pair_style lj/cut 5

#kspace_style pppm 1.0e-4

pair_coeff * * 1.0 1.0 5.0 #atomtype atomtype epsilon sigma cutoff

pair_modify shift yes
bond_style harmonic
bond_coeff * 100.0 1.0
special_bonds lj 0.0 0.0 1.0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000115092 secs
special_bonds coul 0.0 0.0 0.0
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of 1-4 neighbors
6 = max # of special neighbors
special bonds CPU = 0.000111997 secs
neigh_modify every 1 delay 0 check yes page 100000 one 5000

angle_style harmonic
angle_coeff 1 0 180.0
dielectric 1.0

##Minimization
thermo 10
thermo_style custom step temp pe ke etotal press
minimize 1.0e-4 1.0e-6 10000 20000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 5000, page size: 100000
master list distance cutoff = 5.3
ghost atom cutoff = 5.3
binsize = 2.65, bins = 38 38 38
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.742 | 7.742 | 7.742 Mbytes
Step Temp PotEng KinEng TotEng Press
0 0 -0.070109613 0 -0.070109613 -7.132949e-06
10 0 -0.2881532 0 -0.2881532 -4.5240939e-05
20 0 -0.5225906 0 -0.5225906 -1.7540557e-05
30 0 -0.60076907 0 -0.60076907 -1.166469e-05
40 0 -0.66577426 0 -0.66577426 -1.6623966e-05
50 0 -0.71862396 0 -0.71862396 -8.1899259e-06
60 0 -0.82558652 0 -0.82558652 -1.5684188e-05
70 0 -0.8616714 0 -0.8616714 -3.5756285e-07
80 0 -0.86942887 0 -0.86942887 -5.5014956e-06
90 0 -0.89382921 0 -0.89382921 -8.8239724e-06
100 0 -0.95829079 0 -0.95829079 -1.1891656e-05
110 0 -1.0369415 0 -1.0369415 -2.0469801e-05
 120 0 -1.1509775 0 -1.1509775 -1.3701021e-05
130 0 -1.2570668 0 -1.2570668 -8.7415095e-06
140 0 -1.3847958 0 -1.3847958 -2.2033561e-05
150 0 -1.55135 0 -1.55135 -2.1450408e-05
160 0 -1.7731344 0 -1.7731344 -2.1093727e-05
170 0 -1.989162 0 -1.989162 -1.5469142e-05
180 0 -2.1353382 0 -2.1353382 -3.0587297e-05
190 0 -2.3886602 0 -2.3886602 -3.2056861e-05
200 0 -2.5614983 0 -2.5614983 -2.1123225e-05
210 0 -2.8857332 0 -2.8857332 -1.3560359e-05
220 0 -3.0579268 0 -3.0579268 -9.6080353e-06
230 0 -3.1888544 0 -3.1888544 -1.9330141e-05
240 0 -3.6227037 0 -3.6227037 -2.6094134e-05
250 0 -3.8534706 0 -3.8534706 -9.0117485e-06
260 0 -4.1366057 0 -4.1366057 -5.6139134e-07
270 0 -4.1949049 0 -4.1949049 -8.5144758e-06
280 0 -4.252865 0 -4.252865 5.785835e-06
290 0 -4.2857737 0 -4.2857737 -7.0931905e-06
300 0 -4.3403849 0 -4.3403849 1.1717184e-07
310 0 -4.4155337 0 -4.4155337 -5.123665e-06
320 0 -4.4835843 0 -4.4835843 -2.726171e-06
330 0 -4.5602825 0 -4.5602825 -1.0593251e-05
340 0 -4.7070467 0 -4.7070467 -1.4158793e-06
350 0 -4.7334243 0 -4.7334243 -9.7541255e-07
360 0 -4.8395312 0 -4.8395312 -9.8558121e-06
370 0 -4.905584 0 -4.905584 -1.2465223e-06
378 0 -4.9191872 0 -4.9191872 6.7016369e-08
Loop time of 0.0265348 on 1 procs for 378 steps with 50 atoms

99.9% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.0701096131033 -4.91873104415 -4.91918718337
Force two-norm initial, final = 1.56068 3.13327
Force max component initial, final = 0.367144 0.760393
Final line search alpha, max atom move = 0.05881 0.0447187
Iterations, force evaluations = 378 743

MPI task timing breakdown:

Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.015041 | 0.015041 | 0.015041 | 0.0 | 56.68
Bond | 0.0041833 | 0.0041833 | 0.0041833 | 0.0 | 15.77
Neigh | 0.005557 | 0.005557 | 0.005557 | 0.0 | 20.94
Comm | 0.00020914 | 0.00020914 | 0.00020914 | 0.0 | 0.79
Output | 0.00035302 | 0.00035302 | 0.00035302 | 0.0 | 1.33
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.001191 | | | 4.49

Nlocal: 50 ave 50 max 50 min

Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1079 ave 1079 max 1079 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1079

Ave neighs/atom = 21.58
Ave special neighs/atom = 5.76
Neighbor list builds = 102
Dangerous builds = 0
dump 2 all dcd 200 minim.dcd
velocity all create 1.0 4928458 rot yes dist gaussian

##NVT1 run
thermo 10
thermo_style custom step temp pe ke etotal press
fix 1 all nvt temp 1.0 1.0 $(100.0*dt)
fix 1 all nvt temp 1.0 1.0 0.5
#fix 1 all npt temp 1.0 1.0 100.0 iso 1.0 1.0 1000.0
#fix 1 all nve
#fix 2 all temp/rescale 1 1.0 1.0 0.2 0.8
#fix 3 all shake 0.001 50 10 b 1
#dump mydmp all atom 1000 dump.lammpstrj
dump 1 all dcd 1000 dump.dcd
#dump_modify 1 unwrap yes
timestep 0.005
run 1000000
Per MPI rank memory allocation (min/avg/max) = 6.618 | 6.618 | 6.618 Mbytes
Step Temp PotEng KinEng TotEng Press
378 1 -4.9191872 1.47 -3.4491872 4.9067016e-05
380 0.97079434 -4.876134 1.4270677 -3.4490664 5.3034667e-05
390 0.44237572 -4.0954062 0.65029231 -3.4451139 0.00012267381
400 0.48928308 -4.1578419 0.71924613 -3.4385957 7.3076911e-05
410 0.5031551 -4.1613119 0.73963799 -3.4216739 -3.0890074e-06
420 0.51985266 -4.1612124 0.76418341 -3.397029 -6.1652468e-05
430 0.48932846 -4.0854893 0.71931284 -3.3661765 -8.8088057e-05
440 0.4584601 -4.0068135 0.67393635 -3.3328772 -9.3874241e-05
450 0.46511123 -3.9819961 0.68371351 -3.2982826 -6.4986455e-05
460 0.4346115 -3.9049054 0.6388789 -3.2660265 -1.3884473e-05
470 0.54003974 -4.0280998 0.79385842 -3.2342414 -2.367562e-05
480 0.55673939 -4.0198771 0.8184069 -3.2014702 -1.3768293e-05
490 0.54943536 -3.9790729 0.80766998 -3.1714029 1.0184616e-05
500 0.53535199 -3.9304749 0.78696742 -3.1435075 3.3565182e-05
510 0.63261542 -4.0412299 0.92994466 -3.1112853 2.3024665e-05
520 0.51771136 -3.8391294 0.7610357 -3.0780937 1.4048119e-05
530 0.59701884 -3.9234254 0.8776177 -3.0458077 3.5303779e-06
540 0.64175778 -3.948603 0.94338394 -3.0052191 6.7622522e-06
550 0.6544698 -3.9244146 0.9620706 -2.962344 -1.6347863e-05
560 0.74987967 -4.018193 1.1023231 -2.9158699 -3.0322548e-05
570 0.68064603 -3.8682594 1.0005497 -2.8677098 -1.6140296e-05
580 0.73229358 -3.8986478 1.0764716 -2.8221763 -4.8479853e-05
590 0.69798709 -3.8018193 1.026041 -2.7757782 -1.0235935e-05
600 0.68990623 -3.7439499 1.0141622 -2.7297877 1.0068438e-05
610 0.7816993 -3.8303026 1.149098 -2.6812046 1.5643336e-05
620 0.79706541 -3.8024131 1.1716862 -2.6307269 2.682501e-06
630 0.86828328 -3.8546668 1.2763764 -2.5782904 -1.2110401e-05
640 0.80583887 -3.7122004 1.1845831 -2.5276173 4.8404982e-05
650 0.82927538 -3.6999983 1.2190348 -2.4809634 1.7454129e-05
660 0.83434023 -3.6593416 1.2264801 -2.4328614 2.7615068e-06
670 0.93695356 -3.7579568 1.3773217 -2.3806351 2.0746381e-05
680 0.95807857 -3.7392943 1.4083755 -2.3309188 1.0492625e-05
690 0.9363434 -3.6593647 1.3764248 -2.2829399 -2.4130879e-05
700 0.92987514 -3.6046503 1.3669165 -2.2377339 -3.5492027e-05
710 0.99629829 -3.6553483 1.4645585 -2.1907898 3.4144231e-05
720 0.89372046 -3.4623007 1.3137691 -2.1485316 0.00011410688
 730 0.96423397 -3.5263276 1.4174239 -2.1089036 7.1424504e-05
740 1.0688737 -3.6353205 1.5712443 -2.0640762 -2.807676e-05
750 1.0886323 -3.6194052 1.6002895 -2.0191157 -3.6342551e-05
760 0.94352652 -3.3693745 1.386984 -1.9823905 2.6620962e-05
770 0.92209502 -3.3041799 1.3554797 -1.9487003 7.17385e-05
780 0.98680489 -3.3623674 1.4506032 -1.9117642 -1.5931763e-05
790 0.9915931 -3.3337117 1.4576419 -1.8760698 -3.0075961e-05
800 0.9608986 -3.2538556 1.4125209 -1.8413347 -4.5310889e-05
810 0.92552939 -3.1682461 1.3605282 -1.8077179 -6.2510694e-05
820 0.88965437 -3.08188 1.3077919 -1.7740881 -5.9692615e-05
830 0.84098081 -2.9764372 1.2362418 -1.7401954 -6.6333279e-05
840 1.021479 -3.2051205 1.5015741 -1.7035464 7.4368168e-06
850 1.0256582 -3.1686778 1.5077176 -1.6609603 4.6803081e-05
860 1.0379421 -3.1479787 1.5257749 -1.6222038 -1.5196284e-05
870 1.032981 -3.1038412 1.5184821 -1.5853591 1.0785666e-05
880 1.0695314 -3.1234218 1.5722111 -1.5512107 -4.5955406e-05
890 0.94197489 -2.906143 1.3847031 -1.5214399 1.3036744e-05
900 0.89214732 -2.8029169 1.3114566 -1.4914603 0.00011703704
910 1.1551778 -3.1571898 1.6981113 -1.4590784 2.4806501e-05
920 1.1860197 -3.1700612 1.7434489 -1.4266123 4.7261986e-05
930 1.0932601 -3.0089729 1.6070923 -1.4018805 4.6287177e-05
940 1.1203616 -3.0288176 1.6469316 -1.381886 -4.7657884e-05
950 1.0417344 -2.8964273 1.5313496 -1.3650777 -6.643247e-05
960 0.95290894 -2.7523631 1.4007761 -1.3515869 -8.6736035e-06
970 0.97791055 -2.7754049 1.4375285 -1.3378764 1.6896597e-05
980 1.0297565 -2.8356265 1.513742 -1.3218844 -1.9404386e-05
990 1.1019342 -2.9256246 1.6198432 -1.3057814 -6.1227185e-05
1000 1.0482381 -2.8337377 1.54091 -1.2928276 -2.286766e-05
1010 0.91447386 -2.6257929 1.3442766 -1.2815163 2.8652314e-05
1020 1.1065424 -2.8956747 1.6266174 -1.2690573 2.9664814e-05
1030 1.1890997 -3.0045654 1.7479766 -1.2565888 -1.3885806e-05
1040 0.96586135 -2.669245 1.4198162 -1.2494289 -4.462883e-05
1050 1.1068923 -2.8713644 1.6271316 -1.2442328 1.9722775e-06
1060 1.0847687 -2.8332708 1.5946099 -1.2386609 1.9679285e-05
1070 1.1155906 -2.8763275 1.6399182 -1.2364093 2.0155542e-05
1080 1.1912478 -2.9898329 1.7511343 -1.2386986 2.4896726e-05
1090 1.0643635 -2.8105477 1.5646143 -1.2459334 1.5907236e-05
1100 1.1316169 -2.9209338 1.6634769 -1.2574569 9.7833035e-07
1110 1.0319648 -2.7892365 1.5169882 -1.2722483 -2.0854087e-06
1120 1.0282223 -2.8000981 1.5114868 -1.2886113 -2.5888703e-05
1130 0.9757618 -2.7391162 1.4343698 -1.3047463 -1.1604112e-05
1140 1.0983569 -2.9378674 1.6145846 -1.3232827 -2.3104253e-05
1150 1.141221 -3.0238881 1.6775949 -1.3462932 7.6722328e-06
1160 1.1841934 -3.1188161 1.7407643 -1.3780519 -6.153444e-06
1170 1.0568001 -2.9660413 1.5534961 -1.4125452 2.7149685e-05
1180 1.1121428 -3.0855529 1.6348499 -1.450703 -1.4735693e-05
1190 0.95141826 -2.8875472 1.3985848 -1.4889623 -3.3826351e-06
1200 0.91547506 -2.8692183 1.3457483 -1.52347 2.5232497e-05
1210 0.86668749 -2.8260583 1.2740306 -1.5520277 2.7035616e-05
1220 1.0427398 -3.1130209 1.5328275 -1.5801934 -2.861036e-05
1230 0.94797342 -3.0020143 1.3935209 -1.6084934 -1.2028126e-05
1240 1.0711452 -3.2124961 1.5745835 -1.6379127 9.8311339e-06
1250 1.024656 -3.1733487 1.5062443 -1.6671043 2.8491061e-05
1260 0.91698312 -3.0423999 1.3479652 -1.6944347 6.1427283e-05
1270 0.89391452 -3.0317644 1.3140543 -1.7177101 1.7572602e-05
1280 0.8333371 -2.9608191 1.2250055 -1.7358136 -2.473492e-05
1290 0.83486104 -2.9769656 1.2272457 -1.7497199 -4.3662188e-05
1300 0.87966915 -3.0525243 1.2931136 -1.7594107 -8.2996739e-05
1310 0.87935212 -3.058211 1.2926476 -1.7655634 -4.095755e-05
1320 0.81382772 -2.9638302 1.1963267 -1.7675034 -1.4190279e-05
1330 0.91184228 -3.1073377 1.3404081 -1.7669295 -2.8057414e-05
1340 0.92001076 -3.1150157 1.3524158 -1.7625998 4.4005969e-05
1350 1.0631888 -3.3197046 1.5628876 -1.756817 1.4893177e-05
1360 0.9669204 -3.1718708 1.421373 -1.7504978 6.9641867e-05
1370 1.0790328 -3.3315824 1.5861783 -1.7454041 5.0572723e-05
1380 1.02758 -3.2509478 1.5105426 -1.7404052 2.9336e-05
1390 0.91633221 -3.0838187 1.3470083 -1.7368103 -1.1406309e-05
1400 0.81043865 -2.9218579 1.1913448 -1.7305131 -3.4623986e-05
1410 0.8681375 -2.995053 1.2761621 -1.7188908 -1.5569754e-05
1420 0.92175274 -3.0567022 1.3549765 -1.7017257 -8.3900696e-06
1430 0.92571615 -3.0396491 1.3608027 -1.6788463 -3.0577713e-05
1440 0.98696516 -3.1005638 1.4508388 -1.649725 -3.5858471e-05
1450 1.0419999 -3.1446888 1.5317398 -1.612949 1.3762612e-05
1460 0.95245766 -2.9709121 1.4001128 -1.5707994 6.4130859e-06
1470 1.1425506 -3.2022213 1.6795494 -1.5226719 -4.279611e-05
1480 1.0967988 -3.0781048 1.6122942 -1.4658106 5.758632e-06
1490 1.1432451 -3.0909928 1.6805703 -1.4104225 4.2886495e-05
1500 1.060097 -2.9123608 1.5583426 -1.3540182 7.2775323e-05
1510 1.1288546 -2.963481 1.6594163 -1.3040647 7.0914489e-05
1520 1.2087982 -3.0278671 1.7769333 -1.2509338 7.072701e-05
1530 0.92744065 -2.5737288 1.3633378 -1.2103911 4.1632303e-05
1540 1.0170529 -2.6699823 1.4950677 -1.1749146 -4.2649806e-05
1550 1.068129 -2.7083383 1.5701497 -1.1381886 -0.0001262032
1560 1.0512722 -2.6520399 1.5453701 -1.1066698 -9.7212406e-05
1570 1.1159882 -2.719892 1.6405027 -1.0793893 -4.2304545e-05
1580 0.99074834 -2.5136852 1.4564001 -1.0572852 -3.2606965e-05
1590 1.1489254 -2.7287081 1.6889204 -1.0397878 -1.6708416e-05
1600 1.1912089 -2.7766893 1.751077 -1.0256123 -1.3878071e-05
1610 1.1597295 -2.7244214 1.7048024 -1.019619 1.0632271e-05
1620 1.2127021 -2.8026439 1.7826721 -1.0199718 6.7389691e-05
1630 1.1661718 -2.7411717 1.7142726 -1.0268992 0.00011200835
1640 1.1280879 -2.6950339 1.6582892 -1.0367447 5.7597065e-05
1650 1.3726136 -3.0730544 2.0177421 -1.0553124 -0.000103032
1660 1.1694158 -2.7994777 1.7190412 -1.0804365 -7.888813e-05
1670 1.2357414 -2.9264859 1.8165399 -1.109946 2.6229322e-05
1680 1.3167522 -3.0823241 1.9356257 -1.1466984 8.278776e-05
1690 1.1679484 -2.9023283 1.7168842 -1.1854442 5.7306745e-05
1700 1.1462986 -2.9087067 1.685059 -1.2236477 2.7845175e-05
1710 1.1710642 -2.9830875 1.7214644 -1.2616231 -6.8707194e-05
1720 1.0451504 -2.83161 1.5363711 -1.2952389 -0.00012316937
1730 1.1021277 -2.9445116 1.6201278 -1.3243838 -6.3766591e-05
1740 1.2056961 -3.1282229 1.7723732 -1.3558497 2.437188e-05
1750 1.3005561 -3.3032316 1.9118175 -1.3914141 2.8414701e-05
1760 1.191114 -3.1816699 1.7509376 -1.4307322 8.2652827e-05
1770 1.0978315 -3.0807764 1.6138122 -1.4669642 9.1226194e-05
1780 1.1547603 -3.1988306 1.6974976 -1.501333 1.8893482e-05
1790 1.1188742 -3.1821715 1.6447451 -1.5374264 -4.0437166e-05
1800 1.0760388 -3.1517156 1.581777 -1.5699386 -9.9280461e-05
1810 1.0783018 -3.1860742 1.5851037 -1.6009705 -6.1699617e-05
1820 1.0532669 -3.1806896 1.5483023 -1.6323872 1.2182374e-05
1830 0.94517795 -3.0485065 1.3894116 -1.6590949 1.9279587e-05
1840 0.98284018 -3.1262728 1.4447751 -1.6814977 7.9960794e-06
1850 1.0674905 -3.2743041 1.5692111 -1.7050931 5.3290144e-07
1860 1.0921226 -3.3327439 1.6054202 -1.7273237 -1.2310217e-05
1870 1.2326925 -3.5684661 1.812058 -1.7564081 2.0076426e-05
1880 0.95964647 -3.1960621 1.4106803 -1.7853818 9.6777608e-05
1890 1.1046639 -3.4382252 1.623856 -1.8143692 8.9660181e-05
1900 1.0760123 -3.4273647 1.5817381 -1.8456266 8.3593848e-06
1910 0.94970638 -3.2693357 1.3960684 -1.8732673 -5.9355717e-05
1920 1.0746909 -3.4821253 1.5797956 -1.9023298 -0.00011037653
1930 0.9484179 -3.3227559 1.3941743 -1.9285816 -8.6296014e-05
1940 0.9028672 -3.2799795 1.3272148 -1.9527647 1.0817424e-05
1950 1.0220789 -3.4758472 1.502456 -1.9733912 5.0193656e-05
1960 1.006242 -3.4742548 1.4791757 -1.9950791 5.3573787e-06
1970 0.94746134 -3.40731 1.3927682 -2.0145418 9.7968826e-06
1980 1.0271331 -3.5431243 1.5098857 -2.0332386 3.179238e-05
1990 1.0079897 -3.532411 1.4817448 -2.0506661 5.2541173e-05
2000 1.0618987 -3.6314052 1.5609911 -2.0704141 1.2869957e-05
2010 0.87307492 -3.3717261 1.2834201 -2.088306 -3.8816807e-05
2020 0.96310762 -3.5195146 1.4157682 -2.1037464 -2.5339344e-05
2030 0.924999 -3.4769449 1.3597485 -2.1171963 3.053922e-06
2040 0.84879283 -3.3744428 1.2477255 -2.1267174 1.2214255e-05
2050 0.97024484 -3.5608067 1.4262599 -2.1345468 -5.1499586e-06
2060 0.95153576 -3.5396471 1.3987576 -2.1408895 -4.3115132e-05
2070 0.89279893 -3.4585699 1.3124144 -2.1461555 -3.3205967e-05
2080 0.80652727 -3.3337775 1.1855951 -2.1481824 4.2629328e-05
2090 0.83757882 -3.3770221 1.2312409 -2.1457812 6.8980823e-05
2100 1.0116948 -3.6265495 1.4871914 -2.1393581 8.4429253e-05
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