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examples/min/log.15May15.min.box.g++.1
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LAMMPS (30 Apr 2015)
# 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
master list distance cutoff = 2.8
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 0.199193 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.128593 (64.5571)
Neigh time (%) = 0.0500691 (25.136)
Comm time (%) = 0.0044384 (2.22819)
Outpt time (%) = 8.86917e-05 (0.0445255)
Other time (%) = 0.0160036 (8.03422)
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 0.210765 on 1 procs for 475 steps with 800 atoms
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
Pair time (%) = 0.168633 (80.0101)
Neigh time (%) = 0.020421 (9.689)
Comm time (%) = 0.00278282 (1.32034)
Outpt time (%) = 7.15256e-05 (0.0339362)
Other time (%) = 0.0188563 (8.94659)
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 0.0995519 on 1 procs for 224 steps with 800 atoms
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
Pair time (%) = 0.0774083 (77.7567)
Neigh time (%) = 0.00384068 (3.85797)
Comm time (%) = 0.000997305 (1.00179)
Outpt time (%) = 8.74996e-05 (0.0878935)
Other time (%) = 0.0172181 (17.2956)
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 0.000715017 on 1 procs for 1 steps with 800 atoms
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
Pair time (%) = 0.000570297 (79.7599)
Neigh time (%) = 0 (0)
Comm time (%) = 6.67572e-06 (0.933645)
Outpt time (%) = 0 (0)
Other time (%) = 0.000138044 (19.3064)
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 0.088824 on 1 procs for 213 steps with 800 atoms
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
Pair time (%) = 0.0681419 (76.7157)
Neigh time (%) = 0.00270915 (3.05002)
Comm time (%) = 0.000813484 (0.915838)
Outpt time (%) = 0.000127077 (0.143066)
Other time (%) = 0.0170324 (19.1754)
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 2.07429 on 1 procs for 4401 steps with 800 atoms
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
Pair time (%) = 1.63293 (78.7228)
Neigh time (%) = 0.0265086 (1.27796)
Comm time (%) = 0.0182402 (0.879349)
Outpt time (%) = 0.00284243 (0.137032)
Other time (%) = 0.393759 (18.9829)
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 0.759055 on 1 procs for 1590 steps with 800 atoms
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
Pair time (%) = 0.606134 (79.8537)
Neigh time (%) = 0.000476837 (0.0628198)
Comm time (%) = 0.0062263 (0.82027)
Outpt time (%) = 0.0010004 (0.131796)
Other time (%) = 0.145218 (19.1314)
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 0.406682 on 1 procs for 849 steps with 800 atoms
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
Pair time (%) = 0.325147 (79.9513)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0033474 (0.823099)
Outpt time (%) = 0.000532866 (0.131028)
Other time (%) = 0.0776544 (19.0946)
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

489
examples/min/log.15May15.min.box.g++.4
View File

@ -1,489 +0,0 @@
LAMMPS (30 Apr 2015)
# 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)
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 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
master list distance cutoff = 2.8
Memory usage per processor = 2.47676 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 3.3136053 -0.77935264 0 2.5301106 15.833296
600 3.3888915 -0.85213737 0 2.532518 15.162759
700 3.2123636 -0.67641846 0 2.5319297 16.31059
800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
Loop time of 0.062696 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.033465 (53.3767)
Neigh time (%) = 0.0133044 (21.2205)
Comm time (%) = 0.00965035 (15.3923)
Outpt time (%) = 0.000143647 (0.229117)
Other time (%) = 0.00613254 (9.7814)
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost: 170.25 ave 174 max 167 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 1934.75 ave 1972 max 1873 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 7739
Ave neighs/atom = 9.67375
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 = 3.60176 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0 -0.77076863 0 -0.77076863 12.920868
1050 0 -2.8318266 0 -2.8318266 -1.1892931
1100 0 -2.8658339 0 -2.8658339 -1.0859975
1150 0 -2.8788056 0 -2.8788056 -1.1017533
1200 0 -2.8831122 0 -2.8831122 -1.1004001
1250 0 -2.8877971 0 -2.8877971 -1.0596414
1300 0 -2.8887969 0 -2.8887969 -1.0448381
Loop time of 0.0441768 on 4 procs for 300 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.770768629298 -2.88879411525 -2.88879694984
Force two-norm initial, final = 1950.95 0.825241
Force max component initial, final = 374.098 0.224821
Final line search alpha, max atom move = 0.410301 0.0922441
Iterations, force evaluations = 300 595
Pair time (%) = 0.02795 (63.2687)
Neigh time (%) = 0.00377715 (8.55008)
Comm time (%) = 0.00495934 (11.2261)
Outpt time (%) = 6.44326e-05 (0.145852)
Other time (%) = 0.00742579 (16.8093)
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 172.5 ave 175 max 169 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 1757 ave 1793 max 1721 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 7028
Ave neighs/atom = 8.785
Neighbor list builds = 59
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 = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1300 0 -2.8887969 -0.93904343 -1.1506328 -0.0037265764 0 -2.8887969
1350 0 -2.889313 1.555657 1.4414453 -0.025585726 -0.10933729 -2.9986503
1400 0 -2.8958621 1.5320803 1.476774 0.0041557664 -0.1208966 -3.0167587
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 -0.12088872 -3.0171446
Loop time of 0.014483 on 4 procs for 103 steps with 800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.88879694984 -3.01714081772 -3.01714455432
Force two-norm initial, final = 4823.19 9.6427
Force max component initial, final = 4823.19 3.04698
Final line search alpha, max atom move = 2.87851e-05 8.77075e-05
Iterations, force evaluations = 103 161
Pair time (%) = 0.00804853 (55.5724)
Neigh time (%) = 0.00102258 (7.06055)
Comm time (%) = 0.00135666 (9.36728)
Outpt time (%) = 5.47767e-05 (0.378214)
Other time (%) = 0.00400043 (27.6216)
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 178.25 ave 181 max 175 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs: 1854.75 ave 1878 max 1822 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 7419
Ave neighs/atom = 9.27375
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 = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 0 -2.8962558
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 9.6365079e-05 -2.8962714
Loop time of 0.000282705 on 4 procs for 1 steps with 800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.8962558314 -2.8962558314 -2.89627142801
Force two-norm initial, final = 35.4271 9.77898
Force max component initial, final = 25.6271 3.39863
Final line search alpha, max atom move = 3.90213e-05 0.000132619
Iterations, force evaluations = 1 2
Pair time (%) = 0.000151098 (53.4472)
Neigh time (%) = 0 (0)
Comm time (%) = 2.23517e-05 (7.90639)
Outpt time (%) = 0 (0)
Other time (%) = 0.000109255 (38.6464)
Nlocal: 200 ave 202 max 197 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 178.25 ave 180 max 176 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 1847 ave 1872 max 1822 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 7388
Ave neighs/atom = 9.235
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 = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 -7.1054274e-17 -2.8963678
1450 0 -2.8925305 0.94584654 2.0945709 -0.029336194 -0.016086454 -2.9086169
1500 0 -2.8975934 1.0123866 2.009477 -0.036498498 -0.01841842 -2.9160118
1550 0 -2.903576 1.0046986 1.9380791 -0.037683327 -0.020970768 -2.9245468
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 -0.024234721 -2.9303646
Loop time of 0.0275614 on 4 procs for 188 steps with 800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.89636779309 -2.93027409874 -2.93036456323
Force two-norm initial, final = 622.345 9.97488
Force max component initial, final = 441.816 3.5534
Final line search alpha, max atom move = 4.49831e-05 0.000159843
Iterations, force evaluations = 188 295
Pair time (%) = 0.0148543 (53.8951)
Neigh time (%) = 0.000519454 (1.88472)
Comm time (%) = 0.00272244 (9.87773)
Outpt time (%) = 0.000122607 (0.444849)
Other time (%) = 0.00934267 (33.8976)
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost: 179.5 ave 183 max 176 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 1862.5 ave 1893 max 1821 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Total # of neighbors = 7450
Ave neighs/atom = 9.3125
Neighbor list builds = 8
Dangerous builds = 0
minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 3.5527137e-17 -2.9061298
1600 0 -2.9046586 1.0529014 2.0593731 -0.050860896 -0.0020973121 -2.9067559
1650 0 -2.9077781 0.98217454 2.0557227 -0.053762924 -0.0037318755 -2.91151
1700 0 -2.911189 0.94319026 2.0024059 -0.048920328 -0.0038748811 -2.9150639
1750 0 -2.9164651 0.94353792 1.9550633 -0.029155121 -0.0061062511 -2.9225713
1800 0 -2.9184486 0.98650677 2.0009524 -0.0078670444 -0.0093780731 -2.9278267
1850 0 -2.9212867 1.0498564 1.9603902 0.010111603 -0.010488406 -2.9317751
1900 0 -2.9213403 0.99740355 2.0425934 0.026161958 -0.014050539 -2.9353909
1950 0 -2.9266889 0.99152482 1.9933997 0.03409256 -0.015614063 -2.942303
2000 0 -2.9285908 1.0350107 2.0275013 0.033065933 -0.019303075 -2.9478939
2050 0 -2.9304105 0.96637822 1.9834345 0.026336793 -0.020013699 -2.9504242
2100 0 -2.9330357 0.97845141 1.9025015 0.021574938 -0.019779787 -2.9528155
2150 0 -2.9331851 0.99675158 2.0074323 -0.0065532256 -0.02481578 -2.9580009
2200 0 -2.9368641 0.98438888 1.9246359 -0.019231932 -0.025247992 -2.962112
2250 0 -2.939513 1.0279353 1.9269466 -0.023572931 -0.027689455 -2.9672025
2300 0 -2.942156 0.94637839 2.0082098 -0.021822127 -0.031345014 -2.973501
2350 0 -2.948735 0.93651267 1.9760466 -0.022735061 -0.032992594 -2.9817275
2400 0 -2.9511278 0.99314345 1.9385123 -0.016972758 -0.032842878 -2.9839707
2450 0 -2.9533012 0.97729639 2.0154201 -0.015641052 -0.035591247 -2.9888925
2500 0 -2.954422 1.0349465 2.0120139 -0.019420841 -0.036210665 -2.9906327
2550 0 -2.9575726 0.99530485 1.9284884 -0.016807344 -0.034822839 -2.9923955
2600 0 -2.9573298 0.97329576 2.0164988 -0.01795058 -0.036637536 -2.9939673
2650 0 -2.9593898 1.0203573 1.9464484 -0.020216394 -0.035748408 -2.9951382
2700 0 -2.960177 0.96566571 2.0425296 0.0035371639 -0.037754691 -2.9979317
2750 0 -2.9629231 1.0117643 1.9542228 0.02632338 -0.036929577 -2.9998526
2800 0 -2.9657029 0.92990254 1.937087 0.017338918 -0.037267648 -3.0029706
2850 0 -2.9658958 0.91635927 1.9894507 0.019284324 -0.038677428 -3.0045732
2900 0 -2.965953 0.9735388 2.0220848 0.02052448 -0.040410779 -3.0063638
2950 0 -2.9674506 1.0026034 1.9615451 0.018621661 -0.040233908 -3.0076845
3000 0 -2.9681703 0.95627387 1.9536224 0.012057729 -0.041412351 -3.0095827
3050 0 -2.9686102 0.94751435 1.9576194 0.0092272739 -0.042069932 -3.0106801
3100 0 -2.9688024 0.94009207 1.9632077 0.00083680762 -0.04264597 -3.0114483
3150 0 -2.9689839 0.94565802 1.967564 -0.00031007068 -0.0432371 -3.012221
3200 0 -2.9694532 0.95670917 1.9517533 0.004846097 -0.043402976 -3.0128562
3250 0 -2.9691757 0.98229076 1.944547 0.0041700186 -0.044427988 -3.0136037
3300 0 -2.9688471 1.0032058 1.9262141 -0.026504883 -0.046396712 -3.0152438
3350 0 -2.9696022 0.95533401 2.0105577 -0.025342982 -0.049074731 -3.0186769
3400 0 -2.9731784 0.98985638 1.94557 -0.02748758 -0.050096034 -3.0232744
3450 0 -2.974309 1.0513691 1.9998728 -0.020391151 -0.053374636 -3.0276836
3500 0 -2.9765721 0.92595096 1.9633667 -0.020063084 -0.052822995 -3.0293951
3550 0 -2.9777457 0.93450229 1.9995925 -0.013662027 -0.055309483 -3.0330551
3600 0 -2.9806963 0.97640261 1.9283298 -0.0027545827 -0.05512979 -3.0358261
3650 0 -2.9807118 0.93736872 1.9944251 0.0082873538 -0.056469091 -3.0371809
3700 0 -2.9831586 1.0685131 2.0595128 0.06305966 -0.059015668 -3.0421743
3750 0 -2.9875796 0.91547454 2.0024827 0.065982869 -0.058535211 -3.0461148
3800 0 -2.9898449 0.93958431 1.9413764 0.05523992 -0.058407873 -3.0482528
3850 0 -2.9903134 0.93830475 1.9849576 0.045612541 -0.059283499 -3.0495969
3900 0 -2.9909848 0.9648608 1.994041 0.029853801 -0.059730698 -3.0507155
3950 0 -2.9920567 1.0174164 1.9831331 0.02751284 -0.060321142 -3.0523778
4000 0 -2.9931559 1.054449 2.0273684 0.025820071 -0.061814098 -3.05497
4050 0 -2.9967814 1.0336441 1.9607185 0.0080753355 -0.061169081 -3.0579505
4100 0 -2.996981 0.97811615 1.9997583 -0.0019083765 -0.062392266 -3.0593732
4150 0 -2.9983301 0.991139 1.9758294 -0.016110953 -0.062441222 -3.0607713
4200 0 -2.9995915 1.0106869 1.94477 -0.031095458 -0.062510217 -3.0621017
4250 0 -3.0001063 1.0128218 1.9591959 -0.040593262 -0.063330573 -3.0634368
4300 0 -3.0004474 1.0307974 2.0014391 -0.02845165 -0.064737002 -3.0651844
4350 0 -3.0023551 0.94191501 1.9833078 -0.025720298 -0.064657395 -3.0670125
4400 0 -3.0034901 0.92627522 1.9930372 -0.029253399 -0.065165877 -3.068656
4450 0 -3.0043084 0.94822317 1.9935963 -0.031195651 -0.065572365 -3.0698807
4500 0 -3.0046609 0.96345675 2.0190707 -0.039549039 -0.066952817 -3.0716137
4550 0 -3.0065584 1.0311919 1.9866639 -0.038624939 -0.067227259 -3.0737856
4600 0 -3.0087629 0.92310969 1.9583359 -0.035110538 -0.066754503 -3.0755174
4650 0 -3.0091217 1.0423151 1.9721517 -0.034927703 -0.068388691 -3.0775104
4700 0 -3.0114997 0.99672323 1.9830988 -0.048241072 -0.070376893 -3.0818766
4750 0 -3.0157144 0.93005562 1.9478873 -0.041212478 -0.070661825 -3.0863762
4800 0 -3.0170643 0.94982686 1.9707107 -0.016217397 -0.071816245 -3.0888806
4850 0 -3.0187449 0.96472623 1.9601211 -0.015502505 -0.072690566 -3.0914355
4900 0 -3.0187912 0.96300066 1.9632806 -0.013507355 -0.073036437 -3.0918277
4950 0 -3.0186022 0.95642396 1.9621686 0.00054760573 -0.073428768 -3.0920309
5000 0 -3.0183836 0.9494408 1.9520187 0.015769055 -0.074225535 -3.0926091
5050 0 -3.0182793 0.94895214 1.9567982 0.013131143 -0.074585191 -3.0928645
5100 0 -3.0181701 0.94187261 1.9560213 0.0077456348 -0.074917521 -3.0930876
5150 0 -3.0177645 0.93541836 1.96018 -0.0071875906 -0.075709553 -3.0934741
5200 0 -3.0178922 0.92272827 1.9365084 0.00055102294 -0.076432947 -3.0943251
5250 0 -3.0196541 0.99625947 1.9913119 -0.031679622 -0.078732819 -3.0983869
5300 0 -3.0244724 0.93077516 1.9153792 -0.028418358 -0.077643158 -3.1021155
5350 0 -3.025691 0.95290818 1.9263259 0.0018721029 -0.078001949 -3.103693
5400 0 -3.0256873 0.95659054 1.9606014 -0.010278289 -0.079028106 -3.1047154
5450 0 -3.0254641 0.9498986 1.9647294 -0.014184683 -0.07984313 -3.1053072
5500 0 -3.0246542 0.95996989 1.9814976 -0.018179831 -0.080970098 -3.1056243
5550 0 -3.0239232 0.98579742 1.9735322 -0.025560182 -0.082383595 -3.1063068
5600 0 -3.0237848 0.9479909 2.0195426 0.0030195864 -0.084189849 -3.1079746
5650 0 -3.0268106 0.94766402 1.964692 0.010752186 -0.083892975 -3.1107036
5700 0 -3.0278767 0.97021681 1.9671324 0.027681234 -0.084443887 -3.1123206
5750 0 -3.0303934 0.96494193 1.9497379 0.039647978 -0.084344583 -3.114738
5800 0 -3.0306454 0.9752013 1.9521019 0.05693752 -0.084567064 -3.1152124
5850 0 -3.0310671 0.95652383 1.9572113 0.068831395 -0.084556099 -3.1156232
5900 0 -3.0313081 0.95538786 1.9578087 0.07883359 -0.084550262 -3.1158584
5950 0 -3.0314843 0.95333099 1.9487315 0.085926517 -0.084409813 -3.1158941
6000 0 -3.0314748 0.9544137 1.9511524 0.10185896 -0.084510085 -3.1159848
6050 0 -3.0313105 0.9590106 1.959899 0.10814531 -0.084790331 -3.1161008
6100 0 -3.0313244 0.9580272 1.9605104 0.10879691 -0.08493735 -3.1162617
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -0.084945274 -3.1162837
Loop time of 0.837141 on 4 procs for 4538 steps with 800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.90612984251 -3.11628366855 -3.11628369961
Force two-norm initial, final = 21.7981 0.937604
Force max component initial, final = 14.4511 0.431389
Final line search alpha, max atom move = 0.000547499 0.000236185
Iterations, force evaluations = 4538 8462
Pair time (%) = 0.425627 (50.8429)
Neigh time (%) = 0.00675523 (0.806941)
Comm time (%) = 0.104342 (12.4641)
Outpt time (%) = 0.0042181 (0.50387)
Other time (%) = 0.296199 (35.3822)
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 181.5 ave 183 max 181 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 1814.25 ave 1838 max 1768 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 7257
Ave neighs/atom = 9.07125
Neighbor list builds = 104
Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -3.5527137e-17 -3.0313384
6150 0 -3.0304428 0.9947235 1.9969091 0.10935746 -0.00091797415 -3.0313608
6200 0 -3.0303022 1.0001878 2.000297 0.10984247 -0.0010859161 -3.0313882
6250 0 -3.0303474 0.99938469 1.9997606 0.10892851 -0.0010447278 -3.0313921
6300 0 -3.030364 0.99909678 1.9994518 0.10814831 -0.0010293495 -3.0313933
6350 0 -3.0303717 0.99985291 1.9992837 0.1079772 -0.0010221246 -3.0313938
6400 0 -3.0303643 0.99996396 1.9996376 0.10768185 -0.0010298963 -3.0313942
6450 0 -3.0303548 1.0000119 1.9998057 0.10740047 -0.0010396613 -3.0313944
6500 0 -3.0303565 0.99994354 1.9997054 0.10745687 -0.0010380365 -3.0313945
6550 0 -3.0303597 0.99997619 1.99973 0.10757709 -0.0010348341 -3.0313946
6600 0 -3.0303627 0.99989601 1.9997112 0.10753202 -0.0010319717 -3.0313947
6650 0 -3.0303601 0.99996966 1.9998692 0.10746847 -0.0010345994 -3.0313947
6700 0 -3.0303593 0.9999198 1.9999738 0.10750063 -0.001035439 -3.0313948
6750 0 -3.030358 0.99984873 1.9999385 0.10758609 -0.0010368344 -3.0313948
6800 0 -3.0303557 0.99989034 1.999929 0.10766313 -0.0010390742 -3.0313948
6850 0 -3.0303539 0.99997112 1.9999636 0.10767624 -0.0010409153 -3.0313948
6900 0 -3.0303556 0.99996801 1.9998614 0.10770653 -0.0010392495 -3.0313948
6950 0 -3.0303537 0.99999067 1.999933 0.10772838 -0.0010411386 -3.0313949
7000 0 -3.0303521 0.99997861 1.9999979 0.1077447 -0.001042745 -3.0313949
7050 0 -3.0303524 0.99996541 1.9999799 0.1077349 -0.0010424959 -3.0313949
7100 0 -3.0303525 0.99999438 1.9999815 0.10775527 -0.0010423842 -3.0313949
7150 0 -3.0303535 0.99998124 1.9999354 0.10775281 -0.0010413311 -3.0313949
7200 0 -3.0303532 0.99999763 1.9999874 0.10772418 -0.001041638 -3.0313949
7250 0 -3.0303539 0.99996105 1.9999842 0.10772361 -0.001041024 -3.0313949
7300 0 -3.0303535 0.99998962 1.9999966 0.10770842 -0.001041396 -3.0313949
7350 0 -3.0303535 1.0000095 1.9999958 0.10769735 -0.0010413981 -3.0313949
7400 0 -3.0303541 1.0000005 1.9999858 0.1076965 -0.0010408177 -3.0313949
7450 0 -3.030354 1.000003 1.9999931 0.10769929 -0.0010409352 -3.0313949
7500 0 -3.0303537 1.0000034 1.9999885 0.10769864 -0.0010411458 -3.0313949
7550 0 -3.0303533 1.0000018 1.9999949 0.10769873 -0.0010415749 -3.0313949
7600 0 -3.0303529 1.0000017 2.0000034 0.10770161 -0.0010419517 -3.0313949
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 -0.0010421819 -3.0313949
Loop time of 0.285569 on 4 procs for 1477 steps with 800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-3.03133842556 -3.03139488756 -3.03139488756
Force two-norm initial, final = 51.7975 0.00951208
Force max component initial, final = 38.3845 0.00429369
Final line search alpha, max atom move = 0.165786 0.000711832
Iterations, force evaluations = 1477 2954
Pair time (%) = 0.147889 (51.7875)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0351967 (12.3251)
Outpt time (%) = 0.001369 (0.479393)
Other time (%) = 0.101114 (35.408)
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 181.5 ave 183 max 181 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 1815.5 ave 1838 max 1771 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 7262
Ave neighs/atom = 9.0775
Neighbor list builds = 0
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 = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 3.5527137e-17 -3.0303527
7650 0 -3.030353 0.9999904 2.0000076 0.10770145 2.9878713e-07 -3.0303527
7700 0 -3.0303532 1.0000001 1.9999991 0.10770283 4.6315231e-07 -3.0303527
7750 0 -3.0303531 1.0000061 2.0000052 0.10770517 2.2696958e-08 -3.0303531
7800 0 -3.0303533 0.99999944 1.999999 0.10770496 1.5707701e-07 -3.0303531
7850 0 -3.0303533 0.99999877 1.9999985 0.10770396 4.6999275e-08 -3.0303532
7900 0 -3.0303533 0.99999936 2 0.10770371 6.8328929e-09 -3.0303532
7950 0 -3.0303532 0.99999993 2.0000004 0.10770354 -1.6637037e-08 -3.0303533
8000 0 -3.0303532 1.0000004 2.0000006 0.10770361 -2.6542248e-08 -3.0303533
8050 0 -3.0303532 1.0000003 2.0000002 0.1077037 1.7569483e-10 -3.0303532
8100 0 -3.0303532 1.0000002 2.0000001 0.10770386 3.0847712e-09 -3.0303532
8150 0 -3.0303532 1.0000003 2.0000002 0.10770398 -1.4421314e-09 -3.0303532
8200 0 -3.0303532 1.0000001 2.0000001 0.10770407 7.0744514e-10 -3.0303532
8201 0 -3.0303532 0.99999993 2 0.10770406 3.9670625e-09 -3.0303532
Loop time of 0.115289 on 4 procs for 594 steps with 800 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-3.03035270564 -3.0303532347 -3.0303532347
Force two-norm initial, final = 0.0165847 8.42164e-05
Force max component initial, final = 0.0112809 5.39223e-05
Final line search alpha, max atom move = 1 5.39223e-05
Iterations, force evaluations = 594 1188
Pair time (%) = 0.0597584 (51.8334)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0142373 (12.3492)
Outpt time (%) = 0.000539362 (0.467834)
Other time (%) = 0.0407543 (35.3496)
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 181.5 ave 183 max 181 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 1816.25 ave 1841 max 1772 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 7265
Ave neighs/atom = 9.08125
Neighbor list builds = 0
Dangerous builds = 0

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LAMMPS (30 Apr 2015)
# 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 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 50 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
master list distance cutoff = 2.8
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 0.198644 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.12831 (64.5928)
Neigh time (%) = 0.0498431 (25.0917)
Comm time (%) = 0.00440264 (2.21635)
Outpt time (%) = 8.34465e-05 (0.0420081)
Other time (%) = 0.016005 (8.05715)
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
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 = 3.60343 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
1050 3.3256788 -2.8361415 0 0.48538014 1.6090001
1100 3.3256788 -2.8661626 0 0.45535906 1.6175322
1150 3.3256788 -2.8783275 0 0.44319421 1.6293715
1200 3.3256788 -2.8838202 0 0.43770144 1.6393211
1250 3.3256788 -2.8956657 0 0.42585599 1.604841
1300 3.3256788 -2.9039122 0 0.41760945 1.6594733
1350 3.3256788 -2.9100776 0 0.4114441 1.7004165
1400 3.3256788 -2.9131297 0 0.40839199 1.7078217
1450 3.3256788 -2.9167506 0 0.40477104 1.7780477
1475 3.3256788 -2.9169436 0 0.4045781 1.7914542
Loop time of 0.209902 on 1 procs for 475 steps with 800 atoms
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
Pair time (%) = 0.16771 (79.8993)
Neigh time (%) = 0.0203109 (9.67636)
Comm time (%) = 0.00277305 (1.32111)
Outpt time (%) = 6.79493e-05 (0.0323719)
Other time (%) = 0.0190399 (9.07084)
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

120
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LAMMPS (30 Apr 2015)
# 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 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 2 pad 4
#dump 3 all movie 50 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
master list distance cutoff = 2.8
Memory usage per processor = 2.47676 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 3.3136053 -0.77935264 0 2.5301106 15.833296
600 3.3888915 -0.85213737 0 2.532518 15.162759
700 3.2123636 -0.67641846 0 2.5319297 16.31059
800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
Loop time of 0.0694034 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.033703 (48.561)
Neigh time (%) = 0.0133947 (19.2997)
Comm time (%) = 0.0147296 (21.2231)
Outpt time (%) = 0.000219464 (0.316215)
Other time (%) = 0.00735676 (10.6)
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost: 170.25 ave 174 max 167 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 1934.75 ave 1972 max 1873 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 7739
Ave neighs/atom = 9.67375
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 = 3.60176 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
1050 3.3058424 -2.8318266 0 0.46988351 1.5980106
1100 3.3058424 -2.8658339 0 0.43587618 1.7013061
1150 3.3058424 -2.8788056 0 0.42290443 1.6855503
1200 3.3058424 -2.8831122 0 0.41859789 1.6869035
1250 3.3058424 -2.8877971 0 0.413913 1.7276622
1300 3.3058424 -2.8887969 0 0.41291311 1.7424655
Loop time of 0.0511772 on 4 procs for 300 steps with 800 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.770768629298 -2.88879411525 -2.88879694984
Force two-norm initial, final = 1950.95 0.825241
Force max component initial, final = 374.098 0.224821
Final line search alpha, max atom move = 0.410301 0.0922441
Iterations, force evaluations = 300 595
Pair time (%) = 0.0281035 (54.9142)
Neigh time (%) = 0.00377858 (7.38332)
Comm time (%) = 0.00788701 (15.4112)
Outpt time (%) = 0.000102758 (0.200789)
Other time (%) = 0.0113053 (22.0906)
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 172.5 ave 175 max 169 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 1757 ave 1793 max 1721 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 7028
Ave neighs/atom = 8.785
Neighbor list builds = 59
Dangerous builds = 0