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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10651 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones 2013-08-22 23:15:47 +00:00
parent 168714abb9
commit a3d7d3af34
10 changed files with 436 additions and 1000 deletions
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60
regress/melt/log.melt.18Feb13.linux.1
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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

0
regress/melt/log.melt.18Feb13.linux.4 → regress/melt/log.melt.linux.4
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2
regress/min/in.min.box
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@ -9,6 +9,7 @@ atom_style atomic
lattice sq2 0.8442
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
thermo_style custom step temp pe pxx pyy pxy
create_atoms 1 box
mass 1 1.0
velocity all create 5.0 87287 loop geom
@ -26,6 +27,5 @@ velocity all create 0.0 1
thermo 50
minimize 1.0e-6 0.001 1000 10000
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

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regress/min/log.min.18Feb13.linux.1
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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

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regress/min/log.min.18Feb13.linux.4
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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
regress/min/log.min.box.18Feb13.linux.1
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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
regress/min/log.min.box.18Feb13.linux.4
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@ -1,353 +0,0 @@
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

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regress/min/log.min.box.linux.4 Normal file
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thermo_modify format float %22.16g
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
thermo_style custom step temp pe pxx pyy pxy
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:664)
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
thermo 100
run 1000
Memory usage per processor = 2.06131 Mbytes
Step Temp PotEng Pxx Pyy Pxy
0 5 -2.461717 4.8446721 5.1934297 -0.021185605
100 3.2788864 -0.74311698 15.13728 16.688385 -0.13039086
200 3.3041082 -0.77000277 15.112653 16.092652 -0.15719124
300 3.3840228 -0.84859211 15.866192 14.510214 0.43596695
400 3.3916063 -0.85694601 15.440117 15.327588 -0.40886736
500 3.3136052 -0.77935264 15.526339 16.140252 0.14800908
600 3.3888915 -0.85213742 15.009217 15.3163 0.2544259
700 3.2123632 -0.67641807 16.052563 16.56862 -0.40174504
800 3.3016497 -0.76571656 15.797225 15.48117 -0.066795543
900 3.4621454 -0.9260857 14.547941 14.997988 0.52470514
1000 3.2803075 -0.74465936 16.254614 15.41658 -0.58853939
Loop time of 0.150018 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.0741317 (49.4152)
Neigh time (%) = 0.0260313 (17.3521)
Comm time (%) = 0.0371104 (24.7373)
Outpt time (%) = 0.000306547 (0.20434)
Other time (%) = 0.0124381 (8.29105)
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 = 2.75261 Mbytes
Step Temp PotEng Pxx Pyy Pxy
1000 0 -0.74465936 13.356463 12.783183 -0.38683262
1050 0 -2.8198371 -1.1342845 -1.0864736 0.038082467
1100 0 -2.8554989 -1.0568419 -1.1603959 0.013709853
1150 0 -2.8646695 -1.0162886 -1.1061819 0.021389354
1200 0 -2.8688213 -1.0541419 -1.0929891 0.0028248833
1250 0 -2.8764988 -1.0459176 -1.0959241 0.049805
1300 0 -2.8776606 -1.0530918 -1.1141788 0.05731449
1350 0 -2.8789379 -1.0481324 -1.1404108 0.035720707
1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201
Loop time of 0.23541 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 (%) = 0.15347 (65.1926)
Neigh time (%) = 0.00975943 (4.14572)
Comm time (%) = 0.0477005 (20.2627)
Outpt time (%) = 0.000189364 (0.0804402)
Other time (%) = 0.0242908 (10.3185)
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
min_modify line quadratic
minimize 0.0 1.0e-6 10000 100000
Memory usage per processor = 2.75261 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 0.0397236
1850 0 -2.8733692 1.0063823 2.0084147 0.038402346
1900 0 -2.8743309 0.99390825 1.9917112 0.036653393
1950 0 -2.8747275 0.99296382 1.990551 0.03546065
2000 0 -2.8750021 0.99481655 1.9929497 0.034106229
2050 0 -2.8753234 0.9952595 1.9937091 0.032945475
2100 0 -2.8756779 0.99559778 1.9938914 0.031572327
2150 0 -2.8756378 1.0040013 2.0054123 0.030743908
2200 0 -2.8762771 0.99204187 1.9892722 0.029598229
2250 0 -2.8763962 0.99621035 1.9951999 0.028508126
2300 0 -2.8767096 0.99177935 1.9889303 0.027923296
2350 0 -2.8769679 0.99269877 1.9902617 0.026808323
2400 0 -2.8771042 0.99380193 1.9916833 0.025975215
2450 0 -2.8775424 0.99184579 1.97938 0.025568872
2500 0 -2.8771356 0.99828478 2.0052062 0.024736775
2550 0 -2.877267 1.002676 2.0046612 0.024421018
2600 0 -2.8773832 1.0034348 2.0036706 0.024252349
2650 0 -2.8774775 1.0022588 2.0041156 0.023860843
2700 0 -2.8775652 1.0037083 2.0040202 0.023507268
2750 0 -2.8776593 1.0024326 2.0044148 0.023198797
2800 0 -2.8777453 1.004064 2.0045537 0.02302249
2850 0 -2.8778605 1.002326 2.0041875 0.022701703
2900 0 -2.8779421 1.0039705 2.0044106 0.022501874
2950 0 -2.8780576 1.002205 2.004013 0.022286397
3000 0 -2.878144 1.0037936 2.0042112 0.022144639
3050 0 -2.878249 1.0024755 2.0043935 0.021868589
3100 0 -2.8783173 1.0046799 2.0055732 0.021796983
3150 0 -2.8784512 1.0027747 2.004865 0.021615784
3200 0 -2.878559 1.0041666 2.0046652 0.021479582
3250 0 -2.8786922 1.0022404 2.0040831 0.021320532
3300 0 -2.8787858 1.004096 2.004605 0.021189288
3350 0 -2.8789129 1.0026981 2.0047187 0.021127453
3400 0 -2.8790212 1.0043735 2.004995 0.021058606
3450 0 -2.879164 1.0027335 2.0047872 0.020974272
3500 0 -2.8792771 1.0044701 2.0051521 0.021070297
3550 0 -2.8794328 1.0028145 2.0049374 0.021192579
3600 0 -2.8795734 1.0042313 2.0047744 0.021292395
3650 0 -2.879737 1.0026704 2.0046899 0.02145695
3700 0 -2.8798799 1.004187 2.0046906 0.021670499
3750 0 -2.8800527 1.0025941 2.0045865 0.021931753
3800 0 -2.8801953 1.0043711 2.0050675 0.022267529
3850 0 -2.8803779 1.0028975 2.0049127 0.022644016
3900 0 -2.8805489 1.0042463 2.004839 0.02303546
3950 0 -2.8807459 1.0026018 2.0045822 0.023487163
4000 0 -2.8809206 1.0043211 2.0049365 0.024057735
4050 0 -2.8811306 1.0026751 2.0046604 0.024548779
4100 0 -2.8813175 1.0042501 2.004809 0.025223226
4150 0 -2.8815321 1.0026815 2.0047067 0.025879137
4200 0 -2.8817332 1.0041815 2.0047364 0.026433221
4250 0 -2.8819535 1.0027639 2.0047971 0.027074381
4300 0 -2.8821659 1.0043035 2.0049339 0.027735264
4350 0 -2.8824058 1.0026584 2.0046633 0.028227149
4400 0 -2.8826202 1.0043862 2.0050759 0.028797209
4450 0 -2.8828729 1.0026433 2.0046321 0.029235838
4500 0 -2.8830923 1.0043564 2.0050234 0.02975293
4550 0 -2.8833455 1.0028816 2.0049263 0.030073279
4600 0 -2.883583 1.0043256 2.0049185 0.030466167
4650 0 -2.8838564 1.0023697 2.0041961 0.030854459
4700 0 -2.8840754 1.0044469 2.0051821 0.031197341
4750 0 -2.8843436 1.002831 2.004918 0.031355133
4800 0 -2.8845917 1.0043757 2.0050274 0.031541443
4850 0 -2.8848671 1.0026986 2.0047156 0.031566784
4900 0 -2.8851161 1.0043141 2.0049762 0.031572733
4950 0 -2.8853964 1.002652 2.0046411 0.031331471
5000 0 -2.8856417 1.0044257 2.0051427 0.031202878
5050 0 -2.8859278 1.0027456 2.0047471 0.030775914
5100 0 -2.8861877 1.0042977 2.0049634 0.030441144
5150 0 -2.8864767 1.0027464 2.0047758 0.02978153
5200 0 -2.8867453 1.0043008 2.0049616 0.029063209
5250 0 -2.8870354 1.0027935 2.0048062 0.028245435
5300 0 -2.8873071 1.0043601 2.0050267 0.027521725
5350 0 -2.8876114 1.0026214 2.0046039 0.026634954
5400 0 -2.8878769 1.0044164 2.0051328 0.025778952
5450 0 -2.8881844 1.0027016 2.0046846 0.024723834
5500 0 -2.8884558 1.0044785 2.0052265 0.023706189
5550 0 -2.8887683 1.0027546 2.0048109 0.022459744
5600 0 -2.8890403 1.0045591 2.0053059 0.021203171
5650 0 -2.8893593 1.0027144 2.0047631 0.01970551
5700 0 -2.8896364 1.0046104 2.0053635 0.018169806
5750 0 -2.8899325 1.0032692 2.0055741 0.016385922
5800 0 -2.890229 1.0045078 2.0052321 0.014521168
5850 0 -2.8905415 1.0028424 2.0050024 0.012524183
5900 0 -2.8908238 1.0049628 2.0057692 0.010448481
5950 0 -2.8911634 1.0028239 2.0050924 0.0079933472
6000 0 -2.8914615 1.0049197 2.0055042 0.005512578
6050 0 -2.891809 1.0028681 2.0051886 0.0027066075
6100 0 -2.8921275 1.0052354 2.0059119 -1.5170443e-05
6150 0 -2.8925311 1.0024862 2.0049609 -0.002795792
6200 0 -2.8928601 1.0017098 2.0049899 -0.0052253341
6250 0 -2.8930615 1.0053803 2.0075809 -0.007194133
6300 0 -2.8935352 0.99905571 2.0016145 -0.0096001474
6350 0 -2.8937999 1.0039512 2.0027194 -0.011453741
6400 0 -2.8941238 1.0043347 2.0074111 -0.014196468
6450 0 -2.8946531 1.0056365 2.0061099 -0.017009608
6500 0 -2.8952396 1.0028504 2.005439 -0.019176641
6550 0 -2.8957887 1.0051549 2.0054964 -0.020783746
6600 0 -2.8963492 1.0033409 2.0059471 -0.021761418
6650 0 -2.8969158 1.0053128 2.0057702 -0.021968895
6700 0 -2.8976272 1.0027282 2.0057251 -0.022086108
6750 0 -2.8982968 1.0065938 2.0050641 -0.022568539
6800 0 -2.8989096 0.99666307 1.9917715 -0.023001041
6850 0 -2.8988567 1.0016996 2.00386 -0.023549106
6900 0 -2.899188 1.0018864 1.9973057 -0.023696051
6950 0 -2.8992845 1.0019601 2.0057552 -0.024164521
7000 0 -2.8996208 1.0047972 2.0009263 -0.024097154
7050 0 -2.9002588 0.99084281 1.9901195 -0.024350033
7100 0 -2.9004617 0.99703388 1.994421 -0.024490655
7150 0 -2.9011318 0.99392438 1.9936356 -0.024358695
7200 0 -2.9017299 0.99584554 1.9930404 -0.024166501
7250 0 -2.9022782 0.99338994 1.9925907 -0.023714272
7300 0 -2.9027424 0.99574804 1.992852 -0.023226666
7350 0 -2.9032209 0.99325942 1.9924179 -0.022676492
7400 0 -2.9036195 0.99587935 1.9930234 -0.022050714
7450 0 -2.9040602 0.99304372 1.9924225 -0.021334064
7500 0 -2.9044456 0.99574399 1.9929621 -0.020468113
7550 0 -2.9048928 0.99283125 1.9916196 -0.019745152
7600 0 -2.9052487 0.99613353 1.9929757 -0.01878099
7650 0 -2.9056838 0.9930926 1.9921128 -0.018076523
7700 0 -2.9060803 0.99531672 1.9923106 -0.017274375
7750 0 -2.9065194 0.99295164 1.9918983 -0.016776812
7800 0 -2.9069076 0.99581999 1.9928558 -0.016414512
7850 0 -2.9073591 0.9931813 1.9923196 -0.016151505
7900 0 -2.9077762 0.9952822 1.9923704 -0.015884543
7950 0 -2.9082184 0.99303267 1.9919 -0.015770026
8000 0 -2.9086243 0.99571188 1.9925882 -0.015502696
8050 0 -2.9090693 0.99302809 1.9920738 -0.015387613
8100 0 -2.909466 0.99566468 1.9926533 -0.015174688
8150 0 -2.9099165 0.9930803 1.9918066 -0.01527935
8200 0 -2.910309 0.99578925 1.9926599 -0.015137929
8250 0 -2.9107625 0.99296173 1.9917783 -0.01501993
8300 0 -2.9111717 0.99561737 1.9925441 -0.014840463
8350 0 -2.9116459 0.9930842 1.9920006 -0.014651227
8400 0 -2.9120664 0.99589068 1.9929837 -0.014404733
8450 0 -2.9125817 0.99327737 1.9923055 -0.014166223
8500 0 -2.9130964 0.995764 1.9929219 -0.013745204
8550 0 -2.913721 0.99359811 1.9926788 -0.013240653
8600 0 -2.9139305 1.0052621 2.0063975 -0.012763335
8650 0 -2.9144207 1.000171 2.0022216 -0.012252306
8700 0 -2.9149447 0.99704589 1.9923337 -0.011530912
8750 0 -2.9152104 0.99413522 1.9954113 -0.011224718
8800 0 -2.9154304 1.0041572 1.996481 -0.010486614
8850 0 -2.9159535 0.99229149 1.9896902 -0.010138691
8900 0 -2.9161096 0.99893906 1.9947765 -0.0098973816
8950 0 -2.9163734 0.99613603 1.9962343 -0.0097646929
9000 0 -2.916772 0.99746648 1.9948787 -0.009559373
9050 0 -2.9169999 1.0038678 2.0028722 -0.0099005156
9100 0 -2.9171948 1.0055979 2.005962 -0.010168465
9150 0 -2.9175792 1.0056384 2.0055831 -0.010545324
9200 0 -2.918316 1.003467 2.0019992 -0.011894619
9250 0 -2.918905 0.99416126 1.9897547 -0.012414724
9300 0 -2.9190059 1.0045845 2.0050386 -0.013476648
9350 0 -2.9193084 1.0043075 2.0035131 -0.014061442
9400 0 -2.9195274 1.0004097 2.0075884 -0.014669943
9450 0 -2.9196647 1.0078585 2.0083355 -0.014773122
9500 0 -2.920045 0.99720708 2.002851 -0.015372661
9550 0 -2.9201962 1.0038389 2.0030346 -0.015506301
9600 0 -2.9204398 1.0069753 2.0114581 -0.016339104
9650 0 -2.9208212 0.99631341 2.0030231 -0.016614789
9700 0 -2.9208843 1.0037705 2.0128886 -0.016882954
9750 0 -2.9214802 0.99373337 1.9924584 -0.016401176
9800 0 -2.9215167 1.0068503 1.9964267 -0.015715783
9850 0 -2.9215046 1.0005924 2.0050594 -0.015810235
9900 0 -2.921582 1.0110556 2.0046653 -0.015197287
9950 0 -2.9217936 1.0035561 2.0016688 -0.014919912
10000 0 -2.9218919 0.9986774 2.0059801 -0.014402484
10050 0 -2.922287 1.002836 1.9905929 -0.013111459
10100 0 -2.9222158 1.0001746 2.0012151 -0.012635659
10150 0 -2.9224668 0.9944203 1.9962869 -0.011523541
10200 0 -2.9226837 0.99831 1.9897002 -0.010231598
10250 0 -2.9226653 1.0031001 1.9970323 -0.0088422762
10300 0 -2.922597 1.0065743 2.0060393 -0.0074980789
10350 0 -2.9228195 0.99433146 2.0023639 -0.0066673288
10400 0 -2.9230978 0.99750867 1.9948447 -0.0043504002
10450 0 -2.9229895 0.99535681 2.0074668 -0.0028798679
10500 0 -2.9234529 0.99110704 1.9917133 -0.00045327289
10550 0 -2.9234805 0.99545445 1.9961 0.001710051
10600 0 -2.9235882 1.0054527 1.9957363 0.0046088264
10650 0 -2.9237144 0.99812094 1.9964942 0.0062983191
10700 0 -2.9240099 0.99145722 1.9888812 0.0082937382
10750 0 -2.923998 0.99396244 1.9992545 0.011675442
10800 0 -2.9241729 0.99706722 1.9980958 0.014976508
10850 0 -2.924221 1.0070608 2.0010354 0.018179217
10900 0 -2.9243888 0.99682932 2.0049201 0.021300775
10950 0 -2.9245898 0.9991085 2.0008019 0.02383127
11000 0 -2.9248079 0.99500439 1.9968747 0.02593884
11050 0 -2.9250582 1.0036919 1.9932297 0.029871699
11100 0 -2.9251939 0.99338379 1.9994486 0.032537644
11150 0 -2.9253686 1.0026492 1.9988011 0.035919671
11200 0 -2.9256832 0.99646255 1.9962014 0.038918266
11250 0 -2.9260443 0.99519652 1.9899849 0.042046322
11300 0 -2.9259773 1.0004947 2.0049386 0.044777218
11350 0 -2.9265098 0.99691435 1.9979313 0.049237927
11365 0 -2.9267488 0.99392914 1.9893654 0.049993204
Loop time of 2.07865 on 4 procs for 10000 steps with 800 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2.8790759758 -2.92679351312 -2.92674880547
Force two-norm initial, final = 3556.23 12.3258
Force max component initial, final = 2979.1 9.29982
Final line search alpha, max atom move = 3.45647e-05 0.000321445
Iterations, force evaluations = 10000 10065
Pair time (%) = 1.14782 (55.2193)
Neigh time (%) = 0.00358385 (0.172412)
Comm time (%) = 0.327161 (15.7391)
Outpt time (%) = 0.00532395 (0.256125)
Other time (%) = 0.594766 (28.613)
Nlocal: 200 ave 205 max 193 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 178.25 ave 182 max 174 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs: 1855.25 ave 1881 max 1810 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Total # of neighbors = 7421
Ave neighs/atom = 9.27625
Neighbor list builds = 28
Dangerous builds = 0

97
regress/min/log.min.linux.4 Normal file
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@ -0,0 +1,97 @@
thermo_modify format float %22.16g
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
thermo 100
run 1000
Memory usage per processor = 2.06131 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5.000000000000003 -2.461717005066061 0 2.532032994933942 5.019050890508955
100 3.278886388877869 -0.7431169835656971 0 2.531670797326075 15.91283242338088
200 3.304108155614702 -0.770002773686752 0 2.529975246733432 15.60265257745889
300 3.384022759512081 -0.848592112876043 0 2.531200618186648 15.18820325821745
400 3.391606335386342 -0.8569460127499905 0 2.530420814717119 15.38385255470058
500 3.313605249192515 -0.7793526398331005 0 2.530110602797923 15.83329554829931
600 3.388891509283207 -0.8521374176027908 0 2.532517977293812 15.16275872231016
700 3.212363247568808 -0.6764180715800802 0 2.531929721929266 16.31059174672587
800 3.30164965769371 -0.7657165604506752 0 2.531806035170918 15.63919769621543
900 3.462145385726328 -0.9260856989744829 0 2.531732005019688 14.7729646222292
1000 3.280307461900034 -0.744659361981205 0 2.531547715591454 15.83559687910055
Loop time of 0.150981 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.074358 (49.2498)
Neigh time (%) = 0.0259317 (17.1754)
Comm time (%) = 0.0378432 (25.0648)
Outpt time (%) = 0.000293195 (0.194193)
Other time (%) = 0.0125552 (8.31576)
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
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 2.74803 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.280307461900034 -0.744659361981205 0 2.531547715591454 15.83559687910055
1050 3.280307461900033 -2.819837129063572 0 0.4563699485090864 1.655394929592888
1100 3.280307461900033 -2.855498947211197 0 0.420708130361461 1.657155097577968
1150 3.280307461900033 -2.864669501007715 0 0.4115375765649429 1.704538802053384
1200 3.280307461900033 -2.868821260307581 0 0.4073858172650766 1.692208532293671
1250 3.280307461900033 -2.876498816721072 0 0.3997082608515861 1.69485318954625
1300 3.280307461900033 -2.877660562968008 0 0.3985465146046501 1.682138720151912
1350 3.280307461900033 -2.878937926575469 0 0.3972691509971895 1.671502430477356
1365 3.280307461900033 -2.879075975796061 0 0.3971311017765973 1.669229973578853
Loop time of 0.237022 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 (%) = 0.154196 (65.0556)
Neigh time (%) = 0.00975937 (4.1175)
Comm time (%) = 0.0475755 (20.0722)
Outpt time (%) = 0.000191867 (0.0809493)
Other time (%) = 0.0252992 (10.6738)
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

6
regress/regression.sh
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@ -1,8 +1,8 @@
#!/bin/bash
cd /code/lammps-atc/regression
./benchmark.py 4 12 min dipole >& latest
cd /code/lammps-atc/regress
./benchmark.py 4 12 min melt >& latest
fail=`grep -c FAIL latest`
addrs="rjones@sandia.gov jatempl@sandia.gov jzimmer@sandia.gov sjplimp@sandia.gov akohlmey@gmail.com"
addrs="rjones@sandia.gov jatempl@sandia.gov jzimmer@sandia.gov sjplimp@sandia.gov pscrozi@sandia.gov akohlmey@gmail.com"
if [ $fail == 0 ] ; then
mhmail $addrs -subject "LAMMPS regression passes" < latest
else