax[6]
|
||||||
|
variable ecoa equal c_reax[7]
|
||||||
|
variable ehb equal c_reax[8]
|
||||||
|
variable et equal c_reax[9]
|
||||||
|
variable eco equal c_reax[10]
|
||||||
|
variable ew equal c_reax[11]
|
||||||
|
variable ep equal c_reax[12]
|
||||||
|
variable efi equal c_reax[13]
|
||||||
|
variable eqeq equal c_reax[14]
|
||||||
|
|
||||||
|
neighbor 2.5 bin
|
||||||
|
neigh_modify every 10 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||||
|
|
||||||
|
timestep 1.0
|
||||||
|
|
||||||
|
#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.43839 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||||||
|
0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.88429
|
||||||
|
10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.51149
|
||||||
|
20 516.8308 -1941.677 -1910.8655 -12525.411 -2801.8626 7.4107974 0.073134189 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574158
|
||||||
|
30 467.26409 -1940.978 -1913.1215 -35957.487 -2755.021 -6.9179961 0.049322431 0 78.853175 0.13604389 -51.653632 0 19.862872 -9.7098575 853.79334 -151.232 0 80.861771
|
||||||
|
40 647.45569 -1951.1994 -1912.6005 -5883.7069 -2798.3557 17.334815 0.15102853 0 63.235128 0.18070898 -54.598942 0 17.325005 -12.052278 883.01681 -164.21333 0 96.77741
|
||||||
|
50 716.38166 -1949.473 -1906.765 5473.1746 -2800.931 9.205706 0.15413271 0 85.371465 3.2986143 -78.253598 0 34.861779 -8.5531229 882.0144 -193.85134 0 117.21005
|
||||||
|
60 1175.2704 -1975.9608 -1905.8956 -1939.4947 -2726.5814 -11.65205 0.24296778 0 48.320632 7.1799754 -75.363634 0 16.520121 -4.8869383 844.75394 -194.2328 0 119.73838
|
||||||
|
70 1156.7034 -1975.3496 -1906.3913 24628.204 -2880.5226 25.652517 0.26894307 0 83.724905 7.1048781 -68.700983 0 24.750747 -8.6338357 911.20075 -183.40571 0 113.21084
|
||||||
|
80 840.23678 -1955.4782 -1905.3864 -17731.413 -2755.7299 -8.0168177 0.13867967 0 86.147442 2.2387235 -76.945834 0 23.595799 -7.2609676 853.63482 -167.88302 0 94.602852
|
||||||
|
90 365.78801 -1926.4068 -1904.5999 898.3745 -2842.1832 47.368114 0.23109 0 92.288102 0.38031195 -61.361481 0 18.476353 -12.25546 900.24227 -186.48059 0 116.88762
|
||||||
|
100 801.3241 -1953.4184 -1905.6465 -2417.969 -2802.7245 4.667552 0.18046595 0 76.729919 5.4177255 -77.102568 0 24.997105 -7.7553985 898.67327 -196.8912 0 120.38931
|
||||||
|
Loop time of 2.72973 on 4 procs for 100 steps with 21 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.78805 (65.5027)
|
||||||
|
Neigh time (%) = 0.000213504 (0.00782141)
|
||||||
|
Comm time (%) = 0.940931 (34.4697)
|
||||||
|
Outpt time (%) = 0.000394046 (0.0144353)
|
||||||
|
Other time (%) = 0.000147998 (0.00542171)
|
||||||
|
|
||||||
|
Nlocal: 5.25 ave 15 max 0 min
|
||||||
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||||
|
Nghost: 355.5 ave 432 max 282 min
|
||||||
|
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||||
|
Neighs: 301.25 ave 827 max 0 min
|
||||||
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 1205
|
||||||
|
Ave neighs/atom = 57.381
|
||||||
|
Neighbor list builds = 10
|
||||||
|
Dangerous builds = 0
|
||||||
77
examples/reax/log.reax.tatb.18Feb13.linux.1
Normal file
77
examples/reax/log.reax.tatb.18Feb13.linux.1
Normal file
@ -0,0 +1,77 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# ReaxFF potential for TATB system
|
||||||
|
|
||||||
|
units real
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.tatb
|
||||||
|
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
384 atoms
|
||||||
|
|
||||||
|
# reax args: hbcut hbnewflag tripflag precision
|
||||||
|
pair_style reax 6.0 1 1 1.0e-6
|
||||||
|
pair_coeff * * ffield.reax 1 2 3 4
|
||||||
|
|
||||||
|
compute reax all pair reax
|
||||||
|
|
||||||
|
variable eb equal c_reax[1]
|
||||||
|
variable ea equal c_reax[2]
|
||||||
|
variable elp equal c_reax[3]
|
||||||
|
variable emol equal c_reax[4]
|
||||||
|
variable ev equal c_reax[5]
|
||||||
|
variable epen equal c_reax[6]
|
||||||
|
variable ecoa equal c_reax[7]
|
||||||
|
variable ehb equal c_reax[8]
|
||||||
|
variable et equal c_reax[9]
|
||||||
|
variable eco equal c_reax[10]
|
||||||
|
variable ew equal c_reax[11]
|
||||||
|
variable ep equal c_reax[12]
|
||||||
|
variable efi equal c_reax[13]
|
||||||
|
variable eqeq equal c_reax[14]
|
||||||
|
|
||||||
|
neighbor 2.5 bin
|
||||||
|
neigh_modify delay 0 every 5 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
thermo 5
|
||||||
|
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||||
|
|
||||||
|
timestep 0.0625
|
||||||
|
|
||||||
|
#dump 1 all custom 100 dump.reax.tatb id type q x y z
|
||||||
|
|
||||||
|
#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||||
|
|
||||||
|
run 25
|
||||||
|
Memory usage per processor = 6.71069 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||||||
|
0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231
|
||||||
|
5 0.63682726 -44767.817 -44767.09 8391.1654 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3993 0 6388.8594
|
||||||
|
10 2.4306905 -44769.41 -44766.635 11717.27 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.0893 0 6381.8126
|
||||||
|
15 5.0590385 -44772.631 -44766.856 17125.213 -61103.34 489.2801 4.7214008 0 1566.4744 20.590604 -268.28964 -1566.5961 252.97781 -654.93836 18835.335 -8719.2621 0 6370.4157
|
||||||
|
20 8.0678464 -44775.934 -44766.723 24620.53 -61088.791 490.4235 4.7193467 0 1565.5541 20.415031 -260.38514 -1574.1001 253.39804 -654.26838 18815.312 -8703.4032 0 6355.1922
|
||||||
|
25 10.975525 -44777.233 -44764.703 34381.132 -61068.889 490.53155 4.7164093 0 1566.5715 20.169755 -251.23112 -1582.8552 253.88696 -653.46042 18790.855 -8683.8775 0 6336.3489
|
||||||
|
Loop time of 5.81471 on 1 procs for 25 steps with 384 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 5.76028 (99.0638)
|
||||||
|
Neigh time (%) = 0.050385 (0.866509)
|
||||||
|
Comm time (%) = 0.0024991 (0.042979)
|
||||||
|
Outpt time (%) = 0.00028801 (0.00495312)
|
||||||
|
Other time (%) = 0.00126314 (0.0217232)
|
||||||
|
|
||||||
|
Nlocal: 384 ave 384 max 384 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 7559 ave 7559 max 7559 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 286828 ave 286828 max 286828 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 286828
|
||||||
|
Ave neighs/atom = 746.948
|
||||||
|
Neighbor list builds = 5
|
||||||
|
Dangerous builds = 0
|
||||||
77
examples/reax/log.reax.tatb.18Feb13.linux.4
Normal file
77
examples/reax/log.reax.tatb.18Feb13.linux.4
Normal file
@ -0,0 +1,77 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# ReaxFF potential for TATB system
|
||||||
|
|
||||||
|
units real
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.tatb
|
||||||
|
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
384 atoms
|
||||||
|
|
||||||
|
# reax args: hbcut hbnewflag tripflag precision
|
||||||
|
pair_style reax 6.0 1 1 1.0e-6
|
||||||
|
pair_coeff * * ffield.reax 1 2 3 4
|
||||||
|
|
||||||
|
compute reax all pair reax
|
||||||
|
|
||||||
|
variable eb equal c_reax[1]
|
||||||
|
variable ea equal c_reax[2]
|
||||||
|
variable elp equal c_reax[3]
|
||||||
|
variable emol equal c_reax[4]
|
||||||
|
variable ev equal c_reax[5]
|
||||||
|
variable epen equal c_reax[6]
|
||||||
|
variable ecoa equal c_reax[7]
|
||||||
|
variable ehb equal c_reax[8]
|
||||||
|
variable et equal c_reax[9]
|
||||||
|
variable eco equal c_reax[10]
|
||||||
|
variable ew equal c_reax[11]
|
||||||
|
variable ep equal c_reax[12]
|
||||||
|
variable efi equal c_reax[13]
|
||||||
|
variable eqeq equal c_reax[14]
|
||||||
|
|
||||||
|
neighbor 2.5 bin
|
||||||
|
neigh_modify delay 0 every 5 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
thermo 5
|
||||||
|
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||||
|
|
||||||
|
timestep 0.0625
|
||||||
|
|
||||||
|
#dump 1 all custom 100 dump.reax.tatb id type q x y z
|
||||||
|
|
||||||
|
#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||||
|
|
||||||
|
run 25
|
||||||
|
Memory usage per processor = 3.32017 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||||||
|
0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.023
|
||||||
|
5 0.63682726 -44767.816 -44767.089 8391.165 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3995 0 6388.8607
|
||||||
|
10 2.4306932 -44769.412 -44766.637 11717.214 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.1085 0 6381.8302
|
||||||
|
15 5.0590454 -44772.631 -44766.856 17124.962 -61103.34 489.28008 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3321 0 6370.4856
|
||||||
|
20 8.0678552 -44775.923 -44766.712 24620.829 -61088.791 490.42348 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39805 -654.26837 18815.312 -8703.3072 0 6355.1072
|
||||||
|
25 10.975535 -44777.231 -44764.7 34381.277 -61068.889 490.53152 4.7164093 0 1566.5715 20.169755 -251.2311 -1582.8552 253.88697 -653.46042 18790.855 -8683.8355 0 6336.3093
|
||||||
|
Loop time of 2.52987 on 4 procs for 25 steps with 384 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 2.46087 (97.2726)
|
||||||
|
Neigh time (%) = 0.0108202 (0.427696)
|
||||||
|
Comm time (%) = 0.0567853 (2.2446)
|
||||||
|
Outpt time (%) = 0.000581682 (0.0229926)
|
||||||
|
Other time (%) = 0.000812888 (0.0321317)
|
||||||
|
|
||||||
|
Nlocal: 96 ave 96 max 96 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 5118 ave 5118 max 5118 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 79754 ave 79754 max 79754 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 319016
|
||||||
|
Ave neighs/atom = 830.771
|
||||||
|
Neighbor list builds = 5
|
||||||
|
Dangerous builds = 0
|
||||||
81
examples/reax/log.reaxc.rdx.18Feb13.linux.1
Normal file
81
examples/reax/log.reaxc.rdx.18Feb13.linux.1
Normal file
@ -0,0 +1,81 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# ReaxFF potential for RDX system
|
||||||
|
# this run is equivalent to reax/in.reax.rdx
|
||||||
|
|
||||||
|
units real
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.rdx
|
||||||
|
orthogonal box = (35 35 35) to (48 48 48)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
21 atoms
|
||||||
|
|
||||||
|
pair_style reax/c control.reax_c.rdx
|
||||||
|
pair_coeff * * ffield.reax 1 2 3 4
|
||||||
|
|
||||||
|
compute reax all pair reax/c
|
||||||
|
|
||||||
|
variable eb equal c_reax[1]
|
||||||
|
variable ea equal c_reax[2]
|
||||||
|
variable elp equal c_reax[3]
|
||||||
|
variable emol equal c_reax[4]
|
||||||
|
variable ev equal c_reax[5]
|
||||||
|
variable epen equal c_reax[6]
|
||||||
|
variable ecoa equal c_reax[7]
|
||||||
|
variable ehb equal c_reax[8]
|
||||||
|
variable et equal c_reax[9]
|
||||||
|
variable eco equal c_reax[10]
|
||||||
|
variable ew equal c_reax[11]
|
||||||
|
variable ep equal c_reax[12]
|
||||||
|
variable efi equal c_reax[13]
|
||||||
|
variable eqeq equal c_reax[14]
|
||||||
|
|
||||||
|
neighbor 2.5 bin
|
||||||
|
neigh_modify every 10 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||||
|
|
||||||
|
timestep 1.0
|
||||||
|
|
||||||
|
#dump 1 all atom 10 dump.reaxc.rdx
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 3.52479 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||||||
|
0 0 -1884.3081 -1884.3081 27186.179 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79962 0 168.88427
|
||||||
|
10 1288.6115 -1989.6644 -1912.8422 -19456.351 -2734.6769 -15.607219 0.20177961 0 54.629555 3.1252294 -77.7067 0 14.933901 -5.8108541 843.92074 -180.43321 0 107.75935
|
||||||
|
20 538.95844 -1942.7037 -1910.5731 -10725.667 -2803.7395 7.907833 0.077926684 0 81.610046 0.22951933 -57.557103 0 30.331203 -10.178049 878.99015 -159.69268 0 89.316919
|
||||||
|
30 463.09509 -1933.5765 -1905.9685 -33255.505 -2749.8591 -8.0154611 0.027628698 0 81.627409 0.11972389 -50.262271 0 20.820317 -9.6327034 851.88721 -149.49498 0 79.20571
|
||||||
|
40 885.49513 -1958.9125 -1906.1227 -4814.654 -2795.644 9.1506168 0.13747487 0 70.948047 0.24360542 -57.862691 0 19.076512 -11.141212 873.73895 -159.99391 0 92.434069
|
||||||
|
50 861.16162 -1954.4602 -1903.121 -1896.7715 -2784.845 3.8269557 0.15793308 0 79.851627 3.349211 -78.066131 0 32.628923 -7.9565308 872.81849 -190.98571 0 114.76
|
||||||
|
60 1167.7833 -1971.8435 -1902.2247 -3482.8295 -2705.864 -17.121533 0.22749088 0 44.507695 7.8560068 -74.789008 0 16.256504 -4.6046686 835.83079 -188.33691 0 114.19415
|
||||||
|
70 1439.9922 -1989.3026 -1903.4557 23845.829 -2890.7894 31.958655 0.26671714 0 85.758299 3.1804114 -71.002957 0 24.357196 -10.311281 905.86803 -175.38497 0 106.7967
|
||||||
|
80 502.39806 -1930.7551 -1900.804 -20356.294 -2703.8118 -18.66249 0.11286116 0 99.803602 2.0329432 -76.171314 0 19.236971 -6.2786743 826.47466 -166.0314 0 92.539547
|
||||||
|
90 749.08048 -1946.9839 -1902.3266 17798.53 -2863.7581 42.068713 0.24338045 0 96.181555 0.96183463 -69.955449 0 24.615403 -11.582762 903.68851 -190.13823 0 120.69122
|
||||||
|
100 1109.6933 -1968.5879 -1902.4322 -4490.3588 -2755.8988 -7.1225497 0.21757669 0 61.806016 7.0826283 -75.645461 0 20.115364 -6.2372642 863.56468 -198.56954 0 122.09943
|
||||||
|
Loop time of 0.264553 on 1 procs for 100 steps with 21 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.245092 (92.6439)
|
||||||
|
Neigh time (%) = 0.00887609 (3.35512)
|
||||||
|
Comm time (%) = 0.00054431 (0.205747)
|
||||||
|
Outpt time (%) = 0.000228405 (0.0863362)
|
||||||
|
Other time (%) = 0.00981188 (3.70885)
|
||||||
|
|
||||||
|
Nlocal: 21 ave 21 max 21 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 546 ave 546 max 546 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 1096 ave 1096 max 1096 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 1096
|
||||||
|
Ave neighs/atom = 52.1905
|
||||||
|
Neighbor list builds = 10
|
||||||
|
Dangerous builds = 0
|
||||||
81
examples/reax/log.reaxc.rdx.18Feb13.linux.4
Normal file
81
examples/reax/log.reaxc.rdx.18Feb13.linux.4
Normal file
@ -0,0 +1,81 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# ReaxFF potential for RDX system
|
||||||
|
# this run is equivalent to reax/in.reax.rdx
|
||||||
|
|
||||||
|
units real
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.rdx
|
||||||
|
orthogonal box = (35 35 35) to (48 48 48)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
21 atoms
|
||||||
|
|
||||||
|
pair_style reax/c control.reax_c.rdx
|
||||||
|
pair_coeff * * ffield.reax 1 2 3 4
|
||||||
|
|
||||||
|
compute reax all pair reax/c
|
||||||
|
|
||||||
|
variable eb equal c_reax[1]
|
||||||
|
variable ea equal c_reax[2]
|
||||||
|
variable elp equal c_reax[3]
|
||||||
|
variable emol equal c_reax[4]
|
||||||
|
variable ev equal c_reax[5]
|
||||||
|
variable epen equal c_reax[6]
|
||||||
|
variable ecoa equal c_reax[7]
|
||||||
|
variable ehb equal c_reax[8]
|
||||||
|
variable et equal c_reax[9]
|
||||||
|
variable eco equal c_reax[10]
|
||||||
|
variable ew equal c_reax[11]
|
||||||
|
variable ep equal c_reax[12]
|
||||||
|
variable efi equal c_reax[13]
|
||||||
|
variable eqeq equal c_reax[14]
|
||||||
|
|
||||||
|
neighbor 2.5 bin
|
||||||
|
neigh_modify every 10 delay 0 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||||
|
|
||||||
|
thermo 10
|
||||||
|
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||||
|
|
||||||
|
timestep 1.0
|
||||||
|
|
||||||
|
#dump 1 all atom 10 dump.reaxc.rdx
|
||||||
|
|
||||||
|
#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 3.59594 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||||||
|
0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79953 0 168.88418
|
||||||
|
10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.60722 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108542 843.92073 -180.43321 0 107.75934
|
||||||
|
20 538.95822 -1942.7037 -1910.5731 -10725.635 -2803.7394 7.9078291 0.077926697 0 81.610051 0.22951943 -57.557107 0 30.331207 -10.178049 878.9901 -159.68963 0 89.313877
|
||||||
|
30 463.09523 -1933.5765 -1905.9685 -33255.535 -2749.859 -8.0154756 0.027628846 0 81.627404 0.11972406 -50.262287 0 20.820307 -9.6327017 851.88715 -149.49499 0 79.205722
|
||||||
|
40 885.49345 -1958.9125 -1906.1228 -4814.6579 -2795.6439 9.1506373 0.1374749 0 70.948017 0.24360495 -57.862671 0 19.076505 -11.141215 873.73891 -159.99392 0 92.434084
|
||||||
|
50 861.16061 -1954.4602 -1903.1211 -1896.7508 -2784.8451 3.8270211 0.15793303 0 79.851614 3.3492088 -78.06613 0 32.628946 -7.9565395 872.81855 -190.98572 0 114.76
|
||||||
|
60 1167.7828 -1971.8434 -1902.2247 -3482.8488 -2705.8638 -17.121551 0.227491 0 44.507677 7.8559987 -74.789014 0 16.256493 -4.6046659 835.83066 -188.33693 0 114.19417
|
||||||
|
70 1439.9917 -1989.3026 -1903.4558 23846.315 -2890.7893 31.958613 0.26671709 0 85.75826 3.1804345 -71.002976 0 24.357232 -10.311269 905.86798 -175.385 0 106.79673
|
||||||
|
80 502.39502 -1930.755 -1900.8041 -20356.14 -2703.813 -18.662112 0.11286018 0 99.803696 2.0329323 -76.171277 0 19.237208 -6.2787216 826.47527 -166.03126 0 92.539416
|
||||||
|
90 749.07195 -1946.9842 -1902.3273 17798.308 -2863.7576 42.068592 0.24338053 0 96.18133 0.9618479 -69.955394 0 24.615347 -11.58276 903.68813 -190.13817 0 120.69115
|
||||||
|
100 1109.687 -1968.5881 -1902.4328 -4490.0888 -2755.9001 -7.1221876 0.21757676 0 61.805736 7.082699 -75.645404 0 20.115587 -6.2372974 863.56536 -198.56966 0 122.09956
|
||||||
|
Loop time of 0.236897 on 4 procs for 100 steps with 21 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.172669 (72.8878)
|
||||||
|
Neigh time (%) = 0.00515354 (2.17543)
|
||||||
|
Comm time (%) = 0.00553721 (2.33739)
|
||||||
|
Outpt time (%) = 0.000409842 (0.173004)
|
||||||
|
Other time (%) = 0.0531276 (22.4264)
|
||||||
|
|
||||||
|
Nlocal: 5.25 ave 15 max 0 min
|
||||||
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||||
|
Nghost: 355.5 ave 432 max 282 min
|
||||||
|
Histogram: 1 0 0 0 1 1 0 0 0 1
|
||||||
|
Neighs: 298.75 ave 822 max 0 min
|
||||||
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 1195
|
||||||
|
Ave neighs/atom = 56.9048
|
||||||
|
Neighbor list builds = 10
|
||||||
|
Dangerous builds = 0
|
||||||
79
examples/reax/log.reaxc.tatb.18Feb13.linux.1
Normal file
79
examples/reax/log.reaxc.tatb.18Feb13.linux.1
Normal file
@ -0,0 +1,79 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# ReaxFF potential for TATB system
|
||||||
|
# this run is equivalent to reax/in.reax.tatb,
|
||||||
|
|
||||||
|
units real
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.tatb
|
||||||
|
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
384 atoms
|
||||||
|
|
||||||
|
pair_style reax/c control.reax_c.tatb
|
||||||
|
pair_coeff * * ffield.reax 1 2 3 4
|
||||||
|
|
||||||
|
compute reax all pair reax/c
|
||||||
|
|
||||||
|
variable eb equal c_reax[1]
|
||||||
|
variable ea equal c_reax[2]
|
||||||
|
variable elp equal c_reax[3]
|
||||||
|
variable emol equal c_reax[4]
|
||||||
|
variable ev equal c_reax[5]
|
||||||
|
variable epen equal c_reax[6]
|
||||||
|
variable ecoa equal c_reax[7]
|
||||||
|
variable ehb equal c_reax[8]
|
||||||
|
variable et equal c_reax[9]
|
||||||
|
variable eco equal c_reax[10]
|
||||||
|
variable ew equal c_reax[11]
|
||||||
|
variable ep equal c_reax[12]
|
||||||
|
variable efi equal c_reax[13]
|
||||||
|
variable eqeq equal c_reax[14]
|
||||||
|
|
||||||
|
neighbor 2.5 bin
|
||||||
|
neigh_modify delay 0 every 5 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||||
|
|
||||||
|
thermo 5
|
||||||
|
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||||
|
|
||||||
|
timestep 0.0625
|
||||||
|
|
||||||
|
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z
|
||||||
|
|
||||||
|
#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
fix 3 all reax/c/bonds 1 1 25 bonds.reaxc.tatb
|
||||||
|
|
||||||
|
run 25
|
||||||
|
Memory usage per processor = 23.0386 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||||||
|
0 0 -44760.998 -44760.998 7827.7865 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0278
|
||||||
|
5 0.61603967 -44761.698 -44760.994 8934.6346 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671
|
||||||
|
10 2.3525552 -44763.227 -44760.541 12288.583 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.7139
|
||||||
|
15 4.9013321 -44766.36 -44760.764 17716.956 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2549 0 6370.4211
|
||||||
|
20 7.829462 -44769.686 -44760.747 25205.546 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5195 0 6355.2708
|
||||||
|
25 10.697905 -44772.904 -44760.691 34232.775 -61069.308 490.25888 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3691 0 6336.8499
|
||||||
|
Loop time of 3.50117 on 1 procs for 25 steps with 384 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 2.71245 (77.4727)
|
||||||
|
Neigh time (%) = 0.40859 (11.6701)
|
||||||
|
Comm time (%) = 0.00248218 (0.0708956)
|
||||||
|
Outpt time (%) = 0.000218868 (0.00625129)
|
||||||
|
Other time (%) = 0.377427 (10.78)
|
||||||
|
|
||||||
|
Nlocal: 384 ave 384 max 384 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 7559 ave 7559 max 7559 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 286828 ave 286828 max 286828 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 286828
|
||||||
|
Ave neighs/atom = 746.948
|
||||||
|
Neighbor list builds = 5
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
79
examples/reax/log.reaxc.tatb.18Feb13.linux.4
Normal file
79
examples/reax/log.reaxc.tatb.18Feb13.linux.4
Normal file
@ -0,0 +1,79 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# ReaxFF potential for TATB system
|
||||||
|
# this run is equivalent to reax/in.reax.tatb,
|
||||||
|
|
||||||
|
units real
|
||||||
|
|
||||||
|
atom_style charge
|
||||||
|
read_data data.tatb
|
||||||
|
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
384 atoms
|
||||||
|
|
||||||
|
pair_style reax/c control.reax_c.tatb
|
||||||
|
pair_coeff * * ffield.reax 1 2 3 4
|
||||||
|
|
||||||
|
compute reax all pair reax/c
|
||||||
|
|
||||||
|
variable eb equal c_reax[1]
|
||||||
|
variable ea equal c_reax[2]
|
||||||
|
variable elp equal c_reax[3]
|
||||||
|
variable emol equal c_reax[4]
|
||||||
|
variable ev equal c_reax[5]
|
||||||
|
variable epen equal c_reax[6]
|
||||||
|
variable ecoa equal c_reax[7]
|
||||||
|
variable ehb equal c_reax[8]
|
||||||
|
variable et equal c_reax[9]
|
||||||
|
variable eco equal c_reax[10]
|
||||||
|
variable ew equal c_reax[11]
|
||||||
|
variable ep equal c_reax[12]
|
||||||
|
variable efi equal c_reax[13]
|
||||||
|
variable eqeq equal c_reax[14]
|
||||||
|
|
||||||
|
neighbor 2.5 bin
|
||||||
|
neigh_modify delay 0 every 5 check no
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
||||||
|
|
||||||
|
thermo 5
|
||||||
|
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
||||||
|
|
||||||
|
timestep 0.0625
|
||||||
|
|
||||||
|
#dump 1 all custom 100 dump.reaxc.tatb id type q x y z
|
||||||
|
|
||||||
|
#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 3
|
||||||
|
|
||||||
|
fix 3 all reax/c/bonds 1 1 25 bonds.reaxc.tatb
|
||||||
|
|
||||||
|
run 25
|
||||||
|
Memory usage per processor = 15.9354 Mbytes
|
||||||
|
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
||||||
|
0 0 -44760.998 -44760.998 7827.7868 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277
|
||||||
|
5 0.61603967 -44761.698 -44760.994 8934.6345 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671
|
||||||
|
10 2.352555 -44763.227 -44760.541 12288.585 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9755 0 6381.7133
|
||||||
|
15 4.9013276 -44766.36 -44760.764 17717.042 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2303 0 6370.3965
|
||||||
|
20 7.8294571 -44769.686 -44760.747 25205.564 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5115 0 6355.2627
|
||||||
|
25 10.697903 -44772.904 -44760.691 34232.722 -61069.308 490.25887 4.7163736 0 1570.7397 20.181347 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3809 0 6336.8616
|
||||||
|
Loop time of 2.19565 on 4 procs for 25 steps with 384 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.78154 (81.1395)
|
||||||
|
Neigh time (%) = 0.23525 (10.7144)
|
||||||
|
Comm time (%) = 0.00612241 (0.278842)
|
||||||
|
Outpt time (%) = 0.000768185 (0.0349866)
|
||||||
|
Other time (%) = 0.171971 (7.83236)
|
||||||
|
|
||||||
|
Nlocal: 96 ave 96 max 96 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 5118 ave 5118 max 5118 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 79754 ave 79754 max 79754 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 319016
|
||||||
|
Ave neighs/atom = 830.771
|
||||||
|
Neighbor list builds = 5
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
310
examples/rigid/log.rigid.18Feb13.linux.1
Normal file
310
examples/rigid/log.rigid.18Feb13.linux.1
Normal file
@ -0,0 +1,310 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Simple rigid body system
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
|
||||||
|
read_data data.rigid
|
||||||
|
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
81 atoms
|
||||||
|
|
||||||
|
velocity all create 100.0 4928459
|
||||||
|
|
||||||
|
# unconnected bodies
|
||||||
|
|
||||||
|
group clump1 id <> 1 9
|
||||||
|
9 atoms in group clump1
|
||||||
|
group clump2 id <> 10 18
|
||||||
|
9 atoms in group clump2
|
||||||
|
group clump3 id <> 19 27
|
||||||
|
9 atoms in group clump3
|
||||||
|
group clump4 id <> 28 36
|
||||||
|
9 atoms in group clump4
|
||||||
|
group clump5 id <> 37 45
|
||||||
|
9 atoms in group clump5
|
||||||
|
group clump6 id <> 46 54
|
||||||
|
9 atoms in group clump6
|
||||||
|
group clump7 id <> 55 63
|
||||||
|
9 atoms in group clump7
|
||||||
|
group clump8 id <> 64 72
|
||||||
|
9 atoms in group clump8
|
||||||
|
group clump9 id <> 73 81
|
||||||
|
9 atoms in group clump9
|
||||||
|
|
||||||
|
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||||
|
9 rigid bodies with 81 atoms
|
||||||
|
|
||||||
|
# 1 chain of connected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 9 18
|
||||||
|
#group clump3 id <> 18 27
|
||||||
|
#group clump4 id <> 27 36
|
||||||
|
#group clump5 id <> 36 45
|
||||||
|
#group clump6 id <> 45 54
|
||||||
|
#group clump7 id <> 54 63
|
||||||
|
#group clump8 id <> 63 72
|
||||||
|
#group clump9 id <> 72 81
|
||||||
|
|
||||||
|
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
# 2 chains of connected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 9 18
|
||||||
|
#group clump3 id <> 18 27
|
||||||
|
#group clump4 id <> 27 36
|
||||||
|
#group clump5 id <> 37 45
|
||||||
|
#group clump6 id <> 45 54
|
||||||
|
#group clump7 id <> 54 63
|
||||||
|
#group clump8 id <> 63 72
|
||||||
|
#group clump9 id <> 72 81
|
||||||
|
|
||||||
|
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||||
|
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
neigh_modify exclude group clump1 clump1
|
||||||
|
neigh_modify exclude group clump2 clump2
|
||||||
|
neigh_modify exclude group clump3 clump3
|
||||||
|
neigh_modify exclude group clump4 clump4
|
||||||
|
neigh_modify exclude group clump5 clump5
|
||||||
|
neigh_modify exclude group clump6 clump6
|
||||||
|
neigh_modify exclude group clump7 clump7
|
||||||
|
neigh_modify exclude group clump8 clump8
|
||||||
|
neigh_modify exclude group clump9 clump9
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 50 dump.rigid
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
thermo 50
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 1.86701 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 115.29439 5235.9179 0 5272.2142 -2.7403788
|
||||||
|
50 14910.685 571.71558 0 5265.82 32.006171
|
||||||
|
100 16298.442 136.66184 0 5267.653 16.444229
|
||||||
|
150 16682.606 17.490511 0 5269.4219 14.900344
|
||||||
|
200 16733.929 1.372872 0 5269.4617 14.569267
|
||||||
|
250 16738.853 -0.15252816 0 5269.4864 14.496404
|
||||||
|
300 16738.588 -0.055171335 0 5269.5002 14.496025
|
||||||
|
350 16738.492 -0.017444677 0 5269.5077 14.496446
|
||||||
|
400 16738.464 -0.0060102023 0 5269.5104 14.496618
|
||||||
|
450 16738.455 -0.0012713351 0 5269.5124 14.496701
|
||||||
|
500 16738.455 -0.00081068621 0 5269.5128 14.496709
|
||||||
|
550 16738.455 -0.00083203497 0 5269.5129 14.496707
|
||||||
|
600 16738.455 -0.00058355356 0 5269.5131 14.496709
|
||||||
|
650 16738.455 -0.00047226704 0 5269.5131 14.496708
|
||||||
|
700 16738.455 0 0 5269.5136 14.496713
|
||||||
|
750 16738.455 0 0 5269.5136 14.49671
|
||||||
|
800 16738.455 0 0 5269.5137 14.496709
|
||||||
|
850 16738.455 0 0 5269.5137 14.49671
|
||||||
|
900 16738.456 0 0 5269.5138 14.496713
|
||||||
|
950 16738.462 -0.0035323872 0 5269.5122 14.496671
|
||||||
|
1000 16738.586 -0.051135144 0 5269.5036 14.496229
|
||||||
|
1050 16737.358 0.32995057 0 5269.4981 14.525763
|
||||||
|
1100 16737.892 0.16210246 0 5269.4984 14.531983
|
||||||
|
1150 16738.703 -0.089235095 0 5269.5025 14.509899
|
||||||
|
1200 16738.466 -0.0075446243 0 5269.5096 14.510615
|
||||||
|
1250 16738.456 0 0 5269.514 14.510704
|
||||||
|
1300 16738.457 0 0 5269.5141 14.510701
|
||||||
|
1350 16738.457 0 0 5269.5141 14.510699
|
||||||
|
1400 16738.457 -0.00044736511 0 5269.5138 14.510693
|
||||||
|
1450 16738.458 -0.0010971179 0 5269.5134 14.510687
|
||||||
|
1500 16738.458 -0.00057885428 0 5269.5139 14.510698
|
||||||
|
1550 16738.457 0 0 5269.5143 14.51071
|
||||||
|
1600 16738.457 0 0 5269.5144 14.510712
|
||||||
|
1650 16738.457 0 0 5269.5144 14.510712
|
||||||
|
1700 16738.458 0 0 5269.5144 14.51071
|
||||||
|
1750 16738.458 0 0 5269.5145 14.510708
|
||||||
|
1800 16738.458 0 0 5269.5145 14.510706
|
||||||
|
1850 16738.458 0 0 5269.5146 14.510705
|
||||||
|
1900 16738.458 0 0 5269.5146 14.510706
|
||||||
|
1950 16738.465 -0.0031733615 0 5269.5134 14.510659
|
||||||
|
2000 16738.491 -0.013255268 0 5269.5117 14.510532
|
||||||
|
2050 16738.556 -0.0365811 0 5269.5087 14.51029
|
||||||
|
2100 16738.633 -0.063209659 0 5269.5065 14.510219
|
||||||
|
2150 16738.607 -0.05601761 0 5269.5055 14.510231
|
||||||
|
2200 16738.557 -0.038423032 0 5269.5072 14.510404
|
||||||
|
2250 16738.515 -0.023709918 0 5269.5088 14.510539
|
||||||
|
2300 16738.489 -0.013249035 0 5269.5111 14.510621
|
||||||
|
2350 16738.468 -0.0045563719 0 5269.5131 14.510714
|
||||||
|
2400 16738.46 -0.00052194273 0 5269.5146 14.510771
|
||||||
|
2450 16738.464 -0.0023259756 0 5269.514 14.510746
|
||||||
|
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
|
||||||
|
2550 16738.581 -0.044940117 0 5269.5085 14.510315
|
||||||
|
2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657
|
||||||
|
2650 16733.017 1.705148 0 5269.5067 14.596295
|
||||||
|
2700 16738.761 -0.10614946 0 5269.5038 14.499584
|
||||||
|
2750 16733.973 1.4038179 0 5269.5064 14.598107
|
||||||
|
2800 16738.585 -0.046813448 0 5269.5076 14.511073
|
||||||
|
2850 16738.487 -0.012558719 0 5269.5111 14.510111
|
||||||
|
2900 16738.465 -0.0026252725 0 5269.514 14.510277
|
||||||
|
2950 16738.476 -0.0082220764 0 5269.512 14.510223
|
||||||
|
3000 16738.66 -0.071284779 0 5269.507 14.509758
|
||||||
|
3050 16715.332 7.2419351 0 5269.476 14.870305
|
||||||
|
3100 16653.226 26.818761 0 5269.5009 14.496764
|
||||||
|
3150 16739.351 -0.30690375 0 5269.4886 13.643904
|
||||||
|
3200 16733.238 1.6025328 0 5269.4737 12.016934
|
||||||
|
3250 16734.374 1.2554428 0 5269.4841 11.963561
|
||||||
|
3300 16732.156 1.9585967 0 5269.4893 12.234024
|
||||||
|
3350 16738.655 -0.079693236 0 5269.497 12.092757
|
||||||
|
3400 16738.543 -0.042215005 0 5269.4991 12.092809
|
||||||
|
3450 16738.591 -0.059327511 0 5269.4972 12.092536
|
||||||
|
3500 16738.759 -0.11761245 0 5269.4918 12.09203
|
||||||
|
3550 16713.405 7.846062 0 5269.4737 12.389816
|
||||||
|
3600 16734.939 1.0821936 0 5269.4891 12.173591
|
||||||
|
3650 16738.808 -0.13663195 0 5269.4882 12.027009
|
||||||
|
3700 16738.602 -0.070934367 0 5269.4889 12.025288
|
||||||
|
3750 16737.731 0.20706557 0 5269.4927 12.061948
|
||||||
|
3800 16738.578 -0.05582043 0 5269.4965 12.035665
|
||||||
|
3850 16738.471 -0.016307928 0 5269.5024 12.035302
|
||||||
|
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
|
||||||
|
3950 16738.439 -0.0012027325 0 5269.5074 12.035461
|
||||||
|
4000 16738.436 -0.00020698452 0 5269.5075 12.035469
|
||||||
|
4050 16738.437 0 0 5269.5078 12.035454
|
||||||
|
4100 16738.437 0 0 5269.508 12.035435
|
||||||
|
4150 16738.438 0 0 5269.5081 12.035426
|
||||||
|
4200 16738.438 0 0 5269.5083 12.035432
|
||||||
|
4250 16738.439 0 0 5269.5085 12.035447
|
||||||
|
4300 16738.439 0 0 5269.5086 12.035463
|
||||||
|
4350 16738.44 0 0 5269.5087 12.035474
|
||||||
|
4400 16738.44 0 0 5269.5088 12.035478
|
||||||
|
4450 16738.44 0 0 5269.5089 12.035474
|
||||||
|
4500 16738.44 0 0 5269.509 12.035462
|
||||||
|
4550 16738.441 0 0 5269.5092 12.035449
|
||||||
|
4600 16738.441 0 0 5269.5093 12.035445
|
||||||
|
4650 16738.442 0 0 5269.5095 12.035451
|
||||||
|
4700 16738.442 0 0 5269.5096 12.03546
|
||||||
|
4750 16738.443 0 0 5269.5097 12.035465
|
||||||
|
4800 16738.443 0 0 5269.5098 12.035466
|
||||||
|
4850 16738.443 0 0 5269.51 12.035463
|
||||||
|
4900 16738.444 0 0 5269.5101 12.035456
|
||||||
|
4950 16738.444 0 0 5269.5102 12.035447
|
||||||
|
5000 16738.445 0 0 5269.5104 12.03544
|
||||||
|
5050 16738.445 0 0 5269.5105 12.035442
|
||||||
|
5100 16738.446 0 0 5269.5107 12.035455
|
||||||
|
5150 16738.446 0 0 5269.5108 12.03547
|
||||||
|
5200 16738.446 0 0 5269.5109 12.035479
|
||||||
|
5250 16738.447 0 0 5269.511 12.035479
|
||||||
|
5300 16738.447 0 0 5269.5111 12.03547
|
||||||
|
5350 16738.447 0 0 5269.5112 12.035454
|
||||||
|
5400 16738.448 0 0 5269.5113 12.035434
|
||||||
|
5450 16738.448 0 0 5269.5115 12.03542
|
||||||
|
5500 16738.449 0 0 5269.5117 12.035422
|
||||||
|
5550 16738.457 -0.0030919234 0 5269.5111 12.035383
|
||||||
|
5600 16738.51 -0.021618357 0 5269.5092 12.035106
|
||||||
|
5650 16738.622 -0.059214788 0 5269.507 12.035694
|
||||||
|
5700 16395.28 108.06942 0 5269.5463 24.369038
|
||||||
|
5750 16738.544 -0.033973429 0 5269.5077 12.011261
|
||||||
|
5800 16738.456 -0.0037013529 0 5269.5102 12.011675
|
||||||
|
5850 16738.451 0 0 5269.5123 12.011709
|
||||||
|
5900 16738.451 -0.00022115871 0 5269.5122 12.011687
|
||||||
|
5950 16738.452 -0.00024253349 0 5269.5124 12.011678
|
||||||
|
6000 16738.452 0 0 5269.5128 12.011688
|
||||||
|
6050 16738.453 0 0 5269.513 12.011702
|
||||||
|
6100 16738.453 0 0 5269.5131 12.011716
|
||||||
|
6150 16738.454 0 0 5269.5132 12.011725
|
||||||
|
6200 16738.454 0 0 5269.5133 12.011728
|
||||||
|
6250 16738.454 0 0 5269.5134 12.011723
|
||||||
|
6300 16738.455 0 0 5269.5135 12.011712
|
||||||
|
6350 16738.455 0 0 5269.5137 12.0117
|
||||||
|
6400 16738.456 0 0 5269.5138 12.011697
|
||||||
|
6450 16738.456 0 0 5269.514 12.011704
|
||||||
|
6500 16738.456 0 0 5269.5141 12.011714
|
||||||
|
6550 16738.457 0 0 5269.5142 12.011719
|
||||||
|
6600 16738.457 0 0 5269.5143 12.011718
|
||||||
|
6650 16738.458 0 0 5269.5144 12.011713
|
||||||
|
6700 16738.458 0 0 5269.5146 12.011705
|
||||||
|
6750 16738.459 0 0 5269.5147 12.011696
|
||||||
|
6800 16738.459 0 0 5269.5149 12.01169
|
||||||
|
6850 16738.46 0 0 5269.515 12.011695
|
||||||
|
6900 16738.46 0 0 5269.5152 12.01171
|
||||||
|
6950 16738.46 0 0 5269.5153 12.011726
|
||||||
|
7000 16738.461 0 0 5269.5154 12.011736
|
||||||
|
7050 16738.461 0 0 5269.5155 12.011737
|
||||||
|
7100 16738.461 0 0 5269.5155 12.011728
|
||||||
|
7150 16738.461 0 0 5269.5156 12.011712
|
||||||
|
7200 16738.462 0 0 5269.5158 12.011691
|
||||||
|
7250 16738.463 0 0 5269.516 12.011676
|
||||||
|
7300 16738.463 0 0 5269.5162 12.011677
|
||||||
|
7350 16738.464 0 0 5269.5164 12.011693
|
||||||
|
7400 16738.464 0 0 5269.5165 12.011713
|
||||||
|
7450 16738.465 0 0 5269.5166 12.011729
|
||||||
|
7500 16738.465 0 0 5269.5167 12.011736
|
||||||
|
7550 16738.465 0 0 5269.5168 12.011734
|
||||||
|
7600 16738.465 0 0 5269.5168 12.011722
|
||||||
|
7650 16738.466 0 0 5269.517 12.011704
|
||||||
|
7700 16738.466 0 0 5269.5171 12.011687
|
||||||
|
7750 16738.467 0 0 5269.5173 12.011681
|
||||||
|
7800 16738.467 0 0 5269.5175 12.011687
|
||||||
|
7850 16738.468 0 0 5269.5176 12.0117
|
||||||
|
7900 16738.468 0 0 5269.5178 12.011712
|
||||||
|
7950 16738.469 0 0 5269.5179 12.011721
|
||||||
|
8000 16738.469 0 0 5269.518 12.011724
|
||||||
|
8050 16738.469 0 0 5269.5181 12.01172
|
||||||
|
8100 16738.47 0 0 5269.5182 12.011709
|
||||||
|
8150 16738.47 0 0 5269.5183 12.0117
|
||||||
|
8200 16738.47 0 0 5269.5185 12.0117
|
||||||
|
8250 16738.471 0 0 5269.5186 12.011709
|
||||||
|
8300 16738.471 0 0 5269.5187 12.011719
|
||||||
|
8350 16738.472 0 0 5269.5189 12.011723
|
||||||
|
8400 16738.472 0 0 5269.519 12.01172
|
||||||
|
8450 16738.473 -0.00039690661 0 5269.5189 12.011706
|
||||||
|
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
|
||||||
|
8550 16738.483 -0.0045307409 0 5269.5178 12.01162
|
||||||
|
8600 16738.474 -0.00076532814 0 5269.5189 12.011681
|
||||||
|
8650 16738.474 0 0 5269.5197 12.011699
|
||||||
|
8700 16738.475 0 0 5269.5199 12.011715
|
||||||
|
8750 16738.475 0 0 5269.52 12.011732
|
||||||
|
8800 16738.475 0 0 5269.52 12.011743
|
||||||
|
8850 16738.476 0 0 5269.5201 12.011744
|
||||||
|
8900 16738.476 0 0 5269.5202 12.011735
|
||||||
|
8950 16738.476 0 0 5269.5203 12.011719
|
||||||
|
9000 16738.477 0 0 5269.5205 12.011698
|
||||||
|
9050 16738.477 0 0 5269.5206 12.011683
|
||||||
|
9100 16738.478 0 0 5269.5208 12.011684
|
||||||
|
9150 16738.479 0 0 5269.521 12.011701
|
||||||
|
9200 16738.479 0 0 5269.5212 12.011722
|
||||||
|
9250 16738.479 0 0 5269.5213 12.011738
|
||||||
|
9300 16738.48 0 0 5269.5214 12.011746
|
||||||
|
9350 16738.48 0 0 5269.5214 12.011744
|
||||||
|
9400 16738.48 0 0 5269.5215 12.011732
|
||||||
|
9450 16738.48 0 0 5269.5216 12.011715
|
||||||
|
9500 16738.481 -0.0003765244 0 5269.5216 12.011692
|
||||||
|
9550 16738.493 -0.0053156165 0 5269.5203 12.011611
|
||||||
|
9600 16738.549 -0.026814372 0 5269.5163 12.011415
|
||||||
|
9650 16738.765 -0.10191524 0 5269.5092 12.011013
|
||||||
|
9700 16735.041 1.0589899 0 5269.4979 12.062708
|
||||||
|
9750 16738.013 0.13550096 0 5269.5101 11.407246
|
||||||
|
9800 16738.512 -0.011620327 0 5269.5201 11.394974
|
||||||
|
9850 16738.489 -0.00067270505 0 5269.5237 11.395098
|
||||||
|
9900 16738.489 -0.00024984559 0 5269.5242 11.395085
|
||||||
|
9950 16738.49 0 0 5269.5245 11.395077
|
||||||
|
10000 16738.49 0 0 5269.5246 11.395075
|
||||||
|
Loop time of 0.128324 on 1 procs for 10000 steps with 81 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.00828362 (6.45523)
|
||||||
|
Neigh time (%) = 0.0322568 (25.137)
|
||||||
|
Comm time (%) = 0.00929689 (7.24486)
|
||||||
|
Outpt time (%) = 0.00157404 (1.22661)
|
||||||
|
Other time (%) = 0.0769126 (59.9363)
|
||||||
|
|
||||||
|
Nlocal: 81 ave 81 max 81 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 84 ave 84 max 84 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 998
|
||||||
|
Dangerous builds = 997
|
||||||
310
examples/rigid/log.rigid.18Feb13.linux.4
Normal file
310
examples/rigid/log.rigid.18Feb13.linux.4
Normal file
@ -0,0 +1,310 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Simple rigid body system
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
|
||||||
|
read_data data.rigid
|
||||||
|
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
81 atoms
|
||||||
|
|
||||||
|
velocity all create 100.0 4928459
|
||||||
|
|
||||||
|
# unconnected bodies
|
||||||
|
|
||||||
|
group clump1 id <> 1 9
|
||||||
|
9 atoms in group clump1
|
||||||
|
group clump2 id <> 10 18
|
||||||
|
9 atoms in group clump2
|
||||||
|
group clump3 id <> 19 27
|
||||||
|
9 atoms in group clump3
|
||||||
|
group clump4 id <> 28 36
|
||||||
|
9 atoms in group clump4
|
||||||
|
group clump5 id <> 37 45
|
||||||
|
9 atoms in group clump5
|
||||||
|
group clump6 id <> 46 54
|
||||||
|
9 atoms in group clump6
|
||||||
|
group clump7 id <> 55 63
|
||||||
|
9 atoms in group clump7
|
||||||
|
group clump8 id <> 64 72
|
||||||
|
9 atoms in group clump8
|
||||||
|
group clump9 id <> 73 81
|
||||||
|
9 atoms in group clump9
|
||||||
|
|
||||||
|
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||||
|
9 rigid bodies with 81 atoms
|
||||||
|
|
||||||
|
# 1 chain of connected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 9 18
|
||||||
|
#group clump3 id <> 18 27
|
||||||
|
#group clump4 id <> 27 36
|
||||||
|
#group clump5 id <> 36 45
|
||||||
|
#group clump6 id <> 45 54
|
||||||
|
#group clump7 id <> 54 63
|
||||||
|
#group clump8 id <> 63 72
|
||||||
|
#group clump9 id <> 72 81
|
||||||
|
|
||||||
|
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
# 2 chains of connected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 9 18
|
||||||
|
#group clump3 id <> 18 27
|
||||||
|
#group clump4 id <> 27 36
|
||||||
|
#group clump5 id <> 37 45
|
||||||
|
#group clump6 id <> 45 54
|
||||||
|
#group clump7 id <> 54 63
|
||||||
|
#group clump8 id <> 63 72
|
||||||
|
#group clump9 id <> 72 81
|
||||||
|
|
||||||
|
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||||
|
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
neigh_modify exclude group clump1 clump1
|
||||||
|
neigh_modify exclude group clump2 clump2
|
||||||
|
neigh_modify exclude group clump3 clump3
|
||||||
|
neigh_modify exclude group clump4 clump4
|
||||||
|
neigh_modify exclude group clump5 clump5
|
||||||
|
neigh_modify exclude group clump6 clump6
|
||||||
|
neigh_modify exclude group clump7 clump7
|
||||||
|
neigh_modify exclude group clump8 clump8
|
||||||
|
neigh_modify exclude group clump9 clump9
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 50 dump.rigid
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
thermo 50
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 1.82862 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 115.29439 5235.9179 0 5272.2142 -2.7403788
|
||||||
|
50 14910.685 571.71558 0 5265.82 32.006171
|
||||||
|
100 16298.442 136.66184 0 5267.653 16.444229
|
||||||
|
150 16682.606 17.490511 0 5269.4219 14.900344
|
||||||
|
200 16733.929 1.372872 0 5269.4617 14.569267
|
||||||
|
250 16738.853 -0.15252816 0 5269.4864 14.496404
|
||||||
|
300 16738.588 -0.055171335 0 5269.5002 14.496025
|
||||||
|
350 16738.492 -0.017444677 0 5269.5077 14.496446
|
||||||
|
400 16738.464 -0.0060102023 0 5269.5104 14.496618
|
||||||
|
450 16738.455 -0.0012713351 0 5269.5124 14.496701
|
||||||
|
500 16738.455 -0.00081068621 0 5269.5128 14.496709
|
||||||
|
550 16738.455 -0.00083203497 0 5269.5129 14.496707
|
||||||
|
600 16738.455 -0.00058355356 0 5269.5131 14.496709
|
||||||
|
650 16738.455 -0.00047226704 0 5269.5131 14.496708
|
||||||
|
700 16738.455 0 0 5269.5136 14.496713
|
||||||
|
750 16738.455 0 0 5269.5136 14.49671
|
||||||
|
800 16738.455 0 0 5269.5137 14.496709
|
||||||
|
850 16738.455 0 0 5269.5137 14.49671
|
||||||
|
900 16738.456 0 0 5269.5138 14.496713
|
||||||
|
950 16738.462 -0.0035323872 0 5269.5122 14.496671
|
||||||
|
1000 16738.586 -0.051135144 0 5269.5036 14.496229
|
||||||
|
1050 16737.358 0.32995057 0 5269.4981 14.525763
|
||||||
|
1100 16737.892 0.16210246 0 5269.4984 14.531983
|
||||||
|
1150 16738.703 -0.089235095 0 5269.5025 14.509899
|
||||||
|
1200 16738.466 -0.0075446243 0 5269.5096 14.510615
|
||||||
|
1250 16738.456 0 0 5269.514 14.510704
|
||||||
|
1300 16738.457 0 0 5269.5141 14.510701
|
||||||
|
1350 16738.457 0 0 5269.5141 14.510699
|
||||||
|
1400 16738.457 -0.00044736511 0 5269.5138 14.510693
|
||||||
|
1450 16738.458 -0.0010971179 0 5269.5134 14.510687
|
||||||
|
1500 16738.458 -0.00057885428 0 5269.5139 14.510698
|
||||||
|
1550 16738.457 0 0 5269.5143 14.51071
|
||||||
|
1600 16738.457 0 0 5269.5144 14.510712
|
||||||
|
1650 16738.457 0 0 5269.5144 14.510712
|
||||||
|
1700 16738.458 0 0 5269.5144 14.51071
|
||||||
|
1750 16738.458 0 0 5269.5145 14.510708
|
||||||
|
1800 16738.458 0 0 5269.5145 14.510706
|
||||||
|
1850 16738.458 0 0 5269.5146 14.510705
|
||||||
|
1900 16738.458 0 0 5269.5146 14.510706
|
||||||
|
1950 16738.465 -0.0031733615 0 5269.5134 14.510659
|
||||||
|
2000 16738.491 -0.013255268 0 5269.5117 14.510532
|
||||||
|
2050 16738.556 -0.0365811 0 5269.5087 14.51029
|
||||||
|
2100 16738.633 -0.063209659 0 5269.5065 14.510219
|
||||||
|
2150 16738.607 -0.05601761 0 5269.5055 14.510231
|
||||||
|
2200 16738.557 -0.038423032 0 5269.5072 14.510404
|
||||||
|
2250 16738.515 -0.023709918 0 5269.5088 14.510539
|
||||||
|
2300 16738.489 -0.013249035 0 5269.5111 14.510621
|
||||||
|
2350 16738.468 -0.0045563719 0 5269.5131 14.510714
|
||||||
|
2400 16738.46 -0.00052194273 0 5269.5146 14.510771
|
||||||
|
2450 16738.464 -0.0023259756 0 5269.514 14.510746
|
||||||
|
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
|
||||||
|
2550 16738.581 -0.044940117 0 5269.5085 14.510315
|
||||||
|
2600 16738.427 -7.9722853e-05 0 5269.5046 14.510657
|
||||||
|
2650 16733.017 1.705148 0 5269.5067 14.596295
|
||||||
|
2700 16738.761 -0.10614946 0 5269.5038 14.499584
|
||||||
|
2750 16733.973 1.4038179 0 5269.5064 14.598107
|
||||||
|
2800 16738.585 -0.046813448 0 5269.5076 14.511073
|
||||||
|
2850 16738.487 -0.012558719 0 5269.5111 14.510111
|
||||||
|
2900 16738.465 -0.0026252725 0 5269.514 14.510277
|
||||||
|
2950 16738.476 -0.0082220764 0 5269.512 14.510223
|
||||||
|
3000 16738.66 -0.071284779 0 5269.507 14.509758
|
||||||
|
3050 16715.332 7.2419351 0 5269.476 14.870305
|
||||||
|
3100 16653.226 26.818761 0 5269.5009 14.496764
|
||||||
|
3150 16739.351 -0.30690375 0 5269.4886 13.643904
|
||||||
|
3200 16733.238 1.6025328 0 5269.4737 12.016934
|
||||||
|
3250 16734.374 1.2554428 0 5269.4841 11.963561
|
||||||
|
3300 16732.156 1.9585967 0 5269.4893 12.234024
|
||||||
|
3350 16738.655 -0.079693236 0 5269.497 12.092757
|
||||||
|
3400 16738.543 -0.042215005 0 5269.4991 12.092809
|
||||||
|
3450 16738.591 -0.059327511 0 5269.4972 12.092536
|
||||||
|
3500 16738.759 -0.11761245 0 5269.4918 12.09203
|
||||||
|
3550 16713.405 7.846062 0 5269.4737 12.389816
|
||||||
|
3600 16734.939 1.0821936 0 5269.4891 12.173591
|
||||||
|
3650 16738.808 -0.13663194 0 5269.4882 12.027009
|
||||||
|
3700 16738.602 -0.070934367 0 5269.4889 12.025288
|
||||||
|
3750 16737.731 0.20706557 0 5269.4927 12.061948
|
||||||
|
3800 16738.578 -0.05582043 0 5269.4965 12.035665
|
||||||
|
3850 16738.471 -0.016307928 0 5269.5024 12.035302
|
||||||
|
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
|
||||||
|
3950 16738.439 -0.0012027325 0 5269.5074 12.035461
|
||||||
|
4000 16738.436 -0.00020698452 0 5269.5075 12.035469
|
||||||
|
4050 16738.437 0 0 5269.5078 12.035454
|
||||||
|
4100 16738.437 0 0 5269.508 12.035435
|
||||||
|
4150 16738.438 0 0 5269.5081 12.035426
|
||||||
|
4200 16738.438 0 0 5269.5083 12.035432
|
||||||
|
4250 16738.439 0 0 5269.5085 12.035447
|
||||||
|
4300 16738.439 0 0 5269.5086 12.035463
|
||||||
|
4350 16738.44 0 0 5269.5087 12.035474
|
||||||
|
4400 16738.44 0 0 5269.5088 12.035478
|
||||||
|
4450 16738.44 0 0 5269.5089 12.035474
|
||||||
|
4500 16738.44 0 0 5269.509 12.035462
|
||||||
|
4550 16738.441 0 0 5269.5092 12.035449
|
||||||
|
4600 16738.441 0 0 5269.5093 12.035445
|
||||||
|
4650 16738.442 0 0 5269.5095 12.035451
|
||||||
|
4700 16738.442 0 0 5269.5096 12.03546
|
||||||
|
4750 16738.443 0 0 5269.5097 12.035465
|
||||||
|
4800 16738.443 0 0 5269.5098 12.035466
|
||||||
|
4850 16738.443 0 0 5269.51 12.035463
|
||||||
|
4900 16738.444 0 0 5269.5101 12.035456
|
||||||
|
4950 16738.444 0 0 5269.5102 12.035447
|
||||||
|
5000 16738.445 0 0 5269.5104 12.03544
|
||||||
|
5050 16738.445 0 0 5269.5105 12.035442
|
||||||
|
5100 16738.446 0 0 5269.5107 12.035455
|
||||||
|
5150 16738.446 0 0 5269.5108 12.03547
|
||||||
|
5200 16738.446 0 0 5269.5109 12.035479
|
||||||
|
5250 16738.447 0 0 5269.511 12.035479
|
||||||
|
5300 16738.447 0 0 5269.5111 12.03547
|
||||||
|
5350 16738.447 0 0 5269.5112 12.035454
|
||||||
|
5400 16738.448 0 0 5269.5113 12.035434
|
||||||
|
5450 16738.448 0 0 5269.5115 12.03542
|
||||||
|
5500 16738.449 0 0 5269.5117 12.035422
|
||||||
|
5550 16738.457 -0.0030919234 0 5269.5111 12.035383
|
||||||
|
5600 16738.51 -0.021618357 0 5269.5092 12.035106
|
||||||
|
5650 16738.622 -0.059214788 0 5269.507 12.035694
|
||||||
|
5700 16395.28 108.06942 0 5269.5463 24.369038
|
||||||
|
5750 16738.544 -0.033973429 0 5269.5077 12.011261
|
||||||
|
5800 16738.456 -0.0037013529 0 5269.5102 12.011675
|
||||||
|
5850 16738.451 0 0 5269.5123 12.011709
|
||||||
|
5900 16738.451 -0.00022115871 0 5269.5122 12.011687
|
||||||
|
5950 16738.452 -0.00024253349 0 5269.5124 12.011678
|
||||||
|
6000 16738.452 0 0 5269.5128 12.011688
|
||||||
|
6050 16738.453 0 0 5269.513 12.011702
|
||||||
|
6100 16738.453 0 0 5269.5131 12.011716
|
||||||
|
6150 16738.454 0 0 5269.5132 12.011725
|
||||||
|
6200 16738.454 0 0 5269.5133 12.011728
|
||||||
|
6250 16738.454 0 0 5269.5134 12.011723
|
||||||
|
6300 16738.455 0 0 5269.5135 12.011712
|
||||||
|
6350 16738.455 0 0 5269.5137 12.0117
|
||||||
|
6400 16738.456 0 0 5269.5138 12.011697
|
||||||
|
6450 16738.456 0 0 5269.514 12.011704
|
||||||
|
6500 16738.456 0 0 5269.5141 12.011714
|
||||||
|
6550 16738.457 0 0 5269.5142 12.011719
|
||||||
|
6600 16738.457 0 0 5269.5143 12.011718
|
||||||
|
6650 16738.458 0 0 5269.5144 12.011713
|
||||||
|
6700 16738.458 0 0 5269.5146 12.011705
|
||||||
|
6750 16738.459 0 0 5269.5147 12.011696
|
||||||
|
6800 16738.459 0 0 5269.5149 12.01169
|
||||||
|
6850 16738.46 0 0 5269.515 12.011695
|
||||||
|
6900 16738.46 0 0 5269.5152 12.01171
|
||||||
|
6950 16738.46 0 0 5269.5153 12.011726
|
||||||
|
7000 16738.461 0 0 5269.5154 12.011736
|
||||||
|
7050 16738.461 0 0 5269.5155 12.011737
|
||||||
|
7100 16738.461 0 0 5269.5155 12.011728
|
||||||
|
7150 16738.461 0 0 5269.5156 12.011712
|
||||||
|
7200 16738.462 0 0 5269.5158 12.011691
|
||||||
|
7250 16738.463 0 0 5269.516 12.011676
|
||||||
|
7300 16738.463 0 0 5269.5162 12.011677
|
||||||
|
7350 16738.464 0 0 5269.5164 12.011693
|
||||||
|
7400 16738.464 0 0 5269.5165 12.011713
|
||||||
|
7450 16738.465 0 0 5269.5166 12.011729
|
||||||
|
7500 16738.465 0 0 5269.5167 12.011736
|
||||||
|
7550 16738.465 0 0 5269.5168 12.011734
|
||||||
|
7600 16738.465 0 0 5269.5168 12.011722
|
||||||
|
7650 16738.466 0 0 5269.517 12.011704
|
||||||
|
7700 16738.466 0 0 5269.5171 12.011687
|
||||||
|
7750 16738.467 0 0 5269.5173 12.011681
|
||||||
|
7800 16738.467 0 0 5269.5175 12.011687
|
||||||
|
7850 16738.468 0 0 5269.5176 12.0117
|
||||||
|
7900 16738.468 0 0 5269.5178 12.011712
|
||||||
|
7950 16738.469 0 0 5269.5179 12.011721
|
||||||
|
8000 16738.469 0 0 5269.518 12.011724
|
||||||
|
8050 16738.469 0 0 5269.5181 12.01172
|
||||||
|
8100 16738.47 0 0 5269.5182 12.011709
|
||||||
|
8150 16738.47 0 0 5269.5183 12.0117
|
||||||
|
8200 16738.47 0 0 5269.5185 12.0117
|
||||||
|
8250 16738.471 0 0 5269.5186 12.011709
|
||||||
|
8300 16738.471 0 0 5269.5187 12.011719
|
||||||
|
8350 16738.472 0 0 5269.5189 12.011723
|
||||||
|
8400 16738.472 0 0 5269.519 12.01172
|
||||||
|
8450 16738.473 -0.00039690662 0 5269.5189 12.011706
|
||||||
|
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
|
||||||
|
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
|
||||||
|
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
|
||||||
|
8650 16738.474 0 0 5269.5197 12.011699
|
||||||
|
8700 16738.475 0 0 5269.5199 12.011715
|
||||||
|
8750 16738.475 0 0 5269.52 12.011732
|
||||||
|
8800 16738.475 0 0 5269.52 12.011743
|
||||||
|
8850 16738.476 0 0 5269.5201 12.011744
|
||||||
|
8900 16738.476 0 0 5269.5202 12.011735
|
||||||
|
8950 16738.476 0 0 5269.5203 12.011719
|
||||||
|
9000 16738.477 0 0 5269.5205 12.011698
|
||||||
|
9050 16738.477 0 0 5269.5206 12.011683
|
||||||
|
9100 16738.478 0 0 5269.5208 12.011684
|
||||||
|
9150 16738.479 0 0 5269.521 12.011701
|
||||||
|
9200 16738.479 0 0 5269.5212 12.011722
|
||||||
|
9250 16738.479 0 0 5269.5213 12.011738
|
||||||
|
9300 16738.48 0 0 5269.5214 12.011746
|
||||||
|
9350 16738.48 0 0 5269.5214 12.011744
|
||||||
|
9400 16738.48 0 0 5269.5215 12.011732
|
||||||
|
9450 16738.48 0 0 5269.5216 12.011715
|
||||||
|
9500 16738.481 -0.00037652439 0 5269.5216 12.011692
|
||||||
|
9550 16738.493 -0.0053156161 0 5269.5203 12.011611
|
||||||
|
9600 16738.549 -0.026814371 0 5269.5163 12.011415
|
||||||
|
9650 16738.765 -0.10191523 0 5269.5092 12.011013
|
||||||
|
9700 16735.041 1.0589894 0 5269.4979 12.062708
|
||||||
|
9750 16738.013 0.13550084 0 5269.5101 11.407245
|
||||||
|
9800 16738.512 -0.011620328 0 5269.5201 11.394973
|
||||||
|
9850 16738.489 -0.00067270545 0 5269.5237 11.395098
|
||||||
|
9900 16738.489 -0.00024984574 0 5269.5242 11.395084
|
||||||
|
9950 16738.49 0 0 5269.5245 11.395076
|
||||||
|
10000 16738.49 0 0 5269.5246 11.395075
|
||||||
|
Loop time of 0.169414 on 4 procs for 10000 steps with 81 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.00268364 (1.58408)
|
||||||
|
Neigh time (%) = 0.0107116 (6.32272)
|
||||||
|
Comm time (%) = 0.0728465 (42.9992)
|
||||||
|
Outpt time (%) = 0.00383919 (2.26617)
|
||||||
|
Other time (%) = 0.0793326 (46.8278)
|
||||||
|
|
||||||
|
Nlocal: 20.25 ave 38 max 3 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
Nghost: 27.25 ave 48 max 13 min
|
||||||
|
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 998
|
||||||
|
Dangerous builds = 997
|
||||||
310
examples/rigid/log.rigid.poems.18Feb13.linux.1
Normal file
310
examples/rigid/log.rigid.poems.18Feb13.linux.1
Normal file
@ -0,0 +1,310 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Simple rigid body system
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
|
||||||
|
read_data data.rigid
|
||||||
|
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
81 atoms
|
||||||
|
|
||||||
|
velocity all create 100.0 4928459
|
||||||
|
|
||||||
|
# unconnected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 10 18
|
||||||
|
#group clump3 id <> 19 27
|
||||||
|
#group clump4 id <> 28 36
|
||||||
|
#group clump5 id <> 37 45
|
||||||
|
#group clump6 id <> 46 54
|
||||||
|
#group clump7 id <> 55 63
|
||||||
|
#group clump8 id <> 64 72
|
||||||
|
#group clump9 id <> 73 81
|
||||||
|
|
||||||
|
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
# 1 chain of connected bodies
|
||||||
|
|
||||||
|
group clump1 id <> 1 9
|
||||||
|
9 atoms in group clump1
|
||||||
|
group clump2 id <> 9 18
|
||||||
|
10 atoms in group clump2
|
||||||
|
group clump3 id <> 18 27
|
||||||
|
10 atoms in group clump3
|
||||||
|
group clump4 id <> 27 36
|
||||||
|
10 atoms in group clump4
|
||||||
|
group clump5 id <> 36 45
|
||||||
|
10 atoms in group clump5
|
||||||
|
group clump6 id <> 45 54
|
||||||
|
10 atoms in group clump6
|
||||||
|
group clump7 id <> 54 63
|
||||||
|
10 atoms in group clump7
|
||||||
|
group clump8 id <> 63 72
|
||||||
|
10 atoms in group clump8
|
||||||
|
group clump9 id <> 72 81
|
||||||
|
10 atoms in group clump9
|
||||||
|
|
||||||
|
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||||
|
1 clusters, 9 bodies, 8 joints, 81 atoms
|
||||||
|
|
||||||
|
# 2 chains of connected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 9 18
|
||||||
|
#group clump3 id <> 18 27
|
||||||
|
#group clump4 id <> 27 36
|
||||||
|
#group clump5 id <> 37 45
|
||||||
|
#group clump6 id <> 45 54
|
||||||
|
#group clump7 id <> 54 63
|
||||||
|
#group clump8 id <> 63 72
|
||||||
|
#group clump9 id <> 72 81
|
||||||
|
|
||||||
|
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||||
|
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
neigh_modify exclude group clump1 clump1
|
||||||
|
neigh_modify exclude group clump2 clump2
|
||||||
|
neigh_modify exclude group clump3 clump3
|
||||||
|
neigh_modify exclude group clump4 clump4
|
||||||
|
neigh_modify exclude group clump5 clump5
|
||||||
|
neigh_modify exclude group clump6 clump6
|
||||||
|
neigh_modify exclude group clump7 clump7
|
||||||
|
neigh_modify exclude group clump8 clump8
|
||||||
|
neigh_modify exclude group clump9 clump9
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 50 dump.rigid.poems
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
thermo 50
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 1.94392 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||||
|
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||||
|
100 16777.225 888.87665 0 3685.0808 -31.828677
|
||||||
|
150 19595.365 418.45042 0 3684.3446 40.709078
|
||||||
|
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
||||||
|
250 21015.789 180.96521 0 3683.5967 -10.042469
|
||||||
|
300 20785.513 219.25314 0 3683.5053 2.6452719
|
||||||
|
350 21072.46 171.2554 0 3683.3321 7.0609024
|
||||||
|
400 19956.414 356.36381 0 3682.4328 19.320259
|
||||||
|
450 20724.42 227.73284 0 3681.8028 8.1259249
|
||||||
|
500 20152.578 322.71466 0 3681.4777 5.4929878
|
||||||
|
550 20017.022 345.29701 0 3681.4673 5.4661666
|
||||||
|
600 17897.743 698.72196 0 3681.6791 3.2854742
|
||||||
|
650 17297.758 796.60256 0 3679.5623 15.191113
|
||||||
|
700 18581.934 584.29715 0 3681.2861 5.1588289
|
||||||
|
750 21774.158 52.821062 0 3681.8474 -10.775664
|
||||||
|
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
||||||
|
850 17821.483 711.53827 0 3681.7854 7.4384278
|
||||||
|
900 21033.292 175.98127 0 3681.5299 -16.345167
|
||||||
|
950 20968.166 186.59847 0 3681.2929 -2.330456
|
||||||
|
1000 20490.66 266.19375 0 3681.3037 11.787983
|
||||||
|
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
||||||
|
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
||||||
|
1150 20849.582 206.01695 0 3680.9472 -0.86699139
|
||||||
|
1200 21815.003 45.317413 0 3681.1512 1.5988314
|
||||||
|
1250 18655.437 572.41453 0 3681.654 10.064079
|
||||||
|
1300 20780.781 217.36508 0 3680.8286 6.0538613
|
||||||
|
1350 20558.971 254.36484 0 3680.8601 -3.6773928
|
||||||
|
1400 21485.029 99.812897 0 3680.6511 -16.185475
|
||||||
|
1450 21771.107 52.159622 0 3680.6775 -2.4756668
|
||||||
|
1500 21520.948 93.50391 0 3680.3286 2.1023576
|
||||||
|
1550 21351.418 121.68135 0 3680.2511 5.5159926
|
||||||
|
1600 20778.805 216.92181 0 3680.0559 15.089192
|
||||||
|
1650 21477.637 100.21848 0 3679.8247 -1.1045589
|
||||||
|
1700 18501.336 596.47967 0 3680.0357 -15.679718
|
||||||
|
1750 18563.641 587.34804 0 3681.2882 33.532242
|
||||||
|
1800 19110.182 494.82394 0 3679.8543 18.024056
|
||||||
|
1850 21364.187 119.23612 0 3679.9339 2.5290785
|
||||||
|
1900 20146.615 322.15055 0 3679.9197 5.7314455
|
||||||
|
1950 20692.672 231.25319 0 3680.0319 4.2977815
|
||||||
|
2000 20943.904 189.11228 0 3679.7629 -22.6447
|
||||||
|
2050 19667.984 401.84213 0 3679.8394 3.6248494
|
||||||
|
2100 20280.339 299.77895 0 3679.8354 7.480669
|
||||||
|
2150 19181.64 483.55835 0 3680.4983 22.624694
|
||||||
|
2200 21300.479 130.65196 0 3680.7318 4.7093384
|
||||||
|
2250 20486.287 266.74857 0 3681.1297 -8.6495123
|
||||||
|
2300 18651.575 572.50504 0 3681.1009 -5.261082
|
||||||
|
2350 21514.238 95.495372 0 3681.2017 -9.3698609
|
||||||
|
2400 21465.082 103.76223 0 3681.2758 -29.530492
|
||||||
|
2450 20102.547 331.8625 0 3682.2869 35.630207
|
||||||
|
2500 20766.689 221.28369 0 3682.3986 -12.4229
|
||||||
|
2550 20456.257 272.87511 0 3682.2513 -22.515235
|
||||||
|
2600 21464.354 104.88637 0 3682.2788 -10.110008
|
||||||
|
2650 20885.777 201.39511 0 3682.358 5.0268371
|
||||||
|
2700 18576.387 586.63809 0 3682.7026 22.269183
|
||||||
|
2750 21023.584 178.26789 0 3682.1985 -8.8172166
|
||||||
|
2800 21363.884 121.51908 0 3682.1664 -6.913586
|
||||||
|
2850 17264.155 805.16849 0 3682.5276 29.921611
|
||||||
|
2900 19751.146 390.19286 0 3682.0506 8.8575471
|
||||||
|
2950 21171.167 153.48579 0 3682.0136 1.9171651
|
||||||
|
3000 18698.646 565.2524 0 3681.6934 -16.611709
|
||||||
|
3050 19756.096 389.49951 0 3682.1822 0.79771573
|
||||||
|
3100 20716.934 229.53125 0 3682.3536 18.675629
|
||||||
|
3150 21107.033 164.26375 0 3682.1026 6.292817
|
||||||
|
3200 21194.557 149.62327 0 3682.0495 0.40762301
|
||||||
|
3250 19019.061 511.83944 0 3681.683 -1.0191767
|
||||||
|
3300 19904.232 364.91979 0 3682.2917 1.580824
|
||||||
|
3350 19383.048 452.00672 0 3682.5146 8.9939778
|
||||||
|
3400 18629.871 577.12591 0 3682.1044 19.393397
|
||||||
|
3450 20366.419 287.55662 0 3681.9598 6.7676479
|
||||||
|
3500 20957.937 189.21014 0 3682.1996 9.17515
|
||||||
|
3550 21807.252 47.635006 0 3682.1771 2.2490841
|
||||||
|
3600 21690.617 67.029898 0 3682.1327 -1.4725416
|
||||||
|
3650 21600.202 82.085085 0 3682.1188 -3.9470263
|
||||||
|
3700 19902.074 365.09934 0 3682.1117 3.5789954
|
||||||
|
3750 20669.825 237.14074 0 3682.1116 -7.992071
|
||||||
|
3800 20226.287 311.40404 0 3682.4519 -11.829103
|
||||||
|
3850 20713.814 230.18758 0 3682.4899 -11.37713
|
||||||
|
3900 19621.738 411.85323 0 3682.1428 -0.86016858
|
||||||
|
3950 20828.921 210.87742 0 3682.3643 -1.7978283
|
||||||
|
4000 21734.525 60.230547 0 3682.6513 3.0013342
|
||||||
|
4050 19859.621 371.8688 0 3681.8056 19.53421
|
||||||
|
4100 20748.845 224.82927 0 3682.9701 -0.67873587
|
||||||
|
4150 19578.269 420.02964 0 3683.0745 4.448634
|
||||||
|
4200 19142.314 492.92862 0 3683.3143 7.5300212
|
||||||
|
4250 20189.963 318.02141 0 3683.0152 2.2489634
|
||||||
|
4300 20569.793 254.7842 0 3683.0831 2.014004
|
||||||
|
4350 21505.248 99.029749 0 3683.2377 -1.8448103
|
||||||
|
4400 21795.012 50.799563 0 3683.3016 -3.3446933
|
||||||
|
4450 21630.638 78.27653 0 3683.3829 0.97935456
|
||||||
|
4500 20485.622 268.77758 0 3683.0479 9.0931688
|
||||||
|
4550 21328.202 128.77982 0 3683.4802 6.9392514
|
||||||
|
4600 20425.456 279.4671 0 3683.7097 14.657178
|
||||||
|
4650 21734.316 61.575892 0 3683.9619 -6.1228621
|
||||||
|
4700 20377.517 287.77871 0 3684.0315 -10.350636
|
||||||
|
4750 21765.762 56.481378 0 3684.1084 -13.686961
|
||||||
|
4800 21064.967 173.07588 0 3683.9038 -3.5246286
|
||||||
|
4850 21496.739 100.96272 0 3683.7525 3.4134893
|
||||||
|
4900 21387.734 118.85944 0 3683.4818 2.7545377
|
||||||
|
4950 21606.598 82.305575 0 3683.4052 2.7661083
|
||||||
|
5000 20813.389 211.50552 0 3680.4037 -1.99709
|
||||||
|
5050 21258.837 140.0257 0 3683.1652 -4.6011608
|
||||||
|
5100 18840.1 543.32464 0 3683.3413 31.178048
|
||||||
|
5150 22005.655 16.168882 0 3683.778 -4.3729594
|
||||||
|
5200 20808.086 215.87951 0 3683.8939 7.4410336
|
||||||
|
5250 18679.669 570.83153 0 3684.1098 14.191478
|
||||||
|
5300 19753.173 391.94671 0 3684.1422 -8.5241508
|
||||||
|
5350 21608.313 82.705694 0 3684.0912 -3.6094817
|
||||||
|
5400 21488.174 102.68409 0 3684.0464 4.2600964
|
||||||
|
5450 17518.356 764.26875 0 3683.9947 -0.12243804
|
||||||
|
5500 21696.071 68.069788 0 3684.0816 -1.5476526
|
||||||
|
5550 18502.148 599.7684 0 3683.4597 37.379976
|
||||||
|
5600 18128.267 662.17376 0 3683.5516 16.554047
|
||||||
|
5650 18537.13 594.3189 0 3683.8406 12.05774
|
||||||
|
5700 20851.723 208.91824 0 3684.2053 -4.3830301
|
||||||
|
5750 20941.372 194.08984 0 3684.3185 -0.1943864
|
||||||
|
5800 20194.472 318.72727 0 3684.4726 5.154744
|
||||||
|
5850 20856.188 208.56814 0 3684.5994 3.2314482
|
||||||
|
5900 21125.245 164.07233 0 3684.9465 -0.33002911
|
||||||
|
5950 20138.458 328.54345 0 3684.9532 10.557313
|
||||||
|
6000 20981.486 188.51066 0 3685.4249 -9.0163197
|
||||||
|
6050 20822.112 215.14903 0 3685.5011 -18.139995
|
||||||
|
6100 20076.859 339.70008 0 3685.8432 -3.0307257
|
||||||
|
6150 19953.615 360.46342 0 3686.066 8.3344429
|
||||||
|
6200 20903.384 202.40101 0 3686.2984 -0.39424049
|
||||||
|
6250 21134.826 163.89116 0 3686.3621 -4.1668704
|
||||||
|
6300 21258.213 143.90658 0 3686.9422 -7.391516
|
||||||
|
6350 20373.797 291.10416 0 3686.7369 -14.895748
|
||||||
|
6400 19051.752 510.8571 0 3686.1491 -0.078518196
|
||||||
|
6450 19649.32 412.61991 0 3687.5065 -1.5921483
|
||||||
|
6500 20142.923 330.66911 0 3687.8229 6.8022912
|
||||||
|
6550 19574.327 424.60137 0 3686.9891 11.82743
|
||||||
|
6600 16105.355 1002.7817 0 3687.0076 17.558797
|
||||||
|
6650 21537.744 97.953562 0 3687.5775 2.735191
|
||||||
|
6700 16808.381 887.46461 0 3688.8614 -9.3638392
|
||||||
|
6750 16391.199 958.16942 0 3690.0359 24.040757
|
||||||
|
6800 19891.18 371.95843 0 3687.1551 -25.326616
|
||||||
|
6850 19344.505 464.12314 0 3688.2073 -16.88882
|
||||||
|
6900 21489.989 106.09106 0 3687.7559 -2.7741331
|
||||||
|
6950 19023.694 517.19865 0 3687.8143 12.795625
|
||||||
|
7000 21072.663 175.47912 0 3687.5897 -4.6260178
|
||||||
|
7050 19697.946 404.85665 0 3687.8476 0.96426982
|
||||||
|
7100 20684.854 240.16243 0 3687.638 -6.9283531
|
||||||
|
7150 20888.947 205.87412 0 3687.3653 2.4592293
|
||||||
|
7200 20709.233 235.52341 0 3687.0622 1.8850608
|
||||||
|
7250 20644.676 246.05983 0 3686.8391 -1.9432958
|
||||||
|
7300 19940.501 363.58269 0 3686.9996 8.7916219
|
||||||
|
7350 20904.854 202.70884 0 3686.8511 1.1932912
|
||||||
|
7400 19794.615 388.44762 0 3687.5502 4.2494869
|
||||||
|
7450 20398.713 287.96541 0 3687.7509 1.9565661
|
||||||
|
7500 14969.907 1195.4664 0 3690.451 61.49775
|
||||||
|
7550 20048.243 346.41733 0 3687.7911 8.8637262
|
||||||
|
7600 13724.843 1400.6649 0 3688.1386 -28.102927
|
||||||
|
7650 17323.581 800.37606 0 3687.6396 17.015401
|
||||||
|
7700 20781.624 224.2726 0 3687.8767 2.5260419
|
||||||
|
7750 19629.33 416.31516 0 3687.8702 18.39744
|
||||||
|
7800 20804.173 220.99571 0 3688.3579 11.409891
|
||||||
|
7850 20756.856 228.60421 0 3688.0803 -33.84006
|
||||||
|
7900 21716.444 68.965593 0 3688.3729 -12.291272
|
||||||
|
7950 19610.154 419.14133 0 3687.5002 1.7759679
|
||||||
|
8000 18622.409 585.42868 0 3689.1635 26.686729
|
||||||
|
8050 19777.369 392.63726 0 3688.8654 -22.209128
|
||||||
|
8100 16497.521 939.24542 0 3688.8322 -42.367659
|
||||||
|
8150 19446.13 444.3108 0 3685.3324 32.613169
|
||||||
|
8200 20411.209 286.5915 0 3688.4597 -5.2887315
|
||||||
|
8250 14328.544 1302.6847 0 3690.7753 15.143982
|
||||||
|
8300 21405.234 121.47682 0 3689.0157 -4.6378296
|
||||||
|
8350 15481.055 1109.2428 0 3689.4186 57.85088
|
||||||
|
8400 14139.682 1332.356 0 3688.9697 -0.1974486
|
||||||
|
8450 15623.736 1084.5594 0 3688.5155 37.668188
|
||||||
|
8500 18872.571 543.29677 0 3688.7253 -11.622477
|
||||||
|
8550 18568.346 594.15647 0 3688.8809 -0.53198127
|
||||||
|
8600 18857.924 546.26599 0 3689.2533 6.9976522
|
||||||
|
8650 20422.926 285.18311 0 3689.0041 -2.1124395
|
||||||
|
8700 15904.428 1038.6394 0 3689.3774 11.108432
|
||||||
|
8750 17585.096 758.32272 0 3689.172 -13.175342
|
||||||
|
8800 19561.883 429.1997 0 3689.5135 31.379344
|
||||||
|
8850 21083.378 174.46783 0 3688.3642 -1.405537
|
||||||
|
8900 21922.179 35.258703 0 3688.9551 0.92994553
|
||||||
|
8950 15270.836 1145.5748 0 3690.714 59.72214
|
||||||
|
9000 21236.73 149.52929 0 3688.9843 3.6894217
|
||||||
|
9050 20391.028 289.54828 0 3688.053 -12.318301
|
||||||
|
9100 19963.6 361.58733 0 3688.854 -1.6201635
|
||||||
|
9150 20852.5 213.26173 0 3688.6783 3.4781812
|
||||||
|
9200 17559.276 763.58389 0 3690.13 23.653055
|
||||||
|
9250 20719.763 235.38861 0 3688.6825 -7.2385902
|
||||||
|
9300 20210.461 320.16875 0 3688.5789 0.71513298
|
||||||
|
9350 20589.665 256.39159 0 3688.0025 11.766742
|
||||||
|
9400 21888.845 39.743204 0 3687.884 0.2325157
|
||||||
|
9450 19995.034 355.22797 0 3687.7336 -30.801824
|
||||||
|
9500 20562.534 260.81379 0 3687.9028 7.6818244
|
||||||
|
9550 20724.259 233.42976 0 3687.4729 2.5906906
|
||||||
|
9600 21156.272 161.92778 0 3687.9731 -3.6794578
|
||||||
|
9650 15407.774 1117.1504 0 3685.1127 10.296536
|
||||||
|
9700 20086.616 339.94203 0 3687.7114 6.85039
|
||||||
|
9750 21017.639 184.92766 0 3687.8675 -4.924906
|
||||||
|
9800 17788.545 723.17057 0 3687.928 19.866063
|
||||||
|
9850 21918.073 35.503859 0 3688.516 -1.9119993
|
||||||
|
9900 17765.237 727.83046 0 3688.7033 19.055502
|
||||||
|
9950 21306.635 137.72864 0 3688.8345 -5.5977574
|
||||||
|
10000 21575.787 92.853786 0 3688.8182 -4.0094168
|
||||||
|
Loop time of 3.46636 on 1 procs for 10000 steps with 81 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.153362 (4.42429)
|
||||||
|
Neigh time (%) = 0.0939829 (2.71129)
|
||||||
|
Comm time (%) = 0.0105836 (0.305325)
|
||||||
|
Outpt time (%) = 0.00204635 (0.0590345)
|
||||||
|
Other time (%) = 3.20638 (92.5001)
|
||||||
|
|
||||||
|
Nlocal: 81 ave 81 max 81 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 56 ave 56 max 56 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 750 ave 750 max 750 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 750
|
||||||
|
Ave neighs/atom = 9.25926
|
||||||
|
Neighbor list builds = 990
|
||||||
|
Dangerous builds = 927
|
||||||
310
examples/rigid/log.rigid.poems.18Feb13.linux.4
Normal file
310
examples/rigid/log.rigid.poems.18Feb13.linux.4
Normal file
@ -0,0 +1,310 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Simple rigid body system
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
|
||||||
|
read_data data.rigid
|
||||||
|
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
81 atoms
|
||||||
|
|
||||||
|
velocity all create 100.0 4928459
|
||||||
|
|
||||||
|
# unconnected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 10 18
|
||||||
|
#group clump3 id <> 19 27
|
||||||
|
#group clump4 id <> 28 36
|
||||||
|
#group clump5 id <> 37 45
|
||||||
|
#group clump6 id <> 46 54
|
||||||
|
#group clump7 id <> 55 63
|
||||||
|
#group clump8 id <> 64 72
|
||||||
|
#group clump9 id <> 73 81
|
||||||
|
|
||||||
|
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
# 1 chain of connected bodies
|
||||||
|
|
||||||
|
group clump1 id <> 1 9
|
||||||
|
9 atoms in group clump1
|
||||||
|
group clump2 id <> 9 18
|
||||||
|
10 atoms in group clump2
|
||||||
|
group clump3 id <> 18 27
|
||||||
|
10 atoms in group clump3
|
||||||
|
group clump4 id <> 27 36
|
||||||
|
10 atoms in group clump4
|
||||||
|
group clump5 id <> 36 45
|
||||||
|
10 atoms in group clump5
|
||||||
|
group clump6 id <> 45 54
|
||||||
|
10 atoms in group clump6
|
||||||
|
group clump7 id <> 54 63
|
||||||
|
10 atoms in group clump7
|
||||||
|
group clump8 id <> 63 72
|
||||||
|
10 atoms in group clump8
|
||||||
|
group clump9 id <> 72 81
|
||||||
|
10 atoms in group clump9
|
||||||
|
|
||||||
|
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||||
|
1 clusters, 9 bodies, 8 joints, 81 atoms
|
||||||
|
|
||||||
|
# 2 chains of connected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 9 18
|
||||||
|
#group clump3 id <> 18 27
|
||||||
|
#group clump4 id <> 27 36
|
||||||
|
#group clump5 id <> 37 45
|
||||||
|
#group clump6 id <> 45 54
|
||||||
|
#group clump7 id <> 54 63
|
||||||
|
#group clump8 id <> 63 72
|
||||||
|
#group clump9 id <> 72 81
|
||||||
|
|
||||||
|
#fix 1 all poems group clump1 clump2 clump3 clump4
|
||||||
|
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
neigh_modify exclude group clump1 clump1
|
||||||
|
neigh_modify exclude group clump2 clump2
|
||||||
|
neigh_modify exclude group clump3 clump3
|
||||||
|
neigh_modify exclude group clump4 clump4
|
||||||
|
neigh_modify exclude group clump5 clump5
|
||||||
|
neigh_modify exclude group clump6 clump6
|
||||||
|
neigh_modify exclude group clump7 clump7
|
||||||
|
neigh_modify exclude group clump8 clump8
|
||||||
|
neigh_modify exclude group clump9 clump9
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 50 dump.rigid.poems
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
thermo 50
|
||||||
|
run 10000
|
||||||
|
Memory usage per processor = 1.90508 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
||||||
|
50 13679.637 1404.2468 0 3684.1863 12.446066
|
||||||
|
100 16777.225 888.87665 0 3685.0808 -31.828677
|
||||||
|
150 19595.365 418.45042 0 3684.3446 40.709078
|
||||||
|
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
||||||
|
250 21015.789 180.96521 0 3683.5967 -10.042469
|
||||||
|
300 20785.513 219.25314 0 3683.5053 2.6452719
|
||||||
|
350 21072.46 171.2554 0 3683.3321 7.0609024
|
||||||
|
400 19956.414 356.36381 0 3682.4328 19.320259
|
||||||
|
450 20724.42 227.73284 0 3681.8028 8.1259249
|
||||||
|
500 20152.578 322.71466 0 3681.4777 5.4929878
|
||||||
|
550 20017.022 345.29701 0 3681.4673 5.4661666
|
||||||
|
600 17897.743 698.72196 0 3681.6791 3.2854742
|
||||||
|
650 17297.758 796.60256 0 3679.5623 15.191113
|
||||||
|
700 18581.934 584.29715 0 3681.2861 5.1588289
|
||||||
|
750 21774.158 52.821062 0 3681.8474 -10.775664
|
||||||
|
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
||||||
|
850 17821.483 711.53827 0 3681.7854 7.4384277
|
||||||
|
900 21033.292 175.98127 0 3681.5299 -16.345167
|
||||||
|
950 20968.166 186.59847 0 3681.2929 -2.330456
|
||||||
|
1000 20490.66 266.19375 0 3681.3037 11.787983
|
||||||
|
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
||||||
|
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
||||||
|
1150 20849.582 206.01695 0 3680.9472 -0.86699149
|
||||||
|
1200 21815.003 45.317415 0 3681.1512 1.5988314
|
||||||
|
1250 18655.437 572.41453 0 3681.654 10.064078
|
||||||
|
1300 20780.781 217.36506 0 3680.8286 6.0538616
|
||||||
|
1350 20558.971 254.36482 0 3680.8601 -3.6773956
|
||||||
|
1400 21485.029 99.812922 0 3680.6511 -16.185473
|
||||||
|
1450 21771.107 52.159608 0 3680.6775 -2.4756674
|
||||||
|
1500 21520.948 93.503928 0 3680.3286 2.1023577
|
||||||
|
1550 21351.418 121.68138 0 3680.2511 5.515995
|
||||||
|
1600 20778.805 216.92177 0 3680.0559 15.089187
|
||||||
|
1650 21477.638 100.21835 0 3679.8247 -1.1045756
|
||||||
|
1700 18501.339 596.47913 0 3680.0357 -15.679677
|
||||||
|
1750 18563.642 587.34787 0 3681.2882 33.532207
|
||||||
|
1800 19110.186 494.82333 0 3679.8543 18.024046
|
||||||
|
1850 21364.191 119.23538 0 3679.9339 2.5291119
|
||||||
|
1900 20146.628 322.14841 0 3679.9197 5.7313081
|
||||||
|
1950 20692.671 231.25336 0 3680.0319 4.2977737
|
||||||
|
2000 20943.904 189.11227 0 3679.7629 -22.645146
|
||||||
|
2050 19668.063 401.82894 0 3679.8394 3.6252006
|
||||||
|
2100 20280.448 299.76054 0 3679.8353 7.4807993
|
||||||
|
2150 19181.869 483.52061 0 3680.4987 22.620257
|
||||||
|
2200 21300.14 130.70883 0 3680.7322 4.710318
|
||||||
|
2250 20486.992 266.63125 0 3681.1299 -8.6453582
|
||||||
|
2300 18653.249 572.22692 0 3681.1018 -5.2639533
|
||||||
|
2350 21513.474 95.623043 0 3681.2021 -9.3615923
|
||||||
|
2400 21466.352 103.55115 0 3681.2765 -29.563489
|
||||||
|
2450 20099.92 332.30226 0 3682.2888 35.75288
|
||||||
|
2500 20764.233 221.69469 0 3682.4003 -12.472324
|
||||||
|
2550 20434.265 276.55013 0 3682.261 -22.406554
|
||||||
|
2600 21466.593 104.51528 0 3682.2808 -10.076416
|
||||||
|
2650 20808.645 214.25423 0 3682.3618 5.1518496
|
||||||
|
2700 18565.645 588.3715 0 3682.6457 22.26312
|
||||||
|
2750 20753.062 223.37556 0 3682.2193 -7.8155982
|
||||||
|
2800 20986.776 184.39985 0 3682.1958 -7.0608776
|
||||||
|
2850 16721.211 895.59298 0 3682.4615 33.619161
|
||||||
|
2900 19294.24 466.43871 0 3682.1454 8.0033435
|
||||||
|
2950 20471.71 270.09532 0 3682.047 2.5545202
|
||||||
|
3000 20609.248 247.27073 0 3682.1453 -1.8817723
|
||||||
|
3050 18576.568 586.31423 0 3682.4089 -1.7806882
|
||||||
|
3100 19790.767 383.54865 0 3682.0099 -6.0384293
|
||||||
|
3150 20941.678 191.88039 0 3682.16 4.7195299
|
||||||
|
3200 20187.734 317.22178 0 3681.8441 7.1381064
|
||||||
|
3250 19982.327 351.80543 0 3682.1932 -10.356822
|
||||||
|
3300 19720.165 395.60482 0 3682.299 12.415019
|
||||||
|
3350 20008.047 347.27468 0 3681.9491 5.0458582
|
||||||
|
3400 20411.522 280.16521 0 3682.0855 -7.1769483
|
||||||
|
3450 20046.145 341.27051 0 3682.2947 0.22584972
|
||||||
|
3500 17937.429 692.9726 0 3682.544 16.131523
|
||||||
|
3550 18771.683 553.86993 0 3682.4837 -1.5944448
|
||||||
|
3600 19901.288 364.81878 0 3681.7001 -24.39551
|
||||||
|
3650 20746.323 224.83374 0 3682.5543 -7.6981313
|
||||||
|
3700 21681.686 68.935986 0 3682.5503 -5.7316854
|
||||||
|
3750 21130.966 160.34639 0 3682.174 2.5404231
|
||||||
|
3800 19573.729 419.87434 0 3682.1625 10.483835
|
||||||
|
3850 19672.797 403.73028 0 3682.5297 7.9092657
|
||||||
|
3900 19429.209 444.39996 0 3682.6014 4.6871663
|
||||||
|
3950 18794.538 550.12554 0 3682.5485 -3.4850598
|
||||||
|
4000 18356.499 622.71257 0 3682.1291 21.961288
|
||||||
|
4050 18499.159 599.5728 0 3682.7659 9.7197804
|
||||||
|
4100 18893.082 533.58148 0 3682.4285 7.1537738
|
||||||
|
4150 18555.438 590.46012 0 3683.0331 -5.9854705
|
||||||
|
4200 20095.772 332.86056 0 3682.1558 6.0048046
|
||||||
|
4250 21395.629 117.09714 0 3683.0352 -12.849296
|
||||||
|
4300 20642.157 242.80387 0 3683.1634 -7.1285142
|
||||||
|
4350 16782.008 886.90013 0 3683.9014 59.279202
|
||||||
|
4400 21722.722 63.477041 0 3683.9307 -6.7708918
|
||||||
|
4450 21483.705 103.77396 0 3684.3914 -14.801558
|
||||||
|
4500 18637.223 577.90593 0 3684.1097 -5.399645
|
||||||
|
4550 21501.072 101.01026 0 3684.5223 -0.2687012
|
||||||
|
4600 21419.25 114.67746 0 3684.5525 -5.1248351
|
||||||
|
4650 19532.212 428.88221 0 3684.251 -13.937733
|
||||||
|
4700 19108.648 500.22789 0 3685.0025 0.72814013
|
||||||
|
4750 21304.939 134.30984 0 3685.133 -10.419682
|
||||||
|
4800 21011.564 183.12003 0 3685.0474 -0.21596054
|
||||||
|
4850 21288.378 137.28914 0 3685.3522 -3.783224
|
||||||
|
4900 20238.761 312.44314 0 3685.57 -0.89650269
|
||||||
|
4950 20973.64 190.4195 0 3686.0262 2.3977528
|
||||||
|
5000 20982.662 188.75492 0 3685.8652 -10.898981
|
||||||
|
5050 20287.196 304.79028 0 3685.9895 7.9988821
|
||||||
|
5100 20161.046 325.98224 0 3686.1566 11.304549
|
||||||
|
5150 20768.1 224.94586 0 3686.2959 -11.679983
|
||||||
|
5200 20550.091 261.40569 0 3686.4209 -3.8503144
|
||||||
|
5250 20274.307 307.08369 0 3686.1349 3.2350203
|
||||||
|
5300 21107.734 168.31547 0 3686.2711 -2.7299125
|
||||||
|
5350 21575.088 90.511714 0 3686.3597 -23.416041
|
||||||
|
5400 19335.208 463.98466 0 3686.5193 1.1686111
|
||||||
|
5450 20334.202 297.13584 0 3686.1696 7.9612042
|
||||||
|
5500 18596.894 586.39323 0 3685.8756 19.42362
|
||||||
|
5550 16402.199 953.72484 0 3687.4247 -7.6804149
|
||||||
|
5600 19716.462 400.17421 0 3686.2512 0.73274328
|
||||||
|
5650 19794.552 387.60203 0 3686.694 7.4829917
|
||||||
|
5700 21404.995 119.38491 0 3686.884 1.1256427
|
||||||
|
5750 21737.498 64.038982 0 3686.9553 0.66497166
|
||||||
|
5800 21196.338 153.70183 0 3686.4248 -4.0562788
|
||||||
|
5850 18817.877 550.28735 0 3686.6001 15.517346
|
||||||
|
5900 20855.92 210.47881 0 3686.4654 -6.7252193
|
||||||
|
5950 18187.477 655.72108 0 3686.9673 -5.840425
|
||||||
|
6000 21574.226 91.415225 0 3687.1196 -4.1947877
|
||||||
|
6050 20647.597 245.36705 0 3686.6333 -4.2710188
|
||||||
|
6100 20195.663 320.68953 0 3686.6333 1.9183471
|
||||||
|
6150 19569.943 425.30544 0 3686.9627 -2.0191803
|
||||||
|
6200 21009.348 185.15969 0 3686.7176 -1.5383241
|
||||||
|
6250 21311.107 135.08699 0 3686.9382 -8.4198399
|
||||||
|
6300 18617.034 583.66046 0 3686.4994 11.716969
|
||||||
|
6350 19818.978 382.62883 0 3685.7919 4.9679172
|
||||||
|
6400 21403.509 119.46416 0 3686.7156 -1.3369474
|
||||||
|
6450 16394.437 955.35248 0 3687.7587 22.900909
|
||||||
|
6500 15570.429 1095.0835 0 3690.155 -24.50813
|
||||||
|
6550 20905.847 202.70205 0 3687.0099 -5.4533991
|
||||||
|
6600 20419.664 282.65592 0 3685.9333 -1.0348411
|
||||||
|
6650 16008.949 1023.4924 0 3691.6506 48.451181
|
||||||
|
6700 18929.104 531.79459 0 3686.6452 8.487112
|
||||||
|
6750 20317.67 301.1228 0 3687.4011 -9.6972866
|
||||||
|
6800 21238.238 147.54216 0 3687.2486 -4.457873
|
||||||
|
6850 19469.334 441.11845 0 3686.0075 29.322933
|
||||||
|
6900 20880.087 207.70983 0 3687.7244 -4.1197403
|
||||||
|
6950 20864.561 210.00891 0 3687.4358 -9.4014401
|
||||||
|
7000 21701.899 70.744638 0 3687.7278 2.6762921
|
||||||
|
7050 18936.455 531.70563 0 3687.7815 29.134314
|
||||||
|
7100 21418.983 118.08942 0 3687.9199 0.64845095
|
||||||
|
7150 21271.75 142.65664 0 3687.9482 -6.1860835
|
||||||
|
7200 21584.017 90.531714 0 3687.8679 -15.915843
|
||||||
|
7250 20478.212 274.65055 0 3687.6858 3.5293379
|
||||||
|
7300 20787.975 223.07914 0 3687.7416 8.3746157
|
||||||
|
7350 21169.849 159.84727 0 3688.1554 4.806229
|
||||||
|
7400 18050.739 679.46766 0 3687.9242 0.1356599
|
||||||
|
7450 21759.344 61.894907 0 3688.4523 -6.0686382
|
||||||
|
7500 20115.323 334.36139 0 3686.9153 -3.9834726
|
||||||
|
7550 21513.687 103.04204 0 3688.6565 -3.6546291
|
||||||
|
7600 20396.612 289.44922 0 3688.8845 8.3149013
|
||||||
|
7650 19954.93 363.06299 0 3688.8846 6.7857536
|
||||||
|
7700 20579.453 259.44475 0 3689.3535 -13.300779
|
||||||
|
7750 21435.784 117.44734 0 3690.078 -3.5454036
|
||||||
|
7800 19676.963 410.82634 0 3690.3202 16.17995
|
||||||
|
7850 22001.763 23.427845 0 3690.3883 -3.2253193
|
||||||
|
7900 21367.244 128.97238 0 3690.1797 -10.139451
|
||||||
|
7950 21835.619 51.102569 0 3690.3723 -6.9113133
|
||||||
|
8000 21081.866 176.87472 0 3690.519 -3.400648
|
||||||
|
8050 17587.847 759.00567 0 3690.3134 42.149831
|
||||||
|
8100 20622.874 253.16935 0 3690.3149 -1.0529121
|
||||||
|
8150 18826.468 552.8081 0 3690.5528 -26.78369
|
||||||
|
8200 19639.531 417.23576 0 3690.491 11.18475
|
||||||
|
8250 18736.82 568.57113 0 3691.3744 6.4120512
|
||||||
|
8300 21628.735 86.117146 0 3690.9062 -15.136564
|
||||||
|
8350 21300.133 140.75663 0 3690.7788 -1.3028295
|
||||||
|
8400 20100.75 340.28553 0 3690.4105 2.3621868
|
||||||
|
8450 20330.628 301.64835 0 3690.0863 -6.9035421
|
||||||
|
8500 21379.743 126.87873 0 3690.1693 -0.67103323
|
||||||
|
8550 21693.455 74.592469 0 3690.1683 -6.6175553
|
||||||
|
8600 20824.252 219.41263 0 3690.1212 1.7682173
|
||||||
|
8650 20289.679 308.59538 0 3690.2085 11.354028
|
||||||
|
8700 21803.688 56.071063 0 3690.0191 -2.6145414
|
||||||
|
8750 21111.316 171.22439 0 3689.777 6.7898851
|
||||||
|
8800 20775.535 227.17109 0 3689.7603 9.4162984
|
||||||
|
8850 19043.442 515.72721 0 3689.6343 5.3736614
|
||||||
|
8900 21157.163 163.34868 0 3689.5426 1.4354174
|
||||||
|
8950 20978.891 192.95509 0 3689.437 0.96560879
|
||||||
|
9000 21292.787 140.85118 0 3689.6489 -8.9387525
|
||||||
|
9050 20239.076 316.1505 0 3689.3299 8.0442974
|
||||||
|
9100 19869.892 377.60414 0 3689.2529 -7.7929877
|
||||||
|
9150 21454.531 113.72022 0 3689.4753 -13.322839
|
||||||
|
9200 17967.414 695.13611 0 3689.705 5.5120587
|
||||||
|
9250 20511.881 271.10991 0 3689.7567 7.4880289
|
||||||
|
9300 19920.611 369.49427 0 3689.5961 20.373053
|
||||||
|
9350 20461.102 279.43877 0 3689.6224 10.339057
|
||||||
|
9400 20099.827 339.51057 0 3689.4817 6.7892922
|
||||||
|
9450 19918.317 369.41224 0 3689.1318 10.326641
|
||||||
|
9500 21020.607 186.56179 0 3689.9963 7.3622937
|
||||||
|
9550 21179.796 160.20422 0 3690.1702 -1.0782427
|
||||||
|
9600 21518.982 104.08914 0 3690.5861 -5.3790399
|
||||||
|
9650 21206.19 156.4724 0 3690.8374 1.6109043
|
||||||
|
9700 21452.317 115.4785 0 3690.8646 -6.2719599
|
||||||
|
9750 19577.709 427.73595 0 3690.6875 -5.943044
|
||||||
|
9800 15600.07 1090.9222 0 3690.9338 12.384319
|
||||||
|
9850 18256.931 647.85044 0 3690.6723 3.3325276
|
||||||
|
9900 20351.693 298.44268 0 3690.3914 1.2947227
|
||||||
|
9950 21085.505 176.1557 0 3690.4065 -6.3748251
|
||||||
|
10000 18801.541 557.05356 0 3690.6438 -8.7522263
|
||||||
|
Loop time of 3.61445 on 4 procs for 10000 steps with 81 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0403561 (1.11652)
|
||||||
|
Neigh time (%) = 0.0269939 (0.746835)
|
||||||
|
Comm time (%) = 0.19838 (5.48855)
|
||||||
|
Outpt time (%) = 0.00494462 (0.136802)
|
||||||
|
Other time (%) = 3.34377 (92.5113)
|
||||||
|
|
||||||
|
Nlocal: 20.25 ave 79 max 0 min
|
||||||
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||||
|
Nghost: 46.25 ave 68 max 12 min
|
||||||
|
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||||
|
Neighs: 181.5 ave 722 max 0 min
|
||||||
|
Histogram: 3 0 0 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 726
|
||||||
|
Ave neighs/atom = 8.96296
|
||||||
|
Neighbor list builds = 990
|
||||||
|
Dangerous builds = 920
|
||||||
314
examples/rigid/log.rigid.poems2.18Feb13.linux.1
Normal file
314
examples/rigid/log.rigid.poems2.18Feb13.linux.1
Normal file
@ -0,0 +1,314 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Simple rigid body system
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
|
||||||
|
read_data data.rigid
|
||||||
|
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
81 atoms
|
||||||
|
|
||||||
|
velocity all create 100.0 4928459
|
||||||
|
|
||||||
|
# unconnected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 10 18
|
||||||
|
#group clump3 id <> 19 27
|
||||||
|
#group clump4 id <> 28 36
|
||||||
|
#group clump5 id <> 37 45
|
||||||
|
#group clump6 id <> 46 54
|
||||||
|
#group clump7 id <> 55 63
|
||||||
|
#group clump8 id <> 64 72
|
||||||
|
#group clump9 id <> 73 81
|
||||||
|
|
||||||
|
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
# 1 chain of connected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 9 18
|
||||||
|
#group clump3 id <> 18 27
|
||||||
|
#group clump4 id <> 27 36
|
||||||
|
#group clump5 id <> 36 45
|
||||||
|
#group clump6 id <> 45 54
|
||||||
|
#group clump7 id <> 54 63
|
||||||
|
#group clump8 id <> 63 72
|
||||||
|
#group clump9 id <> 72 81
|
||||||
|
|
||||||
|
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
# 2 chains of connected bodies
|
||||||
|
|
||||||
|
group clump1 id <> 1 9
|
||||||
|
9 atoms in group clump1
|
||||||
|
group clump2 id <> 9 18
|
||||||
|
10 atoms in group clump2
|
||||||
|
group clump3 id <> 18 27
|
||||||
|
10 atoms in group clump3
|
||||||
|
group clump4 id <> 27 36
|
||||||
|
10 atoms in group clump4
|
||||||
|
group clump5 id <> 37 45
|
||||||
|
9 atoms in group clump5
|
||||||
|
group clump6 id <> 45 54
|
||||||
|
10 atoms in group clump6
|
||||||
|
group clump7 id <> 54 63
|
||||||
|
10 atoms in group clump7
|
||||||
|
group clump8 id <> 63 72
|
||||||
|
10 atoms in group clump8
|
||||||
|
group clump9 id <> 72 81
|
||||||
|
10 atoms in group clump9
|
||||||
|
|
||||||
|
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||||
|
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||||
|
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||||
|
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||||
|
|
||||||
|
neigh_modify exclude group clump1 clump1
|
||||||
|
neigh_modify exclude group clump2 clump2
|
||||||
|
neigh_modify exclude group clump3 clump3
|
||||||
|
neigh_modify exclude group clump4 clump4
|
||||||
|
neigh_modify exclude group clump5 clump5
|
||||||
|
neigh_modify exclude group clump6 clump6
|
||||||
|
neigh_modify exclude group clump7 clump7
|
||||||
|
neigh_modify exclude group clump8 clump8
|
||||||
|
neigh_modify exclude group clump9 clump9
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 50 dump.rigid.poems2
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
thermo 50
|
||||||
|
run 10000
|
||||||
|
WARNING: More than one fix poems (fix_poems.cpp:332)
|
||||||
|
WARNING: More than one fix poems (fix_poems.cpp:332)
|
||||||
|
WARNING: One or more atoms are time integrated more than once (modify.cpp:220)
|
||||||
|
Memory usage per processor = 2.29003 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||||
|
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||||
|
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||||
|
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||||
|
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||||
|
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||||
|
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||||
|
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||||
|
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||||
|
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||||
|
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||||
|
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||||
|
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||||
|
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||||
|
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||||
|
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||||
|
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||||
|
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||||
|
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||||
|
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||||
|
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||||
|
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||||
|
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||||
|
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||||
|
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||||
|
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||||
|
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||||
|
1350 20019.643 57.503573 0 3764.8448 0.31444672
|
||||||
|
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||||
|
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
||||||
|
1500 19223.688 204.15169 0 3764.0939 -1.613454
|
||||||
|
1550 18147.996 404.12676 0 3764.8668 8.4194769
|
||||||
|
1600 18615.043 317.42464 0 3764.6548 -2.328898
|
||||||
|
1650 20120.654 38.887941 0 3764.935 -8.7620212
|
||||||
|
1700 19450.906 162.98296 0 3765.0025 2.3254683
|
||||||
|
1750 19374.633 177.37942 0 3765.2744 8.9328782
|
||||||
|
1800 19424.403 167.93976 0 3765.0514 0.081237835
|
||||||
|
1850 17936.373 442.81943 0 3764.3699 6.6007243
|
||||||
|
1900 19982.597 64.405942 0 3764.8868 -2.953039
|
||||||
|
1950 16216.047 761.87633 0 3764.848 13.993767
|
||||||
|
2000 18584.36 322.1319 0 3763.68 7.1655723
|
||||||
|
2050 20107.967 41.025515 0 3764.723 -0.31095875
|
||||||
|
2100 20002.359 60.588285 0 3764.7288 -6.7919218
|
||||||
|
2150 16949.463 626.65155 0 3765.4411 3.5099746
|
||||||
|
2200 20010.951 58.808709 0 3764.5403 -10.862337
|
||||||
|
2250 18982.724 247.0099 0 3762.3292 -0.53785372
|
||||||
|
2300 18401.404 354.86011 0 3762.5276 1.0917872
|
||||||
|
2350 19390.477 172.95029 0 3763.7793 -3.3527625
|
||||||
|
2400 16082.495 786.07427 0 3764.3141 -16.195237
|
||||||
|
2450 18871.033 268.63511 0 3763.2709 11.187102
|
||||||
|
2500 19687.13 117.79738 0 3763.5622 4.3929264
|
||||||
|
2550 18873.431 268.30382 0 3763.3836 -5.6531376
|
||||||
|
2600 17014.989 612.51599 0 3763.44 6.3265978
|
||||||
|
2650 18779.234 286.24534 0 3763.8812 2.3814839
|
||||||
|
2700 19733.494 108.84054 0 3763.1912 -0.28455721
|
||||||
|
2750 19487.299 154.68388 0 3763.4429 -1.5938513
|
||||||
|
2800 18419.252 351.12627 0 3762.0988 20.847774
|
||||||
|
2850 18788.886 283.58089 0 3763.0043 3.0280372
|
||||||
|
2900 20110.801 39.005938 0 3763.2284 0.0030136934
|
||||||
|
2950 15582.268 877.76573 0 3763.3708 16.827059
|
||||||
|
3000 17927.524 442.93443 0 3762.8463 4.0702273
|
||||||
|
3050 19054.272 234.78929 0 3763.3582 7.6784952
|
||||||
|
3100 19318.656 185.86832 0 3763.3972 3.4909968
|
||||||
|
3150 19336.244 182.13325 0 3762.9192 -19.24283
|
||||||
|
3200 18983.457 247.36835 0 3762.8233 -5.7526831
|
||||||
|
3250 19674.232 119.66794 0 3763.0442 1.9423166
|
||||||
|
3300 16157.209 769.95841 0 3762.0342 2.80189
|
||||||
|
3350 19030.029 239.07461 0 3763.1541 7.0444034
|
||||||
|
3400 15352.517 920.23705 0 3763.2957 26.469475
|
||||||
|
3450 19113.998 223.38478 0 3763.0139 5.4622379
|
||||||
|
3500 15355.047 921.10005 0 3764.6272 12.744088
|
||||||
|
3550 18453.302 345.84221 0 3763.1203 4.3303151
|
||||||
|
3600 15805.132 835.73363 0 3762.6098 -19.192108
|
||||||
|
3650 19366.655 176.75046 0 3763.168 3.6029674
|
||||||
|
3700 17926.815 443.58998 0 3763.3705 6.3106911
|
||||||
|
3750 18145.089 402.96409 0 3763.1657 -1.4495144
|
||||||
|
3800 17128.054 590.66146 0 3762.5233 1.3740587
|
||||||
|
3850 19650.661 123.98432 0 3762.9956 -3.6403709
|
||||||
|
3900 13651.635 1236.4269 0 3764.5075 1.8197344
|
||||||
|
3950 19607.542 131.80571 0 3762.8321 -5.2300693
|
||||||
|
4000 15976.222 803.9711 0 3762.5308 5.8844711
|
||||||
|
4050 17251.262 568.38221 0 3763.0604 -27.565001
|
||||||
|
4100 18718.869 296.1222 0 3762.5795 0.24957933
|
||||||
|
4150 18981.941 247.56533 0 3762.7396 8.9334676
|
||||||
|
4200 18058.249 418.65815 0 3762.7784 -9.7406053
|
||||||
|
4250 17840.27 458.9852 0 3762.7389 -1.2566229
|
||||||
|
4300 16801.487 651.25038 0 3762.6368 20.311604
|
||||||
|
4350 19284.648 191.5548 0 3762.786 3.8849247
|
||||||
|
4400 18089.637 412.4593 0 3762.392 -0.16156227
|
||||||
|
4450 18109.553 409.19646 0 3762.8174 -6.6744782
|
||||||
|
4500 18559.157 325.84529 0 3762.7262 -3.7834397
|
||||||
|
4550 19417.817 167.1903 0 3763.0824 -1.9438809
|
||||||
|
4600 19940.102 70.544215 0 3763.1558 -6.5714777
|
||||||
|
4650 17531.219 516.03395 0 3762.5561 16.825376
|
||||||
|
4700 18330.28 368.15762 0 3762.6539 -5.8154827
|
||||||
|
4750 18059.26 418.88115 0 3763.1886 6.9154907
|
||||||
|
4800 18230.172 387.09769 0 3763.0554 -5.8764301
|
||||||
|
4850 15352.316 920.35111 0 3763.3726 -14.150721
|
||||||
|
4900 17901.178 447.18401 0 3762.217 12.995669
|
||||||
|
4950 17096.795 596.75363 0 3762.8268 6.9584988
|
||||||
|
5000 18233.348 386.97511 0 3763.521 -8.6953829
|
||||||
|
5050 19238.643 200.76564 0 3763.4773 -0.95923788
|
||||||
|
5100 18851.592 272.21836 0 3763.2539 6.6015785
|
||||||
|
5150 17618.203 500.9924 0 3763.6226 6.4089848
|
||||||
|
5200 19510.809 150.29265 0 3763.4053 -1.138488
|
||||||
|
5250 17991.038 431.73878 0 3763.4124 0.9206177
|
||||||
|
5300 16496.992 709.42568 0 3764.4241 8.328767
|
||||||
|
5350 16683.15 674.66196 0 3764.1342 -12.119189
|
||||||
|
5400 19197.624 208.27759 0 3763.3932 1.8895925
|
||||||
|
5450 16776.936 656.25236 0 3763.0923 8.3324322
|
||||||
|
5500 18314.437 372.39317 0 3763.9556 0.87158511
|
||||||
|
5550 18678.675 304.31808 0 3763.3319 8.1494425
|
||||||
|
5600 18772.959 286.93218 0 3763.406 -1.3023432
|
||||||
|
5650 15494.947 894.36223 0 3763.7968 -10.336527
|
||||||
|
5700 18507.481 336.45923 0 3763.7704 -3.8746687
|
||||||
|
5750 17082.667 600.40729 0 3763.8641 42.148906
|
||||||
|
5800 19845.873 88.449333 0 3763.611 1.7380604
|
||||||
|
5850 17992.679 431.95872 0 3763.9363 -12.928704
|
||||||
|
5900 19680.707 119.00911 0 3763.5844 -0.79613571
|
||||||
|
5950 19914.393 75.816066 0 3763.6667 5.5342994
|
||||||
|
6000 19142.271 218.80112 0 3763.6661 7.4018805
|
||||||
|
6050 17025.724 611.14107 0 3764.053 -6.1043602
|
||||||
|
6100 18966.612 250.76138 0 3763.0969 1.1322144
|
||||||
|
6150 17451.81 531.32734 0 3763.144 -6.5894955
|
||||||
|
6200 16334.478 739.3296 0 3764.233 -27.518822
|
||||||
|
6250 18790.228 283.56338 0 3763.2353 -7.8911412
|
||||||
|
6300 18163.654 399.45237 0 3763.092 -0.20584174
|
||||||
|
6350 18674.03 305.36153 0 3763.5151 -10.44952
|
||||||
|
6400 19677.482 119.8165 0 3763.7947 4.767842
|
||||||
|
6450 19606.353 133.20697 0 3764.0132 3.1402747
|
||||||
|
6500 18685.174 303.25291 0 3763.4703 1.219211
|
||||||
|
6550 18842.997 274.29542 0 3763.7394 -3.0675196
|
||||||
|
6600 18984.844 247.94633 0 3763.6582 3.2871433
|
||||||
|
6650 19270.874 194.75275 0 3763.4332 2.0520948
|
||||||
|
6700 16730.98 665.42234 0 3763.752 24.63305
|
||||||
|
6750 18240.959 385.54575 0 3763.5012 9.3542656
|
||||||
|
6800 19212.072 205.42671 0 3763.2178 -4.7707967
|
||||||
|
6850 19428.264 165.41827 0 3763.2449 -5.9896144
|
||||||
|
6900 16510.385 705.90782 0 3763.3866 -4.5120114
|
||||||
|
6950 18469.724 342.72852 0 3763.0477 1.5930349
|
||||||
|
7000 19023.531 240.06714 0 3762.9432 0.97630625
|
||||||
|
7050 19981.38 63.051871 0 3763.3075 1.1975773
|
||||||
|
7100 18884.497 266.0407 0 3763.1698 5.014732
|
||||||
|
7150 20007.363 58.305336 0 3763.3725 -3.8475432
|
||||||
|
7200 19060.008 233.74726 0 3763.3784 -7.355987
|
||||||
|
7250 19587.118 136.14609 0 3763.3902 -0.071525055
|
||||||
|
7300 18255.08 382.9175 0 3763.4878 8.3070642
|
||||||
|
7350 19840.127 89.391828 0 3763.4894 3.0925365
|
||||||
|
7400 19081.218 229.96717 0 3763.5261 -0.088491483
|
||||||
|
7450 19495.919 153.12566 0 3763.481 7.3486168
|
||||||
|
7500 18103.878 410.89471 0 3763.4647 8.253657
|
||||||
|
7550 18818.034 278.46924 0 3763.2904 -6.6529064
|
||||||
|
7600 16900.909 634.03412 0 3763.8321 24.447016
|
||||||
|
7650 19309.193 187.4356 0 3763.2121 5.0831969
|
||||||
|
7700 17040.81 608.00812 0 3763.7136 -4.5789647
|
||||||
|
7750 19420.333 167.12363 0 3763.4815 4.3678178
|
||||||
|
7800 19164.248 214.10676 0 3763.0416 0.12405627
|
||||||
|
7850 19137.03 219.31269 0 3763.2071 -6.7131335
|
||||||
|
7900 19606.78 132.67382 0 3763.5591 -4.5096484
|
||||||
|
7950 18593.444 319.64585 0 3762.8763 -4.9001288
|
||||||
|
8000 19288.423 191.51728 0 3763.4475 3.8370068
|
||||||
|
8050 19132.57 220.46289 0 3763.5314 -1.3284232
|
||||||
|
8100 17510.857 520.52922 0 3763.2806 -4.6183989
|
||||||
|
8150 18356.887 364.17504 0 3763.5986 4.3938444
|
||||||
|
8200 19553.346 142.51623 0 3763.5063 0.93248057
|
||||||
|
8250 17919.922 444.70362 0 3763.2076 7.3984984
|
||||||
|
8300 17268.822 564.38824 0 3762.3182 24.155843
|
||||||
|
8350 19389.272 172.63516 0 3763.241 5.9225389
|
||||||
|
8400 17896.652 449.19012 0 3763.3849 0.63394353
|
||||||
|
8450 18315.977 371.4271 0 3763.2746 -33.234548
|
||||||
|
8500 16047.998 796.54623 0 3768.3978 51.901492
|
||||||
|
8550 19188.248 210.03454 0 3763.4138 -1.5401941
|
||||||
|
8600 17951.392 433.85317 0 3758.185 26.657038
|
||||||
|
8650 18678.909 304.65925 0 3763.7164 -0.5735548
|
||||||
|
8700 18473.965 342.61835 0 3763.7231 -0.39588258
|
||||||
|
8750 17278.537 562.78121 0 3762.5102 16.884408
|
||||||
|
8800 19997.623 60.585822 0 3763.8494 -2.7220886
|
||||||
|
8850 17720.683 482.98842 0 3764.5963 13.298184
|
||||||
|
8900 19450.503 162.05753 0 3764.0025 -5.0266355
|
||||||
|
8950 20065.748 48.178324 0 3764.0575 -3.298456
|
||||||
|
9000 18411.075 354.70332 0 3764.1617 2.5439463
|
||||||
|
9050 19835.128 90.878715 0 3764.0505 -2.4322016
|
||||||
|
9100 19486.363 155.54042 0 3764.1261 -5.332552
|
||||||
|
9150 19203.984 207.95102 0 3764.2443 3.1640673
|
||||||
|
9200 18048.222 421.26909 0 3763.5324 23.881772
|
||||||
|
9250 19682.985 119.25528 0 3764.2524 1.533906
|
||||||
|
9300 19857.159 86.947891 0 3764.1996 -4.5024234
|
||||||
|
9350 20060.359 49.452616 0 3764.3338 -1.493574
|
||||||
|
9400 19561.395 141.85818 0 3764.3387 -3.1573118
|
||||||
|
9450 19134.008 221.07861 0 3764.4133 -0.60832086
|
||||||
|
9500 18369.624 362.74228 0 3764.5244 -0.37049085
|
||||||
|
9550 18146.354 404.01981 0 3764.4558 10.150467
|
||||||
|
9600 15002.89 991.64237 0 3769.9553 51.550272
|
||||||
|
9650 18607.005 318.66284 0 3764.4045 3.3985276
|
||||||
|
9700 18489.496 340.51647 0 3764.4972 2.941698
|
||||||
|
9750 19635.157 128.29122 0 3764.4315 -14.101437
|
||||||
|
9800 18284.554 378.61 0 3764.6385 -7.2125841
|
||||||
|
9850 17756.297 476.00442 0 3764.2076 -4.4238573
|
||||||
|
9900 18996.512 246.68301 0 3764.5557 -5.0986512
|
||||||
|
9950 19432.438 165.78467 0 3764.3843 -3.7163888
|
||||||
|
10000 19336.629 183.60921 0 3764.4664 -0.93973872
|
||||||
|
Loop time of 3.66627 on 1 procs for 10000 steps with 81 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.114009 (3.10966)
|
||||||
|
Neigh time (%) = 0.0713215 (1.94534)
|
||||||
|
Comm time (%) = 0.0131958 (0.359923)
|
||||||
|
Outpt time (%) = 0.00205278 (0.055991)
|
||||||
|
Other time (%) = 3.4657 (94.5291)
|
||||||
|
|
||||||
|
Nlocal: 81 ave 81 max 81 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 69 ave 69 max 69 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 636 ave 636 max 636 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 636
|
||||||
|
Ave neighs/atom = 7.85185
|
||||||
|
Neighbor list builds = 991
|
||||||
|
Dangerous builds = 933
|
||||||
314
examples/rigid/log.rigid.poems2.18Feb13.linux.4
Normal file
314
examples/rigid/log.rigid.poems2.18Feb13.linux.4
Normal file
@ -0,0 +1,314 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# Simple rigid body system
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
pair_style lj/cut 2.5
|
||||||
|
|
||||||
|
read_data data.rigid
|
||||||
|
orthogonal box = (-12 -12 -12) to (12 12 12)
|
||||||
|
1 by 2 by 2 MPI processor grid
|
||||||
|
81 atoms
|
||||||
|
|
||||||
|
velocity all create 100.0 4928459
|
||||||
|
|
||||||
|
# unconnected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 10 18
|
||||||
|
#group clump3 id <> 19 27
|
||||||
|
#group clump4 id <> 28 36
|
||||||
|
#group clump5 id <> 37 45
|
||||||
|
#group clump6 id <> 46 54
|
||||||
|
#group clump7 id <> 55 63
|
||||||
|
#group clump8 id <> 64 72
|
||||||
|
#group clump9 id <> 73 81
|
||||||
|
|
||||||
|
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
# 1 chain of connected bodies
|
||||||
|
|
||||||
|
#group clump1 id <> 1 9
|
||||||
|
#group clump2 id <> 9 18
|
||||||
|
#group clump3 id <> 18 27
|
||||||
|
#group clump4 id <> 27 36
|
||||||
|
#group clump5 id <> 36 45
|
||||||
|
#group clump6 id <> 45 54
|
||||||
|
#group clump7 id <> 54 63
|
||||||
|
#group clump8 id <> 63 72
|
||||||
|
#group clump9 id <> 72 81
|
||||||
|
|
||||||
|
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||||
|
|
||||||
|
# 2 chains of connected bodies
|
||||||
|
|
||||||
|
group clump1 id <> 1 9
|
||||||
|
9 atoms in group clump1
|
||||||
|
group clump2 id <> 9 18
|
||||||
|
10 atoms in group clump2
|
||||||
|
group clump3 id <> 18 27
|
||||||
|
10 atoms in group clump3
|
||||||
|
group clump4 id <> 27 36
|
||||||
|
10 atoms in group clump4
|
||||||
|
group clump5 id <> 37 45
|
||||||
|
9 atoms in group clump5
|
||||||
|
group clump6 id <> 45 54
|
||||||
|
10 atoms in group clump6
|
||||||
|
group clump7 id <> 54 63
|
||||||
|
10 atoms in group clump7
|
||||||
|
group clump8 id <> 63 72
|
||||||
|
10 atoms in group clump8
|
||||||
|
group clump9 id <> 72 81
|
||||||
|
10 atoms in group clump9
|
||||||
|
|
||||||
|
fix 1 all poems group clump1 clump2 clump3 clump4
|
||||||
|
1 clusters, 4 bodies, 3 joints, 36 atoms
|
||||||
|
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
||||||
|
1 clusters, 5 bodies, 4 joints, 45 atoms
|
||||||
|
|
||||||
|
neigh_modify exclude group clump1 clump1
|
||||||
|
neigh_modify exclude group clump2 clump2
|
||||||
|
neigh_modify exclude group clump3 clump3
|
||||||
|
neigh_modify exclude group clump4 clump4
|
||||||
|
neigh_modify exclude group clump5 clump5
|
||||||
|
neigh_modify exclude group clump6 clump6
|
||||||
|
neigh_modify exclude group clump7 clump7
|
||||||
|
neigh_modify exclude group clump8 clump8
|
||||||
|
neigh_modify exclude group clump9 clump9
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 50 dump.rigid.poems2
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
|
||||||
|
#dump_modify 1 pad 5
|
||||||
|
|
||||||
|
timestep 0.0001
|
||||||
|
thermo 50
|
||||||
|
run 10000
|
||||||
|
WARNING: More than one fix poems (fix_poems.cpp:332)
|
||||||
|
WARNING: More than one fix poems (fix_poems.cpp:332)
|
||||||
|
WARNING: One or more atoms are time integrated more than once (modify.cpp:220)
|
||||||
|
Memory usage per processor = 2.24916 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
||||||
|
50 12167.633 1505.5478 0 3758.8133 35.125973
|
||||||
|
100 17556.978 512.66277 0 3763.9549 11.137534
|
||||||
|
150 19579.586 138.04942 0 3763.8987 -29.953971
|
||||||
|
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
||||||
|
250 18218.374 390.10747 0 3763.8804 13.711001
|
||||||
|
300 19383.039 174.40688 0 3763.8586 5.7240693
|
||||||
|
350 20125.986 36.972611 0 3764.0071 1.9559205
|
||||||
|
400 18888.816 266.10975 0 3764.0386 9.6362168
|
||||||
|
450 19307.656 188.2511 0 3763.743 1.9326206
|
||||||
|
500 16331.197 738.56392 0 3762.8597 9.1715579
|
||||||
|
550 19318.722 186.16172 0 3763.7027 3.0115336
|
||||||
|
600 19455.268 161.20621 0 3764.0336 0.55208034
|
||||||
|
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
||||||
|
700 17321.201 556.32471 0 3763.9545 -13.631751
|
||||||
|
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
||||||
|
800 19342.456 181.85552 0 3763.7918 8.1918726
|
||||||
|
850 19070.641 232.19342 0 3763.7936 7.3148472
|
||||||
|
900 19478.873 156.65987 0 3763.8586 2.4284987
|
||||||
|
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
||||||
|
1000 16003.749 802.39753 0 3766.0548 46.642188
|
||||||
|
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
||||||
|
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
||||||
|
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
||||||
|
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
||||||
|
1250 16459.624 717.32104 0 3765.3995 33.478127
|
||||||
|
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
||||||
|
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
||||||
|
1400 18549.582 329.31436 0 3764.4221 10.738303
|
||||||
|
1450 15163.926 957.47586 0 3765.6103 -17.92346
|
||||||
|
1500 19223.687 204.15182 0 3764.0939 -1.613452
|
||||||
|
1550 18147.996 404.12678 0 3764.8668 8.4194792
|
||||||
|
1600 18615.043 317.42471 0 3764.6548 -2.3288881
|
||||||
|
1650 20120.654 38.887882 0 3764.935 -8.7620352
|
||||||
|
1700 19450.908 162.98242 0 3765.0025 2.3254787
|
||||||
|
1750 19374.63 177.37994 0 3765.2744 8.9328764
|
||||||
|
1800 19424.404 167.93955 0 3765.0514 0.081221207
|
||||||
|
1850 17936.104 442.8692 0 3764.3699 6.6014634
|
||||||
|
1900 19982.594 64.406495 0 3764.8868 -2.9529141
|
||||||
|
1950 16215.626 761.95548 0 3764.8491 13.995806
|
||||||
|
2000 18584.494 322.10724 0 3763.6801 7.1652003
|
||||||
|
2050 20107.964 41.026031 0 3764.723 -0.31084595
|
||||||
|
2100 20002.303 60.598606 0 3764.7288 -6.7920431
|
||||||
|
2150 16950.12 626.52975 0 3765.4408 3.5077027
|
||||||
|
2200 20010.956 58.807784 0 3764.5404 -10.861982
|
||||||
|
2250 18982.743 247.00649 0 3762.3293 -0.53838506
|
||||||
|
2300 18401.159 354.90522 0 3762.5273 1.0923853
|
||||||
|
2350 19390.592 172.92882 0 3763.7792 -3.3521232
|
||||||
|
2400 16078.693 786.77936 0 3764.3151 -16.207246
|
||||||
|
2450 18869.645 268.89132 0 3763.27 11.210758
|
||||||
|
2500 19689.703 117.31993 0 3763.5612 4.3700595
|
||||||
|
2550 18867.605 269.38371 0 3763.3847 -5.673697
|
||||||
|
2600 17024.852 610.68855 0 3763.4389 6.2927269
|
||||||
|
2650 18723.802 296.52976 0 3763.9005 2.4475504
|
||||||
|
2700 19752.355 105.40597 0 3763.2494 -0.38635488
|
||||||
|
2750 19524.414 147.78984 0 3763.4221 -1.5733395
|
||||||
|
2800 17840.968 459.3254 0 3763.2085 29.661669
|
||||||
|
2850 18887.52 265.43414 0 3763.1231 3.7534553
|
||||||
|
2900 20160.325 29.79531 0 3763.1888 2.8076367
|
||||||
|
2950 17931.673 442.25832 0 3762.9386 4.1038365
|
||||||
|
3000 19003.992 243.57426 0 3762.832 3.5213285
|
||||||
|
3050 18907.933 261.70341 0 3763.1725 6.1845639
|
||||||
|
3100 19086.668 229.05632 0 3763.6245 -1.7059047
|
||||||
|
3150 19524.328 148.10446 0 3763.7208 -13.257029
|
||||||
|
3200 19888.015 80.720451 0 3763.6863 -5.9850932
|
||||||
|
3250 18329.653 367.80596 0 3762.1862 2.5356842
|
||||||
|
3300 17774.857 472.07926 0 3763.7194 26.05786
|
||||||
|
3350 18586.91 322.11111 0 3764.1316 5.7227572
|
||||||
|
3400 18142.722 404.27409 0 3764.0373 22.972948
|
||||||
|
3450 19641.028 126.721 0 3763.9484 4.4124099
|
||||||
|
3500 19716.345 112.83226 0 3764.0073 3.0970704
|
||||||
|
3550 19750.966 106.4596 0 3764.0458 -1.2020093
|
||||||
|
3600 19385.115 174.22116 0 3764.0572 -0.30312978
|
||||||
|
3650 19806.188 96.296016 0 3764.1086 1.3884533
|
||||||
|
3700 19632.503 128.4744 0 3764.1231 5.4783086
|
||||||
|
3750 19984.029 63.34637 0 3764.0924 -7.6169503
|
||||||
|
3800 19391.726 173.11834 0 3764.1788 -5.5199774
|
||||||
|
3850 19701.864 115.6328 0 3764.1262 -4.613059
|
||||||
|
3900 19071.277 232.53842 0 3764.2563 0.60414949
|
||||||
|
3950 19543.806 144.70463 0 3763.9279 3.9673805
|
||||||
|
4000 17072.153 601.63639 0 3763.1462 14.038181
|
||||||
|
4050 19472.634 157.9704 0 3764.0138 0.075484598
|
||||||
|
4100 19458.162 160.55562 0 3763.919 1.7856979
|
||||||
|
4150 19028.89 239.83121 0 3763.6997 11.420854
|
||||||
|
4200 20109.582 39.912078 0 3763.9088 -2.4825779
|
||||||
|
4250 19501.856 151.85318 0 3763.308 4.4374703
|
||||||
|
4300 19953.632 68.83941 0 3763.9565 -1.9144758
|
||||||
|
4350 19109.358 225.03756 0 3763.8075 0.43487388
|
||||||
|
4400 19762.511 104.29295 0 3764.0171 2.7984598
|
||||||
|
4450 19722.718 111.70804 0 3764.0632 2.2845927
|
||||||
|
4500 19915.846 75.911584 0 3764.0312 4.1625614
|
||||||
|
4550 19884.847 81.607953 0 3763.987 2.0252211
|
||||||
|
4600 18612.632 317.21746 0 3764.0011 5.1726513
|
||||||
|
4650 19078.336 230.90268 0 3763.9279 5.205472
|
||||||
|
4700 19715.75 112.95427 0 3764.019 4.3237781
|
||||||
|
4750 19742.684 107.93515 0 3763.9878 2.1485577
|
||||||
|
4800 19197.053 208.91261 0 3763.9225 -2.943785
|
||||||
|
4850 19760.387 104.71117 0 3764.0421 -4.0934577
|
||||||
|
4900 17998.47 431.02848 0 3764.0784 13.811824
|
||||||
|
4950 19604.398 133.53703 0 3763.9811 -5.5636088
|
||||||
|
5000 19232.029 202.51843 0 3764.0053 -1.8269075
|
||||||
|
5050 19715.235 112.97181 0 3763.9412 1.7390053
|
||||||
|
5100 19398.744 171.53062 0 3763.8906 3.3491974
|
||||||
|
5150 19314.84 187.15985 0 3763.982 2.8628327
|
||||||
|
5200 19694.326 116.88381 0 3763.9813 0.87055141
|
||||||
|
5250 19863.902 85.505146 0 3764.0056 -0.59127781
|
||||||
|
5300 18854.279 272.69199 0 3764.2251 0.97585642
|
||||||
|
5350 20102.125 41.375281 0 3763.9911 3.4442258
|
||||||
|
5400 18613.294 317.12781 0 3764.0342 9.5393349
|
||||||
|
5450 19559.083 141.5345 0 3763.5869 3.6962703
|
||||||
|
5500 17569.068 510.18672 0 3763.7179 13.24936
|
||||||
|
5550 19270.914 194.90196 0 3763.5898 3.8986118
|
||||||
|
5600 19498.122 153.15583 0 3763.9191 -3.4776966
|
||||||
|
5650 19777.463 101.36242 0 3763.8555 -11.848632
|
||||||
|
5700 19084.468 229.69625 0 3763.8569 1.2585904
|
||||||
|
5750 18724.734 296.2904 0 3763.8337 2.6582121
|
||||||
|
5800 19386.427 173.81408 0 3763.8932 4.2211994
|
||||||
|
5850 19803.648 96.837994 0 3764.1802 1.3140639
|
||||||
|
5900 19673.781 120.82275 0 3764.1155 -2.5154465
|
||||||
|
5950 19736.953 109.09143 0 3764.0827 -2.2181212
|
||||||
|
6000 19790.274 99.158109 0 3764.0237 -3.68098
|
||||||
|
6050 19545.34 144.53706 0 3764.0444 0.39182955
|
||||||
|
6100 17986.935 433.2002 0 3764.114 10.030916
|
||||||
|
6150 19723.117 111.58597 0 3764.015 2.7481914
|
||||||
|
6200 19196.262 209.2757 0 3764.139 -4.1838898
|
||||||
|
6250 19595.664 135.40327 0 3764.2299 -4.9572417
|
||||||
|
6300 20066.143 48.26479 0 3764.2173 -2.0440702
|
||||||
|
6350 19658.915 123.66551 0 3764.2054 6.3983302
|
||||||
|
6400 16099.375 783.30808 0 3764.6738 10.626182
|
||||||
|
6450 18777.763 287.09552 0 3764.4591 -4.455207
|
||||||
|
6500 16707.737 670.37041 0 3764.3958 13.941367
|
||||||
|
6550 19762.607 104.62762 0 3764.3696 0.16306805
|
||||||
|
6600 19257.046 198.21098 0 3764.3305 -5.4407238
|
||||||
|
6650 19832.195 91.712241 0 3764.3409 -1.9458256
|
||||||
|
6700 19850.998 88.250674 0 3764.3614 5.8183659
|
||||||
|
6750 19413.067 169.26039 0 3764.2728 6.1295075
|
||||||
|
6800 19765.494 103.96165 0 3764.2383 -3.7688435
|
||||||
|
6850 16858.457 642.54223 0 3764.4787 4.5079169
|
||||||
|
6900 19982.921 63.847652 0 3764.3885 -9.1345046
|
||||||
|
6950 19913.352 76.606013 0 3764.2639 -2.5724183
|
||||||
|
7000 19224.043 204.40946 0 3764.4174 8.8267535
|
||||||
|
7050 19611.945 132.75353 0 3764.5952 -1.2121033
|
||||||
|
7100 18439.385 350.13652 0 3764.8375 -10.124288
|
||||||
|
7150 19682.442 120.04202 0 3764.9386 -3.6256683
|
||||||
|
7200 19422.224 168.10408 0 3764.8122 0.82487728
|
||||||
|
7250 18329.588 370.25204 0 3764.6202 11.648525
|
||||||
|
7300 19708.59 114.99145 0 3764.7304 0.046523759
|
||||||
|
7350 19816.323 95.213196 0 3764.9026 -0.47763944
|
||||||
|
7400 17665.439 493.59617 0 3764.9737 -0.91038002
|
||||||
|
7450 19566.729 141.55672 0 3765.0251 -5.4595222
|
||||||
|
7500 19814.753 95.678399 0 3765.077 2.7766353
|
||||||
|
7550 18372.821 362.40112 0 3764.7753 14.250033
|
||||||
|
7600 19501.443 153.75428 0 3765.1326 7.1710143
|
||||||
|
7650 19668.707 122.7639 0 3765.117 -7.9237216
|
||||||
|
7700 19679.165 120.74844 0 3765.0382 -2.2087708
|
||||||
|
7750 19318.592 187.36213 0 3764.8791 5.2470406
|
||||||
|
7800 18421.715 352.99021 0 3764.419 9.1913905
|
||||||
|
7850 18895.708 265.3653 0 3764.5705 5.549395
|
||||||
|
7900 19577.99 139.06024 0 3764.614 -9.4076317
|
||||||
|
7950 19740.609 109.09893 0 3764.7672 -9.8961255
|
||||||
|
8000 18940.832 256.98999 0 3764.5514 3.9687427
|
||||||
|
8050 18969.072 252.07733 0 3764.8685 -4.0865115
|
||||||
|
8100 18105.878 411.85769 0 3764.798 6.9985575
|
||||||
|
8150 17720.026 483.41227 0 3764.8985 -9.9691828
|
||||||
|
8200 19228.141 204.22365 0 3764.9906 4.5129102
|
||||||
|
8250 18208.089 392.95005 0 3764.8183 -1.1095191
|
||||||
|
8300 17975.092 435.94429 0 3764.665 17.753982
|
||||||
|
8350 18763.356 290.24792 0 3764.9434 2.4934075
|
||||||
|
8400 20081.591 46.079041 0 3764.8922 -1.2146918
|
||||||
|
8450 19112.458 225.50295 0 3764.847 -4.35039
|
||||||
|
8500 19307.507 189.3956 0 3764.86 5.0874862
|
||||||
|
8550 19181.088 212.75782 0 3764.8111 0.25341129
|
||||||
|
8600 18801.701 282.9206 0 3764.7171 -11.907333
|
||||||
|
8650 18881.312 268.25685 0 3764.7961 7.0176888
|
||||||
|
8700 15686.277 860.48983 0 3765.356 21.424289
|
||||||
|
8750 18618.866 316.47733 0 3764.4154 -4.6552691
|
||||||
|
8800 18339.56 368.23406 0 3764.4489 2.6401219
|
||||||
|
8850 19445.679 163.71793 0 3764.7697 -2.4895575
|
||||||
|
8900 19121.794 223.5113 0 3764.5842 -5.0630299
|
||||||
|
8950 14402.118 1099.2335 0 3766.2923 -7.4933486
|
||||||
|
9000 19175.071 213.69795 0 3764.637 -5.6657242
|
||||||
|
9050 19412.386 169.60603 0 3764.4924 -12.723782
|
||||||
|
9100 18455.972 346.68851 0 3764.4611 9.1721288
|
||||||
|
9150 19954.848 69.041959 0 3764.3841 -0.91356236
|
||||||
|
9200 19613.768 132.03036 0 3764.2097 4.9013519
|
||||||
|
9250 15254.687 939.82439 0 3764.7665 11.510878
|
||||||
|
9300 19048.696 236.62627 0 3764.1625 0.67464829
|
||||||
|
9350 18952.271 254.3769 0 3764.0568 8.2625973
|
||||||
|
9400 17082.985 600.49483 0 3764.0105 -9.9046787
|
||||||
|
9450 16757.345 660.90075 0 3764.1128 21.116304
|
||||||
|
9500 19841.884 89.284407 0 3763.7073 -0.64193305
|
||||||
|
9550 19304.212 189.00596 0 3763.86 -12.873723
|
||||||
|
9600 16227.696 759.23524 0 3764.3641 11.721944
|
||||||
|
9650 17820.924 463.01451 0 3763.1857 3.9496789
|
||||||
|
9700 19354.393 179.78068 0 3763.9275 -2.6872013
|
||||||
|
9750 13935.985 1183.7739 0 3764.5119 10.647433
|
||||||
|
9800 19587.907 136.31855 0 3763.7087 5.5549859
|
||||||
|
9850 19080.946 230.80379 0 3764.3124 -4.0577518
|
||||||
|
9900 19455.883 161.42232 0 3764.3637 -1.6117009
|
||||||
|
9950 18749.317 292.29982 0 3764.3955 3.9849608
|
||||||
|
10000 18721.798 297.49023 0 3764.4899 1.6710415
|
||||||
|
Loop time of 3.82663 on 4 procs for 10000 steps with 81 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0296764 (0.775524)
|
||||||
|
Neigh time (%) = 0.0208988 (0.546142)
|
||||||
|
Comm time (%) = 0.175437 (4.58463)
|
||||||
|
Outpt time (%) = 0.00546265 (0.142754)
|
||||||
|
Other time (%) = 3.59515 (93.9509)
|
||||||
|
|
||||||
|
Nlocal: 20.25 ave 36 max 0 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||||
|
Nghost: 16 ave 33 max 2 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||||
|
Neighs: 162.75 ave 371 max 0 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 651
|
||||||
|
Ave neighs/atom = 8.03704
|
||||||
|
Neighbor list builds = 993
|
||||||
|
Dangerous builds = 949
|
||||||
165
examples/shear/log.shear.18Feb13.linux.1
Normal file
165
examples/shear/log.shear.18Feb13.linux.1
Normal file
@ -0,0 +1,165 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d metal shear simulation
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
lattice fcc 3.52
|
||||||
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||||
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||||
|
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1912 atoms
|
||||||
|
|
||||||
|
pair_style eam
|
||||||
|
pair_coeff * * Ni_u3.eam
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
region lower block INF INF INF 0.9 INF INF
|
||||||
|
region upper block INF INF 6.1 INF INF INF
|
||||||
|
group lower region lower
|
||||||
|
264 atoms in group lower
|
||||||
|
group upper region upper
|
||||||
|
264 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
528 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
1384 atoms in group mobile
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
264 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
264 settings made for type
|
||||||
|
|
||||||
|
# void
|
||||||
|
|
||||||
|
#region void cylinder z 8 5 2.5 INF INF
|
||||||
|
#delete_atoms region void
|
||||||
|
|
||||||
|
# temp controllers
|
||||||
|
|
||||||
|
compute new3d mobile temp
|
||||||
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
velocity mobile create 300.0 5812775 temp new3d
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new3d
|
||||||
|
|
||||||
|
thermo 25
|
||||||
|
thermo_modify temp new3d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.38565 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
|
||||||
|
25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02
|
||||||
|
50 300 -8237.7876 0 -8184.1576 13741.264 19686.493
|
||||||
|
75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946
|
||||||
|
100 300 -8245.8191 0 -8192.189 9034.8776 19778.592
|
||||||
|
Loop time of 0.242026 on 1 procs for 100 steps with 1912 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.226816 (93.7157)
|
||||||
|
Neigh time (%) = 0.00833321 (3.4431)
|
||||||
|
Comm time (%) = 0.00187564 (0.774974)
|
||||||
|
Outpt time (%) = 5.81741e-05 (0.0240363)
|
||||||
|
Other time (%) = 0.00494266 (2.0422)
|
||||||
|
|
||||||
|
Nlocal: 1912 ave 1912 max 1912 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 2122 ave 2122 max 2122 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 45975 ave 45975 max 45975 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 45975
|
||||||
|
Ave neighs/atom = 24.0455
|
||||||
|
Neighbor list builds = 4
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# shear
|
||||||
|
|
||||||
|
velocity upper set 1.0 0 0
|
||||||
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.shear
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_modify temp new2d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 3000
|
||||||
|
Memory usage per processor = 2.38756 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 298.53339 -8245.8191 0 -8210.2533 8056.2702 19786.12
|
||||||
|
100 300 -8260.7953 0 -8225.0549 3176.1215 19817.501
|
||||||
|
200 298.50746 -8257.8441 0 -8222.2815 1695.9804 19934.196
|
||||||
|
300 296.80999 -8250.2343 0 -8214.8739 -338.79329 20058.878
|
||||||
|
400 306.47135 -8245.2265 0 -8208.7151 9.7568356 20142.386
|
||||||
|
500 298.68843 -8240.244 0 -8204.6599 722.21355 20168.894
|
||||||
|
600 302.37622 -8230.4652 0 -8194.4417 4005.8413 20287.297
|
||||||
|
700 300 -8222.0223 0 -8186.2819 6766.8121 20413.543
|
||||||
|
800 303.21952 -8210.998 0 -8174.874 8149.6736 20518.069
|
||||||
|
900 297.74338 -8197.2403 0 -8161.7687 10760.713 20642.656
|
||||||
|
1000 300 -8180.7508 0 -8145.0104 14222.046 20768.465
|
||||||
|
1100 305.89822 -8166.6544 0 -8130.2113 18071.408 20883.281
|
||||||
|
1200 295.27459 -8152.0699 0 -8116.8924 21320.011 21009.09
|
||||||
|
1300 300 -8141.732 0 -8105.9916 22791.087 21123.905
|
||||||
|
1400 300 -8130.0647 0 -8094.3243 23517.708 21254.6
|
||||||
|
1500 300 -8125.4387 0 -8089.6983 21994.275 21364.53
|
||||||
|
1600 300 -8128.9533 0 -8093.2128 18321.801 21494.003
|
||||||
|
1700 300 -8151.4563 0 -8115.7159 11507 21608.819
|
||||||
|
1800 300 -8160.1502 0 -8124.4098 7544.7477 21732.185
|
||||||
|
1900 309.29943 -8153.7122 0 -8116.8639 8406.6165 21866.544
|
||||||
|
2000 307.15092 -8160.675 0 -8124.0826 5891.9485 21985.024
|
||||||
|
2100 308.54207 -8156.5601 0 -8119.802 4915.0348 22103.504
|
||||||
|
2200 300 -8157.4804 0 -8121.74 2411.006 22225.648
|
||||||
|
2300 300 -8162.7297 0 -8126.9893 -128.06955 22342.907
|
||||||
|
2400 300 -8166.1396 0 -8130.3991 -1504.3669 22467.494
|
||||||
|
2500 300 -8169.094 0 -8133.3536 -119.92093 22587.196
|
||||||
|
2600 304.76063 -8162.5898 0 -8126.2822 2245.7194 22722.776
|
||||||
|
2700 308.04872 -8167.1208 0 -8130.4215 77.123843 22842.478
|
||||||
|
2800 300 -8167.1381 0 -8131.3977 -2884.8582 22959.736
|
||||||
|
2900 308.65071 -8164.1796 0 -8127.4086 -7535.1379 23084.324
|
||||||
|
3000 302.42612 -8159.1684 0 -8123.139 -9971.2947 23197.918
|
||||||
|
Loop time of 7.48144 on 1 procs for 3000 steps with 1912 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 6.8089 (91.0106)
|
||||||
|
Neigh time (%) = 0.462794 (6.1859)
|
||||||
|
Comm time (%) = 0.0602837 (0.805777)
|
||||||
|
Outpt time (%) = 0.000479221 (0.00640547)
|
||||||
|
Other time (%) = 0.148982 (1.99135)
|
||||||
|
|
||||||
|
Nlocal: 1912 ave 1912 max 1912 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 2104 ave 2104 max 2104 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 44986 ave 44986 max 44986 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 44986
|
||||||
|
Ave neighs/atom = 23.5282
|
||||||
|
Neighbor list builds = 221
|
||||||
|
Dangerous builds = 0
|
||||||
165
examples/shear/log.shear.18Feb13.linux.4
Normal file
165
examples/shear/log.shear.18Feb13.linux.4
Normal file
@ -0,0 +1,165 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d metal shear simulation
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
lattice fcc 3.52
|
||||||
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||||
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
|
||||||
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||||
|
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1912 atoms
|
||||||
|
|
||||||
|
pair_style eam
|
||||||
|
pair_coeff * * Ni_u3.eam
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
region lower block INF INF INF 0.9 INF INF
|
||||||
|
region upper block INF INF 6.1 INF INF INF
|
||||||
|
group lower region lower
|
||||||
|
264 atoms in group lower
|
||||||
|
group upper region upper
|
||||||
|
264 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
528 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
1384 atoms in group mobile
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
264 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
264 settings made for type
|
||||||
|
|
||||||
|
# void
|
||||||
|
|
||||||
|
#region void cylinder z 8 5 2.5 INF INF
|
||||||
|
#delete_atoms region void
|
||||||
|
|
||||||
|
# temp controllers
|
||||||
|
|
||||||
|
compute new3d mobile temp
|
||||||
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
velocity mobile create 300.0 5812775 temp new3d
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new3d
|
||||||
|
|
||||||
|
thermo 25
|
||||||
|
thermo_modify temp new3d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.28043 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02
|
||||||
|
25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02
|
||||||
|
50 300 -8238.3413 0 -8184.7112 13308.809 19688.933
|
||||||
|
75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176
|
||||||
|
100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321
|
||||||
|
Loop time of 0.0686595 on 4 procs for 100 steps with 1912 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0607531 (88.4846)
|
||||||
|
Neigh time (%) = 0.00222272 (3.2373)
|
||||||
|
Comm time (%) = 0.00375742 (5.47253)
|
||||||
|
Outpt time (%) = 9.59039e-05 (0.13968)
|
||||||
|
Other time (%) = 0.0018304 (2.66591)
|
||||||
|
|
||||||
|
Nlocal: 478 ave 490 max 466 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||||
|
Nghost: 1036.25 ave 1046 max 1027 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
||||||
|
Neighs: 11488 ave 11948 max 11157 min
|
||||||
|
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 45952
|
||||||
|
Ave neighs/atom = 24.0335
|
||||||
|
Neighbor list builds = 4
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# shear
|
||||||
|
|
||||||
|
velocity upper set 1.0 0 0
|
||||||
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.shear
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_modify temp new2d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 3000
|
||||||
|
Memory usage per processor = 2.28043 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 302.4034 -8248.1223 0 -8212.0956 6393.6774 19845.81
|
||||||
|
100 291.62219 -8259.5645 0 -8224.8222 -1305.829 19874.353
|
||||||
|
200 293.37436 -8257.0158 0 -8222.0647 -803.21007 19965.105
|
||||||
|
300 305.94964 -8252.9337 0 -8216.4845 -1338.206 20062.042
|
||||||
|
400 309.97419 -8247.5911 0 -8210.6624 -1064.8166 20094.42
|
||||||
|
500 301.9509 -8239.3761 0 -8203.4033 794.43498 20172.617
|
||||||
|
600 302.22577 -8230.7201 0 -8194.7145 3984.6172 20265.23
|
||||||
|
700 296.33661 -8221.2208 0 -8185.9168 5407.761 20394.703
|
||||||
|
800 291.23709 -8207.8855 0 -8173.1891 10664.616 20510.74
|
||||||
|
900 297.90023 -8196.1342 0 -8160.6439 13966.21 20646.32
|
||||||
|
1000 301.54908 -8182.0178 0 -8146.0928 17938.624 20752.586
|
||||||
|
1100 309.01306 -8164.9485 0 -8128.1343 22821.748 20889.388
|
||||||
|
1200 301.9299 -8153.5108 0 -8117.5405 25613.387 21000.539
|
||||||
|
1300 300 -8143.4144 0 -8107.674 26662.495 21122.684
|
||||||
|
1400 300 -8136.3101 0 -8100.5697 26322.787 21254.6
|
||||||
|
1500 300 -8132.5702 0 -8096.8297 23577.661 21379.187
|
||||||
|
1600 300 -8129.9485 0 -8094.2081 20683.092 21497.667
|
||||||
|
1700 300 -8131.6622 0 -8095.9218 15384.841 21617.369
|
||||||
|
1800 300 -8149.3274 0 -8113.587 9702.6228 21738.292
|
||||||
|
1900 300 -8156.1594 0 -8120.419 9896.6056 21861.658
|
||||||
|
2000 300 -8162.0579 0 -8126.3174 8370.0255 21987.467
|
||||||
|
2100 300 -8164.32 0 -8128.5796 5207.4966 22105.947
|
||||||
|
2200 309.50383 -8171.5055 0 -8134.6328 263.16699 22234.198
|
||||||
|
2300 300 -8173.946 0 -8138.2056 -2861.1575 22346.571
|
||||||
|
2400 300 -8184.1165 0 -8148.3761 -6684.5831 22471.159
|
||||||
|
2500 308.09598 -8186.7631 0 -8150.0582 -8719.8136 22598.189
|
||||||
|
2600 293.95252 -8179.2012 0 -8144.1813 -8299.1668 22720.333
|
||||||
|
2700 300 -8173.1769 0 -8137.4365 -8570.4623 22831.485
|
||||||
|
2800 307.83907 -8172.8218 0 -8136.1475 -10364.571 22959.736
|
||||||
|
2900 299.48361 -8169.4289 0 -8133.75 -8567.3623 23079.438
|
||||||
|
3000 300 -8167.764 0 -8132.0236 -11479.844 23206.468
|
||||||
|
Loop time of 2.15885 on 4 procs for 3000 steps with 1912 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.82294 (84.4405)
|
||||||
|
Neigh time (%) = 0.120942 (5.60215)
|
||||||
|
Comm time (%) = 0.160872 (7.45178)
|
||||||
|
Outpt time (%) = 0.000615835 (0.0285261)
|
||||||
|
Other time (%) = 0.0534766 (2.47709)
|
||||||
|
|
||||||
|
Nlocal: 478 ave 510 max 443 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||||
|
Nghost: 1018.25 ave 1064 max 972 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||||
|
Neighs: 11225.8 ave 12344 max 10134 min
|
||||||
|
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 44903
|
||||||
|
Ave neighs/atom = 23.4848
|
||||||
|
Neighbor list builds = 226
|
||||||
|
Dangerous builds = 0
|
||||||
166
examples/shear/log.shear.void.18Feb13.linux.1
Normal file
166
examples/shear/log.shear.void.18Feb13.linux.1
Normal file
@ -0,0 +1,166 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d metal shear simulation
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
lattice fcc 3.52
|
||||||
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||||
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||||
|
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1912 atoms
|
||||||
|
|
||||||
|
pair_style eam
|
||||||
|
pair_coeff * * Ni_u3.eam
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
region lower block INF INF INF 0.9 INF INF
|
||||||
|
region upper block INF INF 6.1 INF INF INF
|
||||||
|
group lower region lower
|
||||||
|
264 atoms in group lower
|
||||||
|
group upper region upper
|
||||||
|
264 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
528 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
1384 atoms in group mobile
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
264 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
264 settings made for type
|
||||||
|
|
||||||
|
# void
|
||||||
|
|
||||||
|
region void cylinder z 8 3.535534 2.5 INF INF
|
||||||
|
delete_atoms region void
|
||||||
|
Deleted 204 atoms, new total = 1708
|
||||||
|
|
||||||
|
# temp controllers
|
||||||
|
|
||||||
|
compute new3d mobile temp
|
||||||
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
velocity mobile create 300.0 5812775 temp new3d
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new3d
|
||||||
|
|
||||||
|
thermo 25
|
||||||
|
thermo_modify temp new3d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.36757 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
|
||||||
|
25 222.66197 -7321.4403 0 -7287.5071 562.28854 19547.02
|
||||||
|
50 300 -7292.2273 0 -7246.508 7555.5059 19688.542
|
||||||
|
75 292.67603 -7286.2016 0 -7241.5984 6825.409 19746.217
|
||||||
|
100 300 -7297.4174 0 -7251.698 1627.2455 19775.648
|
||||||
|
Loop time of 0.208299 on 1 procs for 100 steps with 1708 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.19491 (93.5723)
|
||||||
|
Neigh time (%) = 0.00720429 (3.45863)
|
||||||
|
Comm time (%) = 0.00168347 (0.808201)
|
||||||
|
Outpt time (%) = 5.74589e-05 (0.0275848)
|
||||||
|
Other time (%) = 0.00444365 (2.1333)
|
||||||
|
|
||||||
|
Nlocal: 1708 ave 1708 max 1708 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1898 ave 1898 max 1898 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 39444 ave 39444 max 39444 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 39444
|
||||||
|
Ave neighs/atom = 23.0937
|
||||||
|
Neighbor list builds = 4
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# shear
|
||||||
|
|
||||||
|
velocity upper set 1.0 0 0
|
||||||
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.shear.void
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_modify temp new2d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 3000
|
||||||
|
Memory usage per processor = 2.36757 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 296.81549 -7297.4174 0 -7267.2741 785.80272 19779.424
|
||||||
|
100 290.32156 -7309.73 0 -7280.2463 -5960.68 19838.822
|
||||||
|
200 290.76236 -7306.4805 0 -7276.952 -7418.7514 19927.076
|
||||||
|
300 293.25821 -7304.1086 0 -7274.3267 -11009.15 20043.748
|
||||||
|
400 293.84766 -7299.0985 0 -7269.2567 -7883.11 20105.777
|
||||||
|
500 291.74499 -7299.9751 0 -7270.3468 -5633.9534 20145.528
|
||||||
|
600 303.46664 -7291.5162 0 -7260.6975 -1009.8362 20277.444
|
||||||
|
700 300 -7287.9569 0 -7257.4903 -2204.427 20399.405
|
||||||
|
800 300 -7280.4222 0 -7249.9555 -2875.1442 20520.781
|
||||||
|
900 292.92463 -7272.7361 0 -7242.9881 -1776.2948 20641.435
|
||||||
|
1000 307.93499 -7265.1866 0 -7233.9141 -1238.1504 20758.693
|
||||||
|
1100 300.17079 -7260.1229 0 -7229.6389 -1842.3017 20889.388
|
||||||
|
1200 302.06128 -7255.9277 0 -7225.2517 -1888.5899 21012.754
|
||||||
|
1300 300 -7259.2664 0 -7228.7998 -3184.8863 21119.02
|
||||||
|
1400 300 -7265.444 0 -7234.9774 -6107.2621 21252.157
|
||||||
|
1500 308.79162 -7271.0073 0 -7239.6478 -6104.8023 21369.416
|
||||||
|
1600 300 -7275.2324 0 -7244.7658 -8516.6115 21500.11
|
||||||
|
1700 309.22602 -7278.5756 0 -7247.172 -13747.711 21618.59
|
||||||
|
1800 300 -7284.3068 0 -7253.8402 -14332.302 21728.52
|
||||||
|
1900 299.75827 -7283.413 0 -7252.9709 -14457.778 21854.329
|
||||||
|
2000 297.70312 -7274.9007 0 -7244.6674 -20473.262 21986.245
|
||||||
|
2100 304.09482 -7269.8328 0 -7238.9503 -19783.936 22101.061
|
||||||
|
2200 299.66443 -7269.2566 0 -7238.8241 -16596.846 22224.427
|
||||||
|
2300 299.27231 -7268.2781 0 -7237.8853 -15841.479 22345.35
|
||||||
|
2400 300.69324 -7259.5316 0 -7228.9946 -14593.472 22471.159
|
||||||
|
2500 297.44581 -7258.0006 0 -7227.7934 -17840.459 22589.639
|
||||||
|
2600 300 -7253.3731 0 -7222.9065 -18551.141 22719.112
|
||||||
|
2700 305.12651 -7253.1648 0 -7222.1775 -20324.426 22832.706
|
||||||
|
2800 294.14063 -7249.1464 0 -7219.2748 -17535.191 22960.958
|
||||||
|
2900 307.30441 -7249.4895 0 -7218.281 -17444.188 23079.438
|
||||||
|
3000 304.44871 -7244.9559 0 -7214.0374 -15836.731 23207.69
|
||||||
|
Loop time of 6.37076 on 1 procs for 3000 steps with 1708 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 5.80726 (91.1548)
|
||||||
|
Neigh time (%) = 0.376336 (5.90724)
|
||||||
|
Comm time (%) = 0.053175 (0.834672)
|
||||||
|
Outpt time (%) = 0.000449181 (0.00705065)
|
||||||
|
Other time (%) = 0.133544 (2.0962)
|
||||||
|
|
||||||
|
Nlocal: 1708 ave 1708 max 1708 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 1879 ave 1879 max 1879 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 38632 ave 38632 max 38632 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 38632
|
||||||
|
Ave neighs/atom = 22.6183
|
||||||
|
Neighbor list builds = 209
|
||||||
|
Dangerous builds = 0
|
||||||
166
examples/shear/log.shear.void.18Feb13.linux.4
Normal file
166
examples/shear/log.shear.void.18Feb13.linux.4
Normal file
@ -0,0 +1,166 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 3d metal shear simulation
|
||||||
|
|
||||||
|
units metal
|
||||||
|
boundary s s p
|
||||||
|
|
||||||
|
atom_style atomic
|
||||||
|
lattice fcc 3.52
|
||||||
|
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
||||||
|
region box block 0 16.0 0 10.0 0 2.828427
|
||||||
|
create_box 3 box
|
||||||
|
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
|
||||||
|
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
||||||
|
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
||||||
|
create_atoms 1 box
|
||||||
|
Created 1912 atoms
|
||||||
|
|
||||||
|
pair_style eam
|
||||||
|
pair_coeff * * Ni_u3.eam
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 5
|
||||||
|
|
||||||
|
region lower block INF INF INF 0.9 INF INF
|
||||||
|
region upper block INF INF 6.1 INF INF INF
|
||||||
|
group lower region lower
|
||||||
|
264 atoms in group lower
|
||||||
|
group upper region upper
|
||||||
|
264 atoms in group upper
|
||||||
|
group boundary union lower upper
|
||||||
|
528 atoms in group boundary
|
||||||
|
group mobile subtract all boundary
|
||||||
|
1384 atoms in group mobile
|
||||||
|
|
||||||
|
set group lower type 2
|
||||||
|
264 settings made for type
|
||||||
|
set group upper type 3
|
||||||
|
264 settings made for type
|
||||||
|
|
||||||
|
# void
|
||||||
|
|
||||||
|
region void cylinder z 8 3.535534 2.5 INF INF
|
||||||
|
delete_atoms region void
|
||||||
|
Deleted 204 atoms, new total = 1708
|
||||||
|
|
||||||
|
# temp controllers
|
||||||
|
|
||||||
|
compute new3d mobile temp
|
||||||
|
compute new2d mobile temp/partial 0 1 1
|
||||||
|
|
||||||
|
# equilibrate
|
||||||
|
|
||||||
|
velocity mobile create 300.0 5812775 temp new3d
|
||||||
|
fix 1 all nve
|
||||||
|
fix 2 boundary setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new3d
|
||||||
|
|
||||||
|
thermo 25
|
||||||
|
thermo_modify temp new3d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
timestep 0.001
|
||||||
|
run 100
|
||||||
|
Memory usage per processor = 2.26802 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02
|
||||||
|
25 220.57465 -7320.4003 0 -7286.7852 832.69858 19547.02
|
||||||
|
50 300 -7292.1121 0 -7246.3928 7101.9213 19686.075
|
||||||
|
75 295.2793 -7286.9013 0 -7241.9014 5282.1114 19746.39
|
||||||
|
100 300 -7301.0026 0 -7255.2833 -1939.7714 19790.975
|
||||||
|
Loop time of 0.0602936 on 4 procs for 100 steps with 1708 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0.0524865 (87.0516)
|
||||||
|
Neigh time (%) = 0.0019173 (3.17995)
|
||||||
|
Comm time (%) = 0.00397933 (6.59992)
|
||||||
|
Outpt time (%) = 0.000101984 (0.169145)
|
||||||
|
Other time (%) = 0.00180846 (2.99943)
|
||||||
|
|
||||||
|
Nlocal: 427 ave 437 max 419 min
|
||||||
|
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||||
|
Nghost: 780 ave 788 max 774 min
|
||||||
|
Histogram: 1 1 0 0 0 1 0 0 0 1
|
||||||
|
Neighs: 9859.75 ave 10248 max 9544 min
|
||||||
|
Histogram: 1 0 1 0 0 1 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 39439
|
||||||
|
Ave neighs/atom = 23.0907
|
||||||
|
Neighbor list builds = 4
|
||||||
|
Dangerous builds = 0
|
||||||
|
|
||||||
|
# shear
|
||||||
|
|
||||||
|
velocity upper set 1.0 0 0
|
||||||
|
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
||||||
|
|
||||||
|
unfix 3
|
||||||
|
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
||||||
|
fix_modify 3 temp new2d
|
||||||
|
|
||||||
|
#dump 1 all atom 100 dump.shear.void
|
||||||
|
|
||||||
|
#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_modify temp new2d
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)
|
||||||
|
|
||||||
|
reset_timestep 0
|
||||||
|
run 3000
|
||||||
|
Memory usage per processor = 2.26802 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press Volume
|
||||||
|
0 299.05825 -7301.0026 0 -7270.6316 -2766.8643 19799.958
|
||||||
|
100 301.19116 -7308.1272 0 -7277.5397 -8905.8025 19851.046
|
||||||
|
200 296.34396 -7306.2167 0 -7276.1214 -9976.4707 19977.676
|
||||||
|
300 301.10727 -7303.6912 0 -7273.1122 -9863.5572 20024.08
|
||||||
|
400 303.06413 -7299.743 0 -7268.9652 -7947.839 20095.051
|
||||||
|
500 298.67442 -7297.287 0 -7266.955 -5764.8779 20168.374
|
||||||
|
600 296.13094 -7292.6877 0 -7262.614 -1786.0615 20265.23
|
||||||
|
700 305.86337 -7287.378 0 -7256.3159 -1049.7285 20413.77
|
||||||
|
800 297.25967 -7280.2104 0 -7250.0221 -1484.4549 20516.847
|
||||||
|
900 305.16151 -7272.5608 0 -7241.57 -808.36942 20629.22
|
||||||
|
1000 303.28807 -7264.3771 0 -7233.5765 -2139.5907 20763.579
|
||||||
|
1100 297.67659 -7258.2851 0 -7228.0544 -770.05741 20890.609
|
||||||
|
1200 309.60751 -7254.7626 0 -7223.3203 819.60099 20995.654
|
||||||
|
1300 300 -7251.8704 0 -7221.4038 -1919.6357 21121.462
|
||||||
|
1400 300 -7258.7732 0 -7228.3066 -5164.6854 21253.378
|
||||||
|
1500 304.51839 -7269.5164 0 -7238.5909 -8462.6306 21376.744
|
||||||
|
1600 302.30135 -7270.4656 0 -7239.7653 -10283.715 21489.117
|
||||||
|
1700 300 -7273.6082 0 -7243.1416 -11338.311 21616.147
|
||||||
|
1800 306.59272 -7269.4364 0 -7238.3003 -14218.514 21740.735
|
||||||
|
1900 306.24897 -7271.6064 0 -7240.5052 -19238.112 21854.329
|
||||||
|
2000 302.17783 -7267.1183 0 -7236.4305 -20204.467 21975.252
|
||||||
|
2100 308.30693 -7268.4528 0 -7237.1425 -25338.75 22097.397
|
||||||
|
2200 306.39487 -7266.6795 0 -7235.5635 -27066.965 22230.534
|
||||||
|
2300 300 -7262.1576 0 -7231.691 -24009.895 22351.457
|
||||||
|
2400 300 -7261.5352 0 -7231.0686 -20454.104 22478.487
|
||||||
|
2500 300.08812 -7260.6902 0 -7230.2146 -15315.132 22587.196
|
||||||
|
2600 296.32147 -7257.4049 0 -7227.3118 -13410.947 22722.776
|
||||||
|
2700 300 -7256.5862 0 -7226.1196 -15961.676 22830.263
|
||||||
|
2800 298.83111 -7256.171 0 -7225.8231 -20667.094 22960.958
|
||||||
|
2900 291.53879 -7248.9903 0 -7219.3829 -23968.563 23081.881
|
||||||
|
3000 293.96302 -7243.6435 0 -7213.79 -25021.209 23200.361
|
||||||
|
Loop time of 1.80804 on 4 procs for 3000 steps with 1708 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 1.54183 (85.2759)
|
||||||
|
Neigh time (%) = 0.0990489 (5.47823)
|
||||||
|
Comm time (%) = 0.115368 (6.38083)
|
||||||
|
Outpt time (%) = 0.000803173 (0.0444222)
|
||||||
|
Other time (%) = 0.0509982 (2.82062)
|
||||||
|
|
||||||
|
Nlocal: 427 ave 450 max 403 min
|
||||||
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||||
|
Nghost: 785 ave 843 max 722 min
|
||||||
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||||
|
Neighs: 9576.75 ave 10183 max 9094 min
|
||||||
|
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 38307
|
||||||
|
Ave neighs/atom = 22.428
|
||||||
|
Neighbor list builds = 215
|
||||||
|
Dangerous builds = 0
|
||||||
142
examples/srd/log.srd.mixture.18Feb13.linux.1
Normal file
142
examples/srd/log.srd.mixture.18Feb13.linux.1
Normal file
@ -0,0 +1,142 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d SRD only test
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
atom_modify first empty
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
# create box with big lattice
|
||||||
|
|
||||||
|
lattice sq 0.4
|
||||||
|
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||||
|
region box block 0 10 0 10 -0.5 0.5
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
# add SRD particles as hi density lattice
|
||||||
|
|
||||||
|
lattice sq 0.4
|
||||||
|
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||||
|
region plane block 0 10 0 10 -0.001 0.001
|
||||||
|
lattice sq 85.0
|
||||||
|
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
|
||||||
|
create_atoms 1 region plane
|
||||||
|
Created 21316 atoms
|
||||||
|
|
||||||
|
group empty type 2
|
||||||
|
0 atoms in group empty
|
||||||
|
|
||||||
|
mass 1 0.01
|
||||||
|
velocity all create 1.0 593849 loop geom
|
||||||
|
|
||||||
|
# settings - need dummy empty group to enable no communication
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 1 every 1 check no
|
||||||
|
|
||||||
|
communicate single group empty
|
||||||
|
|
||||||
|
# timestep is big and SRD frequency is 1
|
||||||
|
|
||||||
|
timestep 0.02
|
||||||
|
|
||||||
|
fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
# diagnostics
|
||||||
|
|
||||||
|
thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6]
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 250 dump.srd.pure
|
||||||
|
|
||||||
|
#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
run 5000
|
||||||
|
SRD info:
|
||||||
|
SRD/big particles = 21316 0
|
||||||
|
big particle diameter max/min = 0 1e+20
|
||||||
|
SRD temperature & lamda = 1 0.2
|
||||||
|
SRD max distance & max velocity = 0.8 40
|
||||||
|
SRD grid counts: 63 63 1
|
||||||
|
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
|
||||||
|
SRD per actual grid cell = 5.37062
|
||||||
|
SRD viscosity = 0.439647
|
||||||
|
big/SRD mass density ratio = 0
|
||||||
|
# of rescaled SRD velocities = 0
|
||||||
|
ave/max all velocity = 13.2735 24.2873
|
||||||
|
Memory usage per processor = 4.08604 Mbytes
|
||||||
|
Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
|
||||||
|
0 1 0 0.99995309 85.26 0 0 0
|
||||||
|
100 0.97820615 3969 0.97816026 83.401857 0 0 0
|
||||||
|
200 0.9609326 3969 0.96088752 81.929113 0 0 0
|
||||||
|
300 0.94460302 3969 0.9445587 80.536853 0 0 0
|
||||||
|
400 0.93098293 3969 0.93093925 79.375605 0 0 0
|
||||||
|
500 0.91803208 3969 0.91798901 78.271415 0 0 0
|
||||||
|
600 0.90779378 3969 0.90775119 77.398497 0 0 0
|
||||||
|
700 0.89695247 3969 0.89691039 76.474168 0 0 0
|
||||||
|
800 0.88637078 3969 0.88632919 75.571972 0 0 0
|
||||||
|
900 0.87833669 3969 0.87829548 74.886986 0 0 0
|
||||||
|
1000 0.87030089 3969 0.87026006 74.201854 0 0 0
|
||||||
|
1100 0.86318709 3969 0.86314659 73.595331 0 0 0
|
||||||
|
1200 0.85736665 3969 0.85732643 73.099081 0 0 0
|
||||||
|
1300 0.85147901 3969 0.85143906 72.5971 0 0 0
|
||||||
|
1400 0.84496088 3969 0.84492124 72.041365 0 0 0
|
||||||
|
1500 0.83857476 3969 0.83853542 71.496884 0 0 0
|
||||||
|
1600 0.8336916 3969 0.83365249 71.080546 0 0 0
|
||||||
|
1700 0.82954371 3969 0.8295048 70.726897 0 0 0
|
||||||
|
1800 0.82570979 3969 0.82567105 70.400016 0 0 0
|
||||||
|
1900 0.82189413 3969 0.82185557 70.074693 0 0 0
|
||||||
|
2000 0.81818525 3969 0.81814687 69.758475 0 0 0
|
||||||
|
2100 0.81436257 3969 0.81432436 69.432552 0 0 0
|
||||||
|
2200 0.80997949 3969 0.80994149 69.058851 0 0 0
|
||||||
|
2300 0.80685831 3969 0.80682045 68.792739 0 0 0
|
||||||
|
2400 0.80374622 3969 0.80370851 68.527402 0 0 0
|
||||||
|
2500 0.80103773 3969 0.80100015 68.296477 0 0 0
|
||||||
|
2600 0.79858358 3969 0.79854611 68.087236 0 0 0
|
||||||
|
2700 0.79617295 3969 0.7961356 67.881706 0 0 0
|
||||||
|
2800 0.79312496 3969 0.79308775 67.621834 0 0 0
|
||||||
|
2900 0.79126456 3969 0.79122744 67.463216 0 0 0
|
||||||
|
3000 0.78897033 3969 0.78893331 67.26761 0 0 0
|
||||||
|
3100 0.78632296 3969 0.78628607 67.041895 0 0 0
|
||||||
|
3200 0.78442284 3969 0.78438604 66.879892 0 0 0
|
||||||
|
3300 0.78168316 3969 0.78164649 66.646306 0 0 0
|
||||||
|
3400 0.7788658 3969 0.77882926 66.406098 0 0 0
|
||||||
|
3500 0.77703408 3969 0.77699762 66.249925 0 0 0
|
||||||
|
3600 0.77441139 3969 0.77437506 66.026315 0 0 0
|
||||||
|
3700 0.7723528 3969 0.77231656 65.850799 0 0 0
|
||||||
|
3800 0.77019626 3969 0.77016013 65.666933 0 0 0
|
||||||
|
3900 0.76835687 3969 0.76832082 65.510107 0 0 0
|
||||||
|
4000 0.76701071 3969 0.76697473 65.395333 0 0 0
|
||||||
|
4100 0.76552115 3969 0.76548523 65.268333 0 0 0
|
||||||
|
4200 0.76360426 3969 0.76356843 65.104899 0 0 0
|
||||||
|
4300 0.76173186 3969 0.76169613 64.945259 0 0 0
|
||||||
|
4400 0.75933463 3969 0.759299 64.74087 0 0 0
|
||||||
|
4500 0.75806391 3969 0.75802835 64.632529 0 0 0
|
||||||
|
4600 0.75692832 3969 0.75689281 64.535709 0 0 0
|
||||||
|
4700 0.75569109 3969 0.75565564 64.430222 0 0 0
|
||||||
|
4800 0.75446697 3969 0.75443157 64.325854 0 0 0
|
||||||
|
4900 0.75276753 3969 0.75273221 64.180959 0 0 0
|
||||||
|
5000 0.75113693 3969 0.75110169 64.041935 0 0 0
|
||||||
|
Loop time of 7.80222 on 1 procs for 5000 steps with 21316 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0 (0)
|
||||||
|
Neigh time (%) = 5.28019 (67.6755)
|
||||||
|
Comm time (%) = 0.629435 (8.06738)
|
||||||
|
Outpt time (%) = 0.00304389 (0.0390131)
|
||||||
|
Other time (%) = 1.88955 (24.2181)
|
||||||
|
|
||||||
|
Nlocal: 21316 ave 21316 max 21316 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 5000
|
||||||
|
Dangerous builds = 0
|
||||||
142
examples/srd/log.srd.mixture.18Feb13.linux.4
Normal file
142
examples/srd/log.srd.mixture.18Feb13.linux.4
Normal file
@ -0,0 +1,142 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d SRD only test
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
atom_modify first empty
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
# create box with big lattice
|
||||||
|
|
||||||
|
lattice sq 0.4
|
||||||
|
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||||
|
region box block 0 10 0 10 -0.5 0.5
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
|
||||||
|
2 by 2 by 1 MPI processor grid
|
||||||
|
|
||||||
|
# add SRD particles as hi density lattice
|
||||||
|
|
||||||
|
lattice sq 0.4
|
||||||
|
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||||
|
region plane block 0 10 0 10 -0.001 0.001
|
||||||
|
lattice sq 85.0
|
||||||
|
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
|
||||||
|
create_atoms 1 region plane
|
||||||
|
Created 21316 atoms
|
||||||
|
|
||||||
|
group empty type 2
|
||||||
|
0 atoms in group empty
|
||||||
|
|
||||||
|
mass 1 0.01
|
||||||
|
velocity all create 1.0 593849 loop geom
|
||||||
|
|
||||||
|
# settings - need dummy empty group to enable no communication
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 1 every 1 check no
|
||||||
|
|
||||||
|
communicate single group empty
|
||||||
|
|
||||||
|
# timestep is big and SRD frequency is 1
|
||||||
|
|
||||||
|
timestep 0.02
|
||||||
|
|
||||||
|
fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
# diagnostics
|
||||||
|
|
||||||
|
thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6]
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 250 dump.srd.pure
|
||||||
|
|
||||||
|
#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
run 5000
|
||||||
|
SRD info:
|
||||||
|
SRD/big particles = 21316 0
|
||||||
|
big particle diameter max/min = 0 1e+20
|
||||||
|
SRD temperature & lamda = 1 0.2
|
||||||
|
SRD max distance & max velocity = 0.8 40
|
||||||
|
SRD grid counts: 63 63 1
|
||||||
|
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
|
||||||
|
SRD per actual grid cell = 5.37062
|
||||||
|
SRD viscosity = 0.439647
|
||||||
|
big/SRD mass density ratio = 0
|
||||||
|
# of rescaled SRD velocities = 0
|
||||||
|
ave/max all velocity = 13.2735 24.2873
|
||||||
|
Memory usage per processor = 1.34975 Mbytes
|
||||||
|
Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
|
||||||
|
0 1 0 0.99995309 85.26 0 0 0
|
||||||
|
100 0.97718565 3969 0.97713981 83.314849 0 0 0
|
||||||
|
200 0.95953504 3969 0.95949002 81.809957 0 0 0
|
||||||
|
300 0.94384163 3969 0.94379735 80.471937 0 0 0
|
||||||
|
400 0.93018267 3969 0.93013903 79.307374 0 0 0
|
||||||
|
500 0.9189656 3969 0.91892248 78.351007 0 0 0
|
||||||
|
600 0.90794939 3969 0.9079068 77.411765 0 0 0
|
||||||
|
700 0.899123 3969 0.89908081 76.659227 0 0 0
|
||||||
|
800 0.89045828 3969 0.89041651 75.920473 0 0 0
|
||||||
|
900 0.88189664 3969 0.88185527 75.190507 0 0 0
|
||||||
|
1000 0.87511065 3969 0.87506959 74.611934 0 0 0
|
||||||
|
1100 0.86844868 3969 0.86840794 74.043934 0 0 0
|
||||||
|
1200 0.86236759 3969 0.86232713 73.52546 0 0 0
|
||||||
|
1300 0.85644064 3969 0.85640047 73.020129 0 0 0
|
||||||
|
1400 0.85088468 3969 0.85084476 72.546428 0 0 0
|
||||||
|
1500 0.84573938 3969 0.8456997 72.107739 0 0 0
|
||||||
|
1600 0.84169541 3969 0.84165592 71.76295 0 0 0
|
||||||
|
1700 0.83686816 3969 0.8368289 71.351379 0 0 0
|
||||||
|
1800 0.83199161 3969 0.83195258 70.935605 0 0 0
|
||||||
|
1900 0.82774228 3969 0.82770345 70.573307 0 0 0
|
||||||
|
2000 0.82446049 3969 0.82442181 70.293501 0 0 0
|
||||||
|
2100 0.82065145 3969 0.82061295 69.968743 0 0 0
|
||||||
|
2200 0.81761922 3969 0.81758087 69.710215 0 0 0
|
||||||
|
2300 0.81355286 3969 0.8135147 69.363517 0 0 0
|
||||||
|
2400 0.81040375 3969 0.81036573 69.095024 0 0 0
|
||||||
|
2500 0.80651947 3969 0.80648164 68.76385 0 0 0
|
||||||
|
2600 0.80304949 3969 0.80301181 68.467999 0 0 0
|
||||||
|
2700 0.80027966 3969 0.80024211 68.231843 0 0 0
|
||||||
|
2800 0.79726989 3969 0.79723248 67.97523 0 0 0
|
||||||
|
2900 0.79526953 3969 0.79523222 67.80468 0 0 0
|
||||||
|
3000 0.79213985 3969 0.79210268 67.537843 0 0 0
|
||||||
|
3100 0.79008514 3969 0.79004808 67.362659 0 0 0
|
||||||
|
3200 0.78760949 3969 0.78757254 67.151585 0 0 0
|
||||||
|
3300 0.78482758 3969 0.78479077 66.9144 0 0 0
|
||||||
|
3400 0.78225219 3969 0.7822155 66.694822 0 0 0
|
||||||
|
3500 0.78019518 3969 0.78015858 66.519441 0 0 0
|
||||||
|
3600 0.7782201 3969 0.77818359 66.351045 0 0 0
|
||||||
|
3700 0.77626555 3969 0.77622913 66.184401 0 0 0
|
||||||
|
3800 0.77429464 3969 0.77425832 66.016361 0 0 0
|
||||||
|
3900 0.7728635 3969 0.77282724 65.894342 0 0 0
|
||||||
|
4000 0.7712408 3969 0.77120462 65.75599 0 0 0
|
||||||
|
4100 0.76928811 3969 0.76925202 65.589504 0 0 0
|
||||||
|
4200 0.76768117 3969 0.76764516 65.452497 0 0 0
|
||||||
|
4300 0.76576395 3969 0.76572802 65.289034 0 0 0
|
||||||
|
4400 0.76375476 3969 0.76371893 65.117731 0 0 0
|
||||||
|
4500 0.76222055 3969 0.76218479 64.986924 0 0 0
|
||||||
|
4600 0.76007803 3969 0.76004237 64.804252 0 0 0
|
||||||
|
4700 0.75921155 3969 0.75917594 64.730377 0 0 0
|
||||||
|
4800 0.75699084 3969 0.75695533 64.541039 0 0 0
|
||||||
|
4900 0.75590428 3969 0.75586882 64.448399 0 0 0
|
||||||
|
5000 0.75435525 3969 0.75431986 64.316328 0 0 0
|
||||||
|
Loop time of 1.81957 on 4 procs for 5000 steps with 21316 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0 (0)
|
||||||
|
Neigh time (%) = 0.941133 (51.7228)
|
||||||
|
Comm time (%) = 0.315472 (17.3377)
|
||||||
|
Outpt time (%) = 0.00200444 (0.11016)
|
||||||
|
Other time (%) = 0.560961 (30.8293)
|
||||||
|
|
||||||
|
Nlocal: 5329 ave 5410 max 5266 min
|
||||||
|
Histogram: 1 0 0 2 0 0 0 0 0 1
|
||||||
|
Nghost: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 5000
|
||||||
|
Dangerous builds = 0
|
||||||
592
examples/srd/log.srd.pure.18Feb13.linux.1
Normal file
592
examples/srd/log.srd.pure.18Feb13.linux.1
Normal file
@ -0,0 +1,592 @@
|
|||||||
|
LAMMPS (18 Feb 2013)
|
||||||
|
# 2d SRD only test
|
||||||
|
|
||||||
|
units lj
|
||||||
|
atom_style atomic
|
||||||
|
atom_modify first empty
|
||||||
|
dimension 2
|
||||||
|
|
||||||
|
# create box with big lattice
|
||||||
|
|
||||||
|
lattice sq 0.4
|
||||||
|
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||||
|
region box block 0 10 0 10 -0.5 0.5
|
||||||
|
create_box 1 box
|
||||||
|
Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569)
|
||||||
|
1 by 1 by 1 MPI processor grid
|
||||||
|
|
||||||
|
# add SRD particles as hi density lattice
|
||||||
|
|
||||||
|
lattice sq 0.4
|
||||||
|
Lattice spacing in x,y,z = 1.58114 1.58114 1.58114
|
||||||
|
region plane block 0 10 0 10 -0.001 0.001
|
||||||
|
lattice sq 85.0
|
||||||
|
Lattice spacing in x,y,z = 0.108465 0.108465 0.108465
|
||||||
|
create_atoms 1 region plane
|
||||||
|
Created 21316 atoms
|
||||||
|
|
||||||
|
group empty type 2
|
||||||
|
0 atoms in group empty
|
||||||
|
|
||||||
|
mass 1 0.01
|
||||||
|
velocity all create 1.0 593849 loop geom
|
||||||
|
|
||||||
|
# settings - need dummy empty group to enable no communication
|
||||||
|
|
||||||
|
neighbor 0.3 bin
|
||||||
|
neigh_modify delay 1 every 1 check no
|
||||||
|
|
||||||
|
communicate single group empty
|
||||||
|
|
||||||
|
# timestep is big and SRD frequency is 1
|
||||||
|
|
||||||
|
timestep 0.02
|
||||||
|
|
||||||
|
fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip
|
||||||
|
fix 2 all enforce2d
|
||||||
|
|
||||||
|
# diagnostics
|
||||||
|
|
||||||
|
thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6]
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
#dump 1 all atom 250 dump.srd.pure
|
||||||
|
|
||||||
|
#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2
|
||||||
|
#dump_modify 1 pad 4
|
||||||
|
|
||||||
|
run 50000
|
||||||
|
SRD info:
|
||||||
|
SRD/big particles = 21316 0
|
||||||
|
big particle diameter max/min = 0 1e+20
|
||||||
|
SRD temperature & lamda = 1 0.2
|
||||||
|
SRD max distance & max velocity = 0.8 40
|
||||||
|
SRD grid counts: 63 63 1
|
||||||
|
SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114
|
||||||
|
SRD per actual grid cell = 5.37062
|
||||||
|
SRD viscosity = 0.439647
|
||||||
|
big/SRD mass density ratio = 0
|
||||||
|
# of rescaled SRD velocities = 0
|
||||||
|
ave/max all velocity = 13.2735 24.2873
|
||||||
|
Memory usage per processor = 4.08604 Mbytes
|
||||||
|
Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6]
|
||||||
|
0 1 0 0.99995309 85.26 0 0 0
|
||||||
|
100 0.97820615 3969 0.97816026 83.401857 0 0 0
|
||||||
|
200 0.9609326 3969 0.96088752 81.929113 0 0 0
|
||||||
|
300 0.94460302 3969 0.9445587 80.536853 0 0 0
|
||||||
|
400 0.93098293 3969 0.93093925 79.375605 0 0 0
|
||||||
|
500 0.91803208 3969 0.91798901 78.271415 0 0 0
|
||||||
|
600 0.90779378 3969 0.90775119 77.398497 0 0 0
|
||||||
|
700 0.89695247 3969 0.89691039 76.474168 0 0 0
|
||||||
|
800 0.88637078 3969 0.88632919 75.571972 0 0 0
|
||||||
|
900 0.87833669 3969 0.87829548 74.886986 0 0 0
|
||||||
|
1000 0.87030089 3969 0.87026006 74.201854 0 0 0
|
||||||
|
1100 0.86318709 3969 0.86314659 73.595331 0 0 0
|
||||||
|
1200 0.85736665 3969 0.85732643 73.099081 0 0 0
|
||||||
|
1300 0.85147901 3969 0.85143906 72.5971 0 0 0
|
||||||
|
1400 0.84496088 3969 0.84492124 72.041365 0 0 0
|
||||||
|
1500 0.83857476 3969 0.83853542 71.496884 0 0 0
|
||||||
|
1600 0.8336916 3969 0.83365249 71.080546 0 0 0
|
||||||
|
1700 0.82954371 3969 0.8295048 70.726897 0 0 0
|
||||||
|
1800 0.82570979 3969 0.82567105 70.400016 0 0 0
|
||||||
|
1900 0.82189413 3969 0.82185557 70.074693 0 0 0
|
||||||
|
2000 0.81818525 3969 0.81814687 69.758475 0 0 0
|
||||||
|
2100 0.81436257 3969 0.81432436 69.432552 0 0 0
|
||||||
|
2200 0.80997949 3969 0.80994149 69.058851 0 0 0
|
||||||
|
2300 0.80685831 3969 0.80682045 68.792739 0 0 0
|
||||||
|
2400 0.80374622 3969 0.80370851 68.527402 0 0 0
|
||||||
|
2500 0.80103773 3969 0.80100015 68.296477 0 0 0
|
||||||
|
2600 0.79858358 3969 0.79854611 68.087236 0 0 0
|
||||||
|
2700 0.79617295 3969 0.7961356 67.881706 0 0 0
|
||||||
|
2800 0.79312496 3969 0.79308775 67.621834 0 0 0
|
||||||
|
2900 0.79126456 3969 0.79122744 67.463216 0 0 0
|
||||||
|
3000 0.78897033 3969 0.78893331 67.26761 0 0 0
|
||||||
|
3100 0.78632296 3969 0.78628607 67.041895 0 0 0
|
||||||
|
3200 0.78442284 3969 0.78438604 66.879892 0 0 0
|
||||||
|
3300 0.78168316 3969 0.78164649 66.646306 0 0 0
|
||||||
|
3400 0.7788658 3969 0.77882926 66.406098 0 0 0
|
||||||
|
3500 0.77703408 3969 0.77699762 66.249925 0 0 0
|
||||||
|
3600 0.77441139 3969 0.77437506 66.026315 0 0 0
|
||||||
|
3700 0.7723528 3969 0.77231656 65.850799 0 0 0
|
||||||
|
3800 0.77019626 3969 0.77016013 65.666933 0 0 0
|
||||||
|
3900 0.76835687 3969 0.76832082 65.510107 0 0 0
|
||||||
|
4000 0.76701071 3969 0.76697473 65.395333 0 0 0
|
||||||
|
4100 0.76552115 3969 0.76548523 65.268333 0 0 0
|
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27200 0.64310948 3969 0.64307931 54.831515 0 0 0
|
||||||
|
27300 0.64277861 3969 0.64274846 54.803304 0 0 0
|
||||||
|
27400 0.64258673 3969 0.64255658 54.786944 0 0 0
|
||||||
|
27500 0.64252628 3969 0.64249613 54.78179 0 0 0
|
||||||
|
27600 0.64235896 3969 0.64232882 54.767525 0 0 0
|
||||||
|
27700 0.64208372 3969 0.6420536 54.744058 0 0 0
|
||||||
|
27800 0.64182094 3969 0.64179083 54.721653 0 0 0
|
||||||
|
27900 0.64148669 3969 0.64145659 54.693155 0 0 0
|
||||||
|
28000 0.64125326 3969 0.64122318 54.673253 0 0 0
|
||||||
|
28100 0.64103292 3969 0.64100285 54.654467 0 0 0
|
||||||
|
28200 0.64082254 3969 0.64079248 54.63653 0 0 0
|
||||||
|
28300 0.6405284 3969 0.64049835 54.611451 0 0 0
|
||||||
|
28400 0.64021318 3969 0.64018315 54.584576 0 0 0
|
||||||
|
28500 0.64015068 3969 0.64012065 54.579247 0 0 0
|
||||||
|
28600 0.63998809 3969 0.63995807 54.565385 0 0 0
|
||||||
|
28700 0.63978855 3969 0.63975854 54.548372 0 0 0
|
||||||
|
28800 0.63947367 3969 0.63944367 54.521525 0 0 0
|
||||||
|
28900 0.63929881 3969 0.63926881 54.506616 0 0 0
|
||||||
|
29000 0.63920796 3969 0.63917798 54.498871 0 0 0
|
||||||
|
29100 0.63913063 3969 0.63910065 54.492278 0 0 0
|
||||||
|
29200 0.63890814 3969 0.63887816 54.473308 0 0 0
|
||||||
|
29300 0.63873067 3969 0.6387007 54.458177 0 0 0
|
||||||
|
29400 0.63840257 3969 0.63837262 54.430203 0 0 0
|
||||||
|
29500 0.63807922 3969 0.63804929 54.402634 0 0 0
|
||||||
|
29600 0.63770182 3969 0.6376719 54.370457 0 0 0
|
||||||
|
29700 0.63751938 3969 0.63748947 54.354902 0 0 0
|
||||||
|
29800 0.63718975 3969 0.63715986 54.326798 0 0 0
|
||||||
|
29900 0.63701724 3969 0.63698736 54.31209 0 0 0
|
||||||
|
30000 0.63695501 3969 0.63692513 54.306784 0 0 0
|
||||||
|
30100 0.63688632 3969 0.63685644 54.300927 0 0 0
|
||||||
|
30200 0.63656586 3969 0.636536 54.273606 0 0 0
|
||||||
|
30300 0.63631399 3969 0.63628413 54.25213 0 0 0
|
||||||
|
30400 0.63628167 3969 0.63625182 54.249376 0 0 0
|
||||||
|
30500 0.63606824 3969 0.6360384 54.231178 0 0 0
|
||||||
|
30600 0.63605195 3969 0.63602211 54.22979 0 0 0
|
||||||
|
30700 0.63596734 3969 0.6359375 54.222575 0 0 0
|
||||||
|
30800 0.63561953 3969 0.63558971 54.192921 0 0 0
|
||||||
|
30900 0.63544334 3969 0.63541353 54.177899 0 0 0
|
||||||
|
31000 0.63522544 3969 0.63519564 54.159321 0 0 0
|
||||||
|
31100 0.6351288 3969 0.63509901 54.151082 0 0 0
|
||||||
|
31200 0.63499354 3969 0.63496375 54.139549 0 0 0
|
||||||
|
31300 0.63474243 3969 0.63471266 54.11814 0 0 0
|
||||||
|
31400 0.63462563 3969 0.63459586 54.108182 0 0 0
|
||||||
|
31500 0.63442227 3969 0.63439251 54.090843 0 0 0
|
||||||
|
31600 0.63427435 3969 0.63424459 54.078231 0 0 0
|
||||||
|
31700 0.63417117 3969 0.63414142 54.069434 0 0 0
|
||||||
|
31800 0.63409159 3969 0.63406184 54.062649 0 0 0
|
||||||
|
31900 0.63396679 3969 0.63393705 54.052009 0 0 0
|
||||||
|
32000 0.63379876 3969 0.63376903 54.037683 0 0 0
|
||||||
|
32100 0.63366817 3969 0.63363844 54.026548 0 0 0
|
||||||
|
32200 0.63353241 3969 0.63350269 54.014973 0 0 0
|
||||||
|
32300 0.63342578 3969 0.63339606 54.005882 0 0 0
|
||||||
|
32400 0.63337394 3969 0.63334423 54.001462 0 0 0
|
||||||
|
32500 0.63324144 3969 0.63321173 53.990165 0 0 0
|
||||||
|
32600 0.63310113 3969 0.63307143 53.978202 0 0 0
|
||||||
|
32700 0.63294149 3969 0.6329118 53.964592 0 0 0
|
||||||
|
32800 0.63259693 3969 0.63256726 53.935214 0 0 0
|
||||||
|
32900 0.63245668 3969 0.63242701 53.923256 0 0 0
|
||||||
|
33000 0.6324026 3969 0.63237293 53.918646 0 0 0
|
||||||
|
33100 0.63222205 3969 0.63219239 53.903252 0 0 0
|
||||||
|
33200 0.63205376 3969 0.63202411 53.888904 0 0 0
|
||||||
|
33300 0.63174347 3969 0.63171383 53.862448 0 0 0
|
||||||
|
33400 0.63171305 3969 0.63168342 53.859855 0 0 0
|
||||||
|
33500 0.63131769 3969 0.63128807 53.826146 0 0 0
|
||||||
|
33600 0.63109597 3969 0.63106636 53.807242 0 0 0
|
||||||
|
33700 0.63093364 3969 0.63090404 53.793402 0 0 0
|
||||||
|
33800 0.63087973 3969 0.63085014 53.788806 0 0 0
|
||||||
|
33900 0.63072852 3969 0.63069893 53.775914 0 0 0
|
||||||
|
34000 0.63059693 3969 0.63056735 53.764694 0 0 0
|
||||||
|
34100 0.63049206 3969 0.63046249 53.755753 0 0 0
|
||||||
|
34200 0.63034719 3969 0.63031762 53.743401 0 0 0
|
||||||
|
34300 0.63026617 3969 0.63023661 53.736494 0 0 0
|
||||||
|
34400 0.63018731 3969 0.63015775 53.72977 0 0 0
|
||||||
|
34500 0.6300594 3969 0.63002984 53.718865 0 0 0
|
||||||
|
34600 0.62995431 3969 0.62992475 53.709904 0 0 0
|
||||||
|
34700 0.62984886 3969 0.62981931 53.700914 0 0 0
|
||||||
|
34800 0.62972614 3969 0.62969659 53.69045 0 0 0
|
||||||
|
34900 0.62962855 3969 0.62959901 53.68213 0 0 0
|
||||||
|
35000 0.62960524 3969 0.6295757 53.680143 0 0 0
|
||||||
|
35100 0.62950268 3969 0.62947315 53.671398 0 0 0
|
||||||
|
35200 0.6294079 3969 0.62937837 53.663317 0 0 0
|
||||||
|
35300 0.6292272 3969 0.62919768 53.647911 0 0 0
|
||||||
|
35400 0.62909492 3969 0.62906541 53.636633 0 0 0
|
||||||
|
35500 0.62872709 3969 0.6286976 53.605272 0 0 0
|
||||||
|
35600 0.62861162 3969 0.62858213 53.595427 0 0 0
|
||||||
|
35700 0.6283015 3969 0.62827202 53.568986 0 0 0
|
||||||
|
35800 0.62828877 3969 0.62825929 53.5679 0 0 0
|
||||||
|
35900 0.62806319 3969 0.62803372 53.548667 0 0 0
|
||||||
|
36000 0.62796618 3969 0.62793672 53.540397 0 0 0
|
||||||
|
36100 0.62783101 3969 0.62780155 53.528872 0 0 0
|
||||||
|
36200 0.62773248 3969 0.62770303 53.520472 0 0 0
|
||||||
|
36300 0.62742807 3969 0.62739864 53.494518 0 0 0
|
||||||
|
36400 0.62700323 3969 0.62697382 53.458295 0 0 0
|
||||||
|
36500 0.62686509 3969 0.62683568 53.446518 0 0 0
|
||||||
|
36600 0.62666666 3969 0.62663726 53.429599 0 0 0
|
||||||
|
36700 0.62643423 3969 0.62640484 53.409782 0 0 0
|
||||||
|
36800 0.62625042 3969 0.62622104 53.394111 0 0 0
|
||||||
|
36900 0.62600472 3969 0.62597535 53.373163 0 0 0
|
||||||
|
37000 0.62592898 3969 0.62589961 53.366705 0 0 0
|
||||||
|
37100 0.62570824 3969 0.62567889 53.347885 0 0 0
|
||||||
|
37200 0.62563637 3969 0.62560702 53.341757 0 0 0
|
||||||
|
37300 0.62544303 3969 0.62541369 53.325272 0 0 0
|
||||||
|
37400 0.62520832 3969 0.62517899 53.305261 0 0 0
|
||||||
|
37500 0.62490703 3969 0.62487771 53.279573 0 0 0
|
||||||
|
37600 0.6247067 3969 0.6246774 53.262493 0 0 0
|
||||||
|
37700 0.62455953 3969 0.62453023 53.249945 0 0 0
|
||||||
|
37800 0.62452233 3969 0.62449303 53.246774 0 0 0
|
||||||
|
37900 0.624417 3969 0.62438771 53.237794 0 0 0
|
||||||
|
38000 0.62427231 3969 0.62424302 53.225457 0 0 0
|
||||||
|
38100 0.62418507 3969 0.62415579 53.218019 0 0 0
|
||||||
|
38200 0.62404376 3969 0.62401448 53.205971 0 0 0
|
||||||
|
38300 0.62387501 3969 0.62384574 53.191583 0 0 0
|
||||||
|
38400 0.62360533 3969 0.62357607 53.16859 0 0 0
|
||||||
|
38500 0.62354562 3969 0.62351637 53.1635 0 0 0
|
||||||
|
38600 0.62337088 3969 0.62334164 53.148602 0 0 0
|
||||||
|
38700 0.62326079 3969 0.62323155 53.139215 0 0 0
|
||||||
|
38800 0.62318056 3969 0.62315132 53.132374 0 0 0
|
||||||
|
38900 0.6230786 3969 0.62304937 53.123682 0 0 0
|
||||||
|
39000 0.62296011 3969 0.62293088 53.113579 0 0 0
|
||||||
|
39100 0.62287001 3969 0.62284078 53.105897 0 0 0
|
||||||
|
39200 0.62263897 3969 0.62260976 53.086198 0 0 0
|
||||||
|
39300 0.62252359 3969 0.62249439 53.076362 0 0 0
|
||||||
|
39400 0.62241437 3969 0.62238517 53.067049 0 0 0
|
||||||
|
39500 0.6223609 3969 0.6223317 53.06249 0 0 0
|
||||||
|
39600 0.62212688 3969 0.62209769 53.042537 0 0 0
|
||||||
|
39700 0.62201961 3969 0.62199043 53.033392 0 0 0
|
||||||
|
39800 0.62198795 3969 0.62195877 53.030692 0 0 0
|
||||||
|
39900 0.62196834 3969 0.62193916 53.029021 0 0 0
|
||||||
|
40000 0.6218094 3969 0.62178023 53.015469 0 0 0
|
||||||
|
40100 0.6215866 3969 0.62155744 52.996473 0 0 0
|
||||||
|
40200 0.62146558 3969 0.62143643 52.986156 0 0 0
|
||||||
|
40300 0.62137764 3969 0.62134849 52.978658 0 0 0
|
||||||
|
40400 0.62133186 3969 0.62130271 52.974754 0 0 0
|
||||||
|
40500 0.62111418 3969 0.62108504 52.956195 0 0 0
|
||||||
|
40600 0.62101535 3969 0.62098622 52.947769 0 0 0
|
||||||
|
40700 0.62081247 3969 0.62078335 52.930471 0 0 0
|
||||||
|
40800 0.62047613 3969 0.62044702 52.901795 0 0 0
|
||||||
|
40900 0.62037069 3969 0.62034159 52.892805 0 0 0
|
||||||
|
41000 0.62012613 3969 0.62009703 52.871953 0 0 0
|
||||||
|
41100 0.61995566 3969 0.61992657 52.857419 0 0 0
|
||||||
|
41200 0.61971714 3969 0.61968807 52.837083 0 0 0
|
||||||
|
41300 0.61966879 3969 0.61963972 52.832961 0 0 0
|
||||||
|
41400 0.61961767 3969 0.6195886 52.828602 0 0 0
|
||||||
|
41500 0.61949527 3969 0.6194662 52.818166 0 0 0
|
||||||
|
41600 0.61944917 3969 0.61942011 52.814237 0 0 0
|
||||||
|
41700 0.61918171 3969 0.61915267 52.791433 0 0 0
|
||||||
|
41800 0.61906162 3969 0.61903257 52.781193 0 0 0
|
||||||
|
41900 0.6189932 3969 0.61896416 52.77536 0 0 0
|
||||||
|
42000 0.61877139 3969 0.61874237 52.756449 0 0 0
|
||||||
|
42100 0.61869222 3969 0.6186632 52.749699 0 0 0
|
||||||
|
42200 0.61867075 3969 0.61864173 52.747868 0 0 0
|
||||||
|
42300 0.61856182 3969 0.6185328 52.738581 0 0 0
|
||||||
|
42400 0.61832648 3969 0.61829747 52.718515 0 0 0
|
||||||
|
42500 0.61815582 3969 0.61812682 52.703966 0 0 0
|
||||||
|
42600 0.61801373 3969 0.61798474 52.691851 0 0 0
|
||||||
|
42700 0.61787582 3969 0.61784684 52.680093 0 0 0
|
||||||
|
42800 0.61769691 3969 0.61766793 52.664838 0 0 0
|
||||||
|
42900 0.61755081 3969 0.61752184 52.652382 0 0 0
|
||||||
|
43000 0.61742325 3969 0.61739429 52.641506 0 0 0
|
||||||
|
43100 0.61737105 3969 0.61734208 52.637055 0 0 0
|
||||||
|
43200 0.61728809 3969 0.61725914 52.629983 0 0 0
|
||||||
|
43300 0.61717888 3969 0.61714992 52.620671 0 0 0
|
||||||
|
43400 0.61714621 3969 0.61711726 52.617886 0 0 0
|
||||||
|
43500 0.617032 3969 0.61700306 52.608149 0 0 0
|
||||||
|
43600 0.61695069 3969 0.61692175 52.601216 0 0 0
|
||||||
|
43700 0.61680974 3969 0.6167808 52.589198 0 0 0
|
||||||
|
43800 0.6165914 3969 0.61656247 52.570583 0 0 0
|
||||||
|
43900 0.61644498 3969 0.61641606 52.558099 0 0 0
|
||||||
|
44000 0.61624605 3969 0.61621714 52.541138 0 0 0
|
||||||
|
44100 0.61605498 3969 0.61602608 52.524848 0 0 0
|
||||||
|
44200 0.61603649 3969 0.61600759 52.523271 0 0 0
|
||||||
|
44300 0.61588387 3969 0.61585498 52.510259 0 0 0
|
||||||
|
44400 0.61570808 3969 0.61567919 52.495271 0 0 0
|
||||||
|
44500 0.61556942 3969 0.61554054 52.483449 0 0 0
|
||||||
|
44600 0.61532261 3969 0.61529375 52.462406 0 0 0
|
||||||
|
44700 0.61510005 3969 0.6150712 52.443431 0 0 0
|
||||||
|
44800 0.6149233 3969 0.61489445 52.428361 0 0 0
|
||||||
|
44900 0.61491162 3969 0.61488277 52.427365 0 0 0
|
||||||
|
45000 0.61483931 3969 0.61481046 52.421199 0 0 0
|
||||||
|
45100 0.61468886 3969 0.61466002 52.408372 0 0 0
|
||||||
|
45200 0.61442491 3969 0.61439609 52.385868 0 0 0
|
||||||
|
45300 0.61428911 3969 0.6142603 52.37429 0 0 0
|
||||||
|
45400 0.61399317 3969 0.61396436 52.349057 0 0 0
|
||||||
|
45500 0.61395633 3969 0.61392752 52.345916 0 0 0
|
||||||
|
45600 0.61377471 3969 0.61374592 52.330432 0 0 0
|
||||||
|
45700 0.61364293 3969 0.61361414 52.319196 0 0 0
|
||||||
|
45800 0.61344512 3969 0.61341634 52.302331 0 0 0
|
||||||
|
45900 0.61341863 3969 0.61338985 52.300073 0 0 0
|
||||||
|
46000 0.61330177 3969 0.61327299 52.290109 0 0 0
|
||||||
|
46100 0.61327106 3969 0.61324229 52.287491 0 0 0
|
||||||
|
46200 0.61317097 3969 0.61314221 52.278957 0 0 0
|
||||||
|
46300 0.61317049 3969 0.61314172 52.278916 0 0 0
|
||||||
|
46400 0.6130128 3969 0.61298404 52.265471 0 0 0
|
||||||
|
46500 0.6129265 3969 0.61289774 52.258113 0 0 0
|
||||||
|
46600 0.61287795 3969 0.61284919 52.253974 0 0 0
|
||||||
|
46700 0.61282126 3969 0.61279251 52.249141 0 0 0
|
||||||
|
46800 0.61278258 3969 0.61275383 52.245843 0 0 0
|
||||||
|
46900 0.61274877 3969 0.61272002 52.24296 0 0 0
|
||||||
|
47000 0.61274728 3969 0.61271853 52.242833 0 0 0
|
||||||
|
47100 0.61245886 3969 0.61243013 52.218243 0 0 0
|
||||||
|
47200 0.61239156 3969 0.61236284 52.212505 0 0 0
|
||||||
|
47300 0.61229827 3969 0.61226954 52.20455 0 0 0
|
||||||
|
47400 0.61207937 3969 0.61205066 52.185887 0 0 0
|
||||||
|
47500 0.61194794 3969 0.61191923 52.174681 0 0 0
|
||||||
|
47600 0.61180987 3969 0.61178117 52.162909 0 0 0
|
||||||
|
47700 0.61176976 3969 0.61174106 52.159489 0 0 0
|
||||||
|
47800 0.61165104 3969 0.61162235 52.149368 0 0 0
|
||||||
|
47900 0.61141988 3969 0.6113912 52.129659 0 0 0
|
||||||
|
48000 0.61137748 3969 0.6113488 52.126044 0 0 0
|
||||||
|
48100 0.61121252 3969 0.61118384 52.111979 0 0 0
|
||||||
|
48200 0.61117455 3969 0.61114588 52.108742 0 0 0
|
||||||
|
48300 0.61111136 3969 0.61108269 52.103355 0 0 0
|
||||||
|
48400 0.61093646 3969 0.6109078 52.088443 0 0 0
|
||||||
|
48500 0.61067331 3969 0.61064466 52.066006 0 0 0
|
||||||
|
48600 0.61043694 3969 0.6104083 52.045854 0 0 0
|
||||||
|
48700 0.61026778 3969 0.61023915 52.031431 0 0 0
|
||||||
|
48800 0.61016372 3969 0.6101351 52.022559 0 0 0
|
||||||
|
48900 0.61011765 3969 0.61008903 52.018631 0 0 0
|
||||||
|
49000 0.60997107 3969 0.60994245 52.006133 0 0 0
|
||||||
|
49100 0.60993922 3969 0.60991061 52.003418 0 0 0
|
||||||
|
49200 0.60975505 3969 0.60972645 51.987716 0 0 0
|
||||||
|
49300 0.60974829 3969 0.60971969 51.98714 0 0 0
|
||||||
|
49400 0.60957382 3969 0.60954522 51.972264 0 0 0
|
||||||
|
49500 0.60955235 3969 0.60952375 51.970433 0 0 0
|
||||||
|
49600 0.60943752 3969 0.60940893 51.960643 0 0 0
|
||||||
|
49700 0.60933561 3969 0.60930703 51.951954 0 0 0
|
||||||
|
49800 0.60927605 3969 0.60924747 51.946876 0 0 0
|
||||||
|
49900 0.60916151 3969 0.60913293 51.93711 0 0 0
|
||||||
|
50000 0.60916151 3969 0.60913293 51.93711 0 0 0
|
||||||
|
Loop time of 78.2941 on 1 procs for 50000 steps with 21316 atoms
|
||||||
|
|
||||||
|
Pair time (%) = 0 (0)
|
||||||
|
Neigh time (%) = 53.0985 (67.8193)
|
||||||
|
Comm time (%) = 6.29667 (8.04233)
|
||||||
|
Outpt time (%) = 0.0304518 (0.0388941)
|
||||||
|
Other time (%) = 18.8685 (24.0995)
|
||||||
|
|
||||||
|
Nlocal: 21316 ave 21316 max 21316 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Nghost: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||||
|
|
||||||
|
Total # of neighbors = 0
|
||||||
|
Ave neighs/atom = 0
|
||||||
|
Neighbor list builds = 50000
|
||||||
|
Dangerous builds = 0
|
||||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user