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lammps/examples/min/log.15Feb16.min.box.g++.1
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LAMMPS (15 Feb 2016)
# 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state
#
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 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5
#dump_modify 3 pad 4
thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 22 22 1
Memory usage per processor = 2.47843 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 -0.85213743 0 2.532518 15.162759
700 3.2123675 -0.67642318 0 2.5319289 16.310565
800 3.3016275 -0.76569171 0 2.5318087 15.639335
900 3.4639203 -0.92788002 0 2.5317104 14.765912
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
Loop time of 0.200459 on 1 procs for 1000 steps with 800 atoms
Performance: 2155054.114 tau/day, 4988.551 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12873 | 0.12873 | 0.12873 | 0.0 | 64.22
Neigh | 0.050699 | 0.050699 | 0.050699 | 0.0 | 25.29
Comm | 0.0045221 | 0.0045221 | 0.0045221 | 0.0 | 2.26
Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.04
Modify | 0.011955 | 0.011955 | 0.011955 | 0.0 | 5.96
Other | | 0.00447 | | | 2.23
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 317 ave 317 max 317 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7743 ave 7743 max 7743 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7743
Ave neighs/atom = 9.67875
Neighbor list builds = 203
Dangerous builds = 0
# perform the box relaxation by progressively
# adding more degrees of freedom, for smoother
# convergence
neigh_modify delay 0 every 1 check yes
velocity all create 0.0 1
thermo 50
# atoms only
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 3.60343 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0 -0.79078181 0 -0.79078181 12.79527
1050 0 -2.8361415 0 -2.8361415 -1.1950285
1100 0 -2.8661626 0 -2.8661626 -1.1864964
1150 0 -2.8783275 0 -2.8783275 -1.1746571
1200 0 -2.8838202 0 -2.8838202 -1.1647075
1250 0 -2.8956657 0 -2.8956657 -1.1991876
1300 0 -2.9039122 0 -2.9039122 -1.1445553
1350 0 -2.9100776 0 -2.9100776 -1.1036121
1400 0 -2.9131297 0 -2.9131297 -1.0962069
1450 0 -2.9167506 0 -2.9167506 -1.0259809
1475 0 -2.9169436 0 -2.9169436 -1.0125744
Loop time of 0.239637 on 1 procs for 475 steps with 800 atoms
100.1% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.790781812776 -2.9169407756 -2.91694356781
Force two-norm initial, final = 1905.47 0.794548
Force max component initial, final = 343.392 0.268404
Final line search alpha, max atom move = 0.347566 0.0932881
Iterations, force evaluations = 475 940
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.19656 | 0.19656 | 0.19656 | 0.0 | 82.02
Neigh | 0.021103 | 0.021103 | 0.021103 | 0.0 | 8.81
Comm | 0.0028365 | 0.0028365 | 0.0028365 | 0.0 | 1.18
Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03
Modify | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.85
Other | | 0.01702 | | | 7.10
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 329 ave 329 max 329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6957 ave 6957 max 6957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 6957
Ave neighs/atom = 8.69625
Neighbor list builds = 85
Dangerous builds = 0
# isotropic volume relaxation to hydrostatic target
fix 3 all box/relax iso 1.5 vmax 1.0e-3
variable emin equal pe+f_3/atoms
thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
# anisotropic volume relaxation to hydrostatic target
minimize 0.0 10.0e0 10000 100000
Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1475 0 -2.9169436 -1.0208231 -1.0043256 0.042048233 0 -2.9169436
1500 0 -2.9112018 1.4420862 1.4721681 0.065929095 -0.087730988 -2.9989327
1550 0 -2.9169778 1.5234769 1.5850923 0.063502312 -0.11432538 -3.0313032
1600 0 -2.924265 1.4545702 1.5281333 0.053590255 -0.12032598 -3.044591
1650 0 -2.9289538 1.4528452 1.5692678 0.038096542 -0.12516914 -3.054123
1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 -0.12731783 -3.060769
Loop time of 0.112636 on 1 procs for 224 steps with 800 atoms
100.3% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.91694356781 -3.06076807543 -3.060768969
Force two-norm initial, final = 4762.05 8.66905
Force max component initial, final = 4762.05 3.21614
Final line search alpha, max atom move = 6.88085e-05 0.000221298
Iterations, force evaluations = 224 409
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.090125 | 0.090125 | 0.090125 | 0.0 | 80.01
Neigh | 0.0039701 | 0.0039701 | 0.0039701 | 0.0 | 3.52
Comm | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.93
Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.09
Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.78
Other | | 0.01652 | | | 14.66
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 338 ave 338 max 338 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7313 ave 7313 max 7313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7313
Ave neighs/atom = 9.14125
Neighbor list builds = 16
Dangerous builds = 0
fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 0 -2.9334511
1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 9.09619e-05 -2.9335086
Loop time of 0.000809908 on 1 procs for 1 steps with 800 atoms
123.5% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.93345114337 -2.93345114337 -2.93350862414
Force two-norm initial, final = 71.3983 8.74381
Force max component initial, final = 51.6897 2.68015
Final line search alpha, max atom move = 1.93462e-05 5.18508e-05
Iterations, force evaluations = 1 2
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 81.87
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 6.9141e-06 | 6.9141e-06 | 6.9141e-06 | 0.0 | 0.85
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 6.4373e-06 | 6.4373e-06 | 6.4373e-06 | 0.0 | 0.79
Other | | 0.0001335 | | | 16.49
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 338 ave 338 max 338 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7301 ave 7301 max 7301 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7301
Ave neighs/atom = 9.12625
Neighbor list builds = 0
Dangerous builds = 0
# anisotropic volume relaxation to non-hydrostatic target
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 -3.5527137e-17 -2.9335996
1750 0 -2.9306696 0.95043712 1.984164 0.04474671 -0.014282691 -2.9449523
1800 0 -2.9328947 1.0034263 1.9908351 0.043891947 -0.017255878 -2.9501506
1850 0 -2.935585 0.98224846 1.9920507 0.047038767 -0.021070874 -2.9566559
1900 0 -2.9380757 0.96811097 1.9677247 0.068809483 -0.024274947 -2.9623506
1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 -0.025108208 -2.9642387
Loop time of 0.100323 on 1 procs for 213 steps with 800 atoms
100.7% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.93359958604 -2.96406714389 -2.96423867812
Force two-norm initial, final = 622.999 9.93502
Force max component initial, final = 442.577 5.00802
Final line search alpha, max atom move = 0.000369148 0.0018487
Iterations, force evaluations = 213 356
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.079344 | 0.079344 | 0.079344 | 0.0 | 79.09
Neigh | 0.0028028 | 0.0028028 | 0.0028028 | 0.0 | 2.79
Comm | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.87
Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.13
Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.77
Other | | 0.0164 | | | 16.35
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 337 ave 337 max 337 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7344 ave 7344 max 7344 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7344
Ave neighs/atom = 9.18
Neighbor list builds = 11
Dangerous builds = 0
minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 7.1054274e-17 -2.9391305
1950 0 -2.9397224 0.98880561 2.0105792 0.10042798 -0.0026601558 -2.9423825
2000 0 -2.9426513 0.99541675 1.9727175 0.13793826 -0.0055993834 -2.9482507
2050 0 -2.9422932 1.0135462 2.062652 0.15208716 -0.0090986322 -2.9513919
2100 0 -2.9452654 0.98891373 1.9917349 0.17178076 -0.0088814224 -2.9541468
2150 0 -2.9479511 1.0054525 1.9938996 0.19677305 -0.012189723 -2.9601408
2200 0 -2.9524854 0.92417794 1.9670411 0.21283803 -0.014527245 -2.9670127
2250 0 -2.9546681 0.94388065 1.9485987 0.26294591 -0.016606496 -2.9712746
2300 0 -2.9562108 0.97059342 2.0096507 0.26715603 -0.018777368 -2.9749882
2350 0 -2.9568148 1.0327203 2.0192612 0.28381119 -0.019537293 -2.9763521
2400 0 -2.9587001 1.0106008 1.9969503 0.30603661 -0.019408356 -2.9781085
2450 0 -2.9590843 0.98958837 2.0224183 0.31018833 -0.020232067 -2.9793164
2500 0 -2.9605371 1.0129369 2.0118845 0.31896899 -0.0206348 -2.9811719
2550 0 -2.96203 1.0088756 1.9950565 0.31619508 -0.020741018 -2.982771
2600 0 -2.9640352 1.0260949 1.9708112 0.32681194 -0.020520418 -2.9845557
2650 0 -2.9660094 1.0023933 1.9418952 0.32890865 -0.020061429 -2.9860709
2700 0 -2.9665094 0.99813752 1.9545648 0.33001828 -0.020784521 -2.9872939
2750 0 -2.9670182 1.0109981 1.9548987 0.33172056 -0.021377228 -2.9883954
2800 0 -2.9664869 1.0258673 2.0006802 0.31745442 -0.022943731 -2.9894306
2850 0 -2.9667139 0.97403389 2.0113279 0.30412138 -0.023501638 -2.9902156
2900 0 -2.9680973 0.9828473 1.9525815 0.28059505 -0.023126582 -2.9912239
2950 0 -2.9682294 0.94859438 1.9938632 0.25025064 -0.024655342 -2.9928848
3000 0 -2.969822 0.95834394 2.0063727 0.21932668 -0.025262588 -2.9950845
3050 0 -2.9707839 1.0391399 2.0683958 0.16283029 -0.027043589 -2.9978275
3100 0 -2.9758409 0.95391478 1.9747899 0.15833517 -0.025149181 -3.0009901
3150 0 -2.9768939 0.97373082 2.0001007 0.15841842 -0.025677624 -3.0025715
3200 0 -2.9777485 0.99736666 2.0198069 0.15135627 -0.025930613 -3.0036792
3250 0 -2.9797804 1.0301449 1.9779232 0.14660973 -0.025016253 -3.0047966
3300 0 -2.9820171 0.94285548 1.96158 0.13286429 -0.024090816 -3.0061079
3350 0 -2.9817184 0.98345019 2.006374 0.11946654 -0.025223277 -3.0069417
3400 0 -2.9812891 1.0291774 2.0523043 0.11233996 -0.026572014 -3.0078611
3450 0 -2.9835185 1.0204667 2.0006849 0.10950044 -0.025913625 -3.0094321
3500 0 -2.9846522 1.0357247 1.9956135 0.11397223 -0.02596945 -3.0106216
3550 0 -2.9849965 1.0465415 2.0034542 0.10529073 -0.026768999 -3.0117655
3600 0 -2.9854932 1.0100248 2.0061519 0.08830457 -0.027590513 -3.0130837
3650 0 -2.9857647 0.98930272 2.0182283 0.087267346 -0.028614885 -3.0143796
3700 0 -2.9858424 0.98968749 2.0513509 0.10976845 -0.030020766 -3.0158632
3750 0 -2.9898376 1.0094545 1.9684317 0.12012512 -0.02962014 -3.0194577
3800 0 -2.9909385 0.99283062 1.9564888 0.12537594 -0.030015407 -3.0209539
3850 0 -2.9926048 0.98361678 1.9819742 0.16313881 -0.030948861 -3.0235536
3900 0 -2.9932922 0.98225201 1.9919792 0.18301585 -0.031158418 -3.0244506
3950 0 -2.993953 0.99909161 1.9914448 0.19489054 -0.03131767 -3.0252706
4000 0 -2.9938341 0.98065126 2.0201506 0.19082331 -0.032058718 -3.0258928
4050 0 -2.9950536 0.9785676 1.9774178 0.16443738 -0.031591517 -3.0266451
4100 0 -2.9953218 1.0069483 1.9925044 0.14079031 -0.031936209 -3.027258
4150 0 -2.9963656 0.97761728 1.9845911 0.11288389 -0.031595867 -3.0279614
4200 0 -2.9964199 0.98359583 2.0139525 0.095496549 -0.032163052 -3.028583
4250 0 -2.9972591 0.993874 2.0143705 0.091692668 -0.03194206 -3.0292011
4300 0 -2.9982807 0.98492505 2.012554 0.11938807 -0.031454431 -3.0297351
4350 0 -2.9999398 0.98784549 1.9881272 0.12507612 -0.031022256 -3.0309621
4400 0 -3.0001304 0.99616457 1.9945789 0.12453613 -0.031177114 -3.0313075
4450 0 -3.0004497 1.0000329 1.9931979 0.1270167 -0.031009688 -3.0314594
4500 0 -3.0005789 0.99179213 1.9969317 0.13667693 -0.030980836 -3.0315598
4550 0 -3.0007423 1.0041962 1.9941677 0.15252242 -0.031006633 -3.0317489
4600 0 -3.0010569 1.0057204 1.9817944 0.15946073 -0.030819514 -3.0318765
4650 0 -3.0014825 0.98469354 2.0019354 0.16598597 -0.030622748 -3.0321052
4700 0 -3.0018368 1.0158862 2.0017724 0.17909232 -0.030557071 -3.0323939
4750 0 -3.0024201 0.9960973 2.0134985 0.16196409 -0.030652485 -3.0330726
4800 0 -3.0046547 0.99511822 1.9709749 0.11634573 -0.029985363 -3.03464
4850 0 -3.0057898 0.9840066 2.0608646 0.10865238 -0.032240795 -3.0380306
4900 0 -3.0073588 1.0457338 2.016365 0.11066013 -0.031987734 -3.0393466
4950 0 -3.0090739 1.0131698 1.9782205 0.1141775 -0.031538332 -3.0406122
5000 0 -3.0101274 1.0065972 1.9526686 0.11953597 -0.031347107 -3.0414745
5050 0 -3.0102918 1.0154549 1.9752505 0.1220875 -0.031756469 -3.0420483
5100 0 -3.0108263 1.0025509 2.0124654 0.13973674 -0.032101781 -3.0429281
5150 0 -3.0148407 0.95927344 1.8896916 0.16214187 -0.030046018 -3.0448867
5200 0 -3.0150313 0.95062265 2.0075523 0.17001319 -0.032059324 -3.0470906
5250 0 -3.0175735 0.97218401 1.959978 0.14895932 -0.031263777 -3.0488372
5300 0 -3.016581 1.0802252 2.05308 0.12479188 -0.034297458 -3.0508785
5350 0 -3.0218616 0.92814595 1.9346365 0.11066894 -0.032101217 -3.0539628
5400 0 -3.0230864 1.0009537 1.9581426 0.10072265 -0.033417491 -3.0565039
5450 0 -3.0229488 0.97989404 2.0379675 0.085383544 -0.03507026 -3.0580191
5500 0 -3.0253542 0.966137 1.971244 0.082518184 -0.033935405 -3.0592896
5550 0 -3.0257839 1.0012734 2.0297929 0.088881743 -0.034859305 -3.0606432
5600 0 -3.0285415 1.0069584 1.9971527 0.060161704 -0.034365808 -3.0629073
5650 0 -3.0309829 1.0001688 2.0107095 0.042774249 -0.034976624 -3.0659595
5700 0 -3.0346459 1.0148121 1.9812613 0.057797039 -0.034875301 -3.0695212
5750 0 -3.034967 0.99889543 2.0007332 0.062522099 -0.035508727 -3.0704757
5800 0 -3.0354193 0.99309448 1.9905175 0.058723802 -0.035599394 -3.0710187
5850 0 -3.0377114 0.95244639 1.8862163 0.036564194 -0.034423714 -3.0721351
5900 0 -3.0374037 0.9409737 1.9685026 0.020781029 -0.036371599 -3.0737753
5950 0 -3.037355 1.0040584 1.9975884 0.029471446 -0.037134087 -3.0744891
6000 0 -3.0377611 0.97903528 1.9912525 0.030018934 -0.036958151 -3.0747193
6050 0 -3.0377435 1.0026599 1.9926518 0.03268008 -0.037097365 -3.0748408
6100 0 -3.0376857 0.99774066 2.0011206 0.032339746 -0.037203823 -3.0748895
6150 0 -3.0378018 0.99312254 1.9976029 0.033591679 -0.037118029 -3.0749198
6200 0 -3.0378621 0.99757283 1.9947742 0.033965158 -0.037072763 -3.0749349
6250 0 -3.0378032 0.99964291 1.9971778 0.033045048 -0.037140636 -3.0749439
6300 0 -3.0377782 0.9965492 1.9980669 0.032201395 -0.037170252 -3.0749485
6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 -0.037163869 -3.0749493
Loop time of 2.34844 on 1 procs for 4401 steps with 800 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.93913047033 -3.07494921994 -3.07494925979
Force two-norm initial, final = 25.9452 0.920316
Force max component initial, final = 19.0294 0.548784
Final line search alpha, max atom move = 0.000841982 0.000462066
Iterations, force evaluations = 4401 8540
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.9026 | 1.9026 | 1.9026 | 0.0 | 81.01
Neigh | 0.027466 | 0.027466 | 0.027466 | 0.0 | 1.17
Comm | 0.020059 | 0.020059 | 0.020059 | 0.0 | 0.85
Output | 0.0028694 | 0.0028694 | 0.0028694 | 0.0 | 0.12
Modify | 0.018381 | 0.018381 | 0.018381 | 0.0 | 0.78
Other | | 0.3771 | | | 16.06
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 342 ave 342 max 342 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7244 ave 7244 max 7244 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7244
Ave neighs/atom = 9.055
Neighbor list builds = 109
Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 3.5527137e-17 -3.0377854
6350 0 -3.0377426 0.9995618 1.9997582 0.032364722 -4.5395813e-05 -3.037788
6400 0 -3.0377432 0.99984154 1.9998786 0.032403541 -4.5666168e-05 -3.0377889
6450 0 -3.0377267 0.99999473 2.0002343 0.032176487 -6.317327e-05 -3.0377899
6500 0 -3.0377343 1.0000023 1.9999491 0.032228066 -5.6306704e-05 -3.0377906
6550 0 -3.0377346 1.0001343 1.9999711 0.032298354 -5.6111747e-05 -3.0377907
6600 0 -3.0377349 1.0002038 1.9999408 0.032324674 -5.5966675e-05 -3.0377908
6650 0 -3.0377306 1.0004192 2.0000469 0.032324741 -6.0315852e-05 -3.0377909
6700 0 -3.0377323 1.0000441 2.000009 0.032302097 -5.8641949e-05 -3.037791
6750 0 -3.0377303 1.0000605 2.0000938 0.032293244 -6.0671758e-05 -3.037791
6800 0 -3.0377231 1.0004525 2.0003454 0.032282004 -6.7960388e-05 -3.0377911
6850 0 -3.0377314 0.99987595 1.9999542 0.032227371 -5.9796937e-05 -3.0377912
6900 0 -3.0377256 0.99344819 2.0011607 0.031344595 -6.9303736e-05 -3.0377949
6950 0 -3.0373578 0.99761743 2.0225249 0.030185311 -0.00050004148 -3.0378578
7000 0 -3.0378367 1.0018764 1.9978072 0.032669355 -6.3346776e-05 -3.0379001
7050 0 -3.037828 1.0008325 1.9993554 0.033274825 -7.6731821e-05 -3.0379047
7100 0 -3.0378259 0.99929476 2.000522 0.033459662 -8.1578573e-05 -3.0379074
7150 0 -3.0378481 1.0010779 1.9992842 0.0335711 -6.0551519e-05 -3.0379087
7200 0 -3.0378388 0.99931209 2.0002124 0.033322503 -7.0644382e-05 -3.0379094
7250 0 -3.0378359 1.0003652 1.9999793 0.033413223 -7.4037459e-05 -3.0379099
7300 0 -3.0378373 0.99974121 2.0001941 0.03354157 -7.2831065e-05 -3.0379102
7350 0 -3.0378405 1.000399 1.9998044 0.033708545 -6.9814263e-05 -3.0379103
7400 0 -3.0378346 0.99989677 2.0001045 0.03373625 -7.5817257e-05 -3.0379104
7450 0 -3.0378359 1.0001255 1.9999563 0.033756091 -7.4569461e-05 -3.0379105
7500 0 -3.0378358 0.99994381 2.0000901 0.033790565 -7.4692471e-05 -3.0379105
7550 0 -3.0378365 1.0001569 2.0000048 0.033810907 -7.3987385e-05 -3.0379105
7600 0 -3.0378378 0.99995421 1.9999929 0.033778739 -7.2688901e-05 -3.0379105
7650 0 -3.0378356 1.0000328 2.0000725 0.033750734 -7.4891228e-05 -3.0379105
7700 0 -3.0378356 1.0000928 2.000025 0.033739518 -7.492587e-05 -3.0379105
7750 0 -3.037836 1.000026 2.0000007 0.033743007 -7.4483428e-05 -3.0379105
7800 0 -3.0378354 1.0000164 2.0000445 0.033752032 -7.5086586e-05 -3.0379105
7850 0 -3.0378352 1.0000397 2.0000524 0.033753896 -7.5318252e-05 -3.0379105
7900 0 -3.0378354 1.0000486 2.0000488 0.033742064 -7.5113089e-05 -3.0379105
7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 -7.491864e-05 -3.0379105
Loop time of 0.858773 on 1 procs for 1590 steps with 800 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-3.03778539031 -3.0379105126 -3.03791051261
Force two-norm initial, final = 3.7074 0.00953997
Force max component initial, final = 3.0105 0.0052229
Final line search alpha, max atom move = 0.0789456 0.000412325
Iterations, force evaluations = 1590 3180
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.70479 | 0.70479 | 0.70479 | 0.0 | 82.07
Neigh | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.06
Comm | 0.0068367 | 0.0068367 | 0.0068367 | 0.0 | 0.80
Output | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.12
Modify | 0.0066617 | 0.0066617 | 0.0066617 | 0.0 | 0.78
Other | | 0.139 | | | 16.19
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 340 ave 340 max 340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7246 ave 7246 max 7246 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7246
Ave neighs/atom = 9.0575
Neighbor list builds = 2
Dangerous builds = 0
# Final refinement uses nreset to eliminate stress offset
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000
Memory usage per processor = 3.60343 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 0 -3.0378356
7950 0 -3.0378364 1.000001 2.0000015 0.03373689 8.3404927e-07 -3.0378356
8000 0 -3.0378364 0.99999791 2.0000025 0.033733241 8.1782018e-07 -3.0378356
8050 0 -3.0378364 1.0000013 1.9999999 0.033727555 1.0952852e-07 -3.0378363
8100 0 -3.0378364 0.99999975 1.9999993 0.03372457 1.1467852e-07 -3.0378363
8150 0 -3.0378364 0.99999962 1.9999999 0.033723065 -1.6306321e-08 -3.0378364
8200 0 -3.0378364 1.0000001 1.9999991 0.033723385 -9.8605362e-09 -3.0378364
8250 0 -3.0378364 0.9999999 1.9999999 0.033724134 1.6533658e-08 -3.0378364
8300 0 -3.0378364 0.99999987 1.9999999 0.033724908 2.416758e-08 -3.0378364
8350 0 -3.0378364 1 1.9999991 0.0337256 1.2773347e-08 -3.0378364
8400 0 -3.0378364 0.9999998 1.9999999 0.033725946 -1.1867813e-08 -3.0378364
8450 0 -3.0378364 0.99999995 1.9999999 0.033726404 -1.3134768e-08 -3.0378364
8500 0 -3.0378364 0.99999967 1.9999999 0.033726454 -1.1481639e-08 -3.0378364
8550 0 -3.0378364 0.99999998 1.9999998 0.033726207 2.9756123e-09 -3.0378364
8600 0 -3.0378364 0.99999979 1.9999999 0.033726113 4.7253467e-09 -3.0378364
8650 0 -3.0378364 0.99999993 1.9999999 0.033725878 -1.9054681e-10 -3.0378364
8700 0 -3.0378364 1 1.9999997 0.033725586 4.9116894e-09 -3.0378364
8750 0 -3.0378364 0.99999991 2 0.033725386 7.3634181e-10 -3.0378364
8753 0 -3.0378364 1 2 0.033725385 -1.0901182e-09 -3.0378364
Loop time of 0.461345 on 1 procs for 849 steps with 800 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-3.03783559397 -3.03783642331 -3.03783642331
Force two-norm initial, final = 0.0462457 9.79399e-05
Force max component initial, final = 0.0364742 4.124e-05
Final line search alpha, max atom move = 1 4.124e-05
Iterations, force evaluations = 849 1698
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 82.19
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0035837 | 0.0035837 | 0.0035837 | 0.0 | 0.78
Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12
Modify | 0.0036094 | 0.0036094 | 0.0036094 | 0.0 | 0.78
Other | | 0.07445 | | | 16.14
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 342 ave 342 max 342 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7245 ave 7245 max 7245 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7245
Ave neighs/atom = 9.05625
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:04
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