Dear users,
I am relaxing a CNT bundle. I hold its ends fixed and apply fix nve and fix temp/rescale to thermostat the non-end atoms to 0.5 K.
But how do I know when my system is relaxed or stable and ready to do mechanical testing on?
See the data below. For example did I really need 20,000 timesteps since the temp seems to be held constant at approx. 0.5 K very quickly?
Thanks for your help
Daniel
LOG FILE DATA DURING RELAXATION:
Step Temp PotEng KinEng TotEng Pzz Zlo Zhi
0 0.49026553 -132951.57 1.1718078 -132950.4 -0.29054226 -1000 1000
100 0.49026553 -132953.35 1.1718078 -132952.18 -0.29672979 -1000 1000
200 0.49026553 -132954.24 1.1718078 -132953.07 -0.29585836 -1000 1000
300 0.4908478 -132954.61 1.1731996 -132953.44 -0.29522833 -1000 1000
400 0.4921707 -132954.89 1.1763615 -132953.71 -0.29802676 -1000 1000
500 0.49161303 -132955.01 1.1750286 -132953.83 -0.29813068 -1000 1000
600 0.48964834 -132955.05 1.1703327 -132953.88 -0.29654123 -1000 1000
700 0.48946677 -132955.01 1.1698987 -132953.84 -0.29727645 -1000 1000
800 0.48993732 -132954.9 1.1710234 -132953.73 -0.29659224 -1000 1000
900 0.48901315 -132954.88 1.1688145 -132953.71 -0.29766415 -1000 1000
1000 0.48887363 -132954.85 1.168481 -132953.68 -0.2971225 -1000 1000
1100 0.49026553 -132954.76 1.1718078 -132953.59 -0.29672256 -1000 1000
1200 0.48853866 -132954.63 1.1676803 -132953.46 -0.2980849 -1000 1000
1300 0.49079761 -132954.58 1.1730796 -132953.4 -0.29778274 -1000 1000
1400 0.49095059 -132954.58 1.1734452 -132953.41 -0.29646539 -1000 1000
1500 0.49198297 -132954.58 1.1759128 -132953.4 -0.29792705 -1000 1000
1600 0.48862702 -132954.54 1.1678915 -132953.37 -0.29819979 -1000 1000
1700 0.4908417 -132954.59 1.173185 -132953.41 -0.29784867 -1000 1000
1800 0.49026553 -132954.68 1.1718078 -132953.51 -0.2980868 -1000 1000
1900 0.49060973 -132954.75 1.1726305 -132953.57 -0.29745599 -1000 1000
2000 0.49099592 -132954.77 1.1735536 -132953.6 -0.29866075 -1000 1000
2100 0.49042615 -132954.81 1.1721917 -132953.64 -0.29875402 -1000 1000
2200 0.49026553 -132954.9 1.1718078 -132953.73 -0.29770929 -1000 1000
2300 0.49220683 -132954.98 1.1764478 -132953.81 -0.29920776 -1000 1000
2400 0.49069104 -132955.04 1.1728249 -132953.87 -0.29879893 -1000 1000
2500 0.49132853 -132955.03 1.1743486 -132953.86 -0.29789838 -1000 1000
2600 0.4911544 -132955.06 1.1739324 -132953.88 -0.29740391 -1000 1000
2700 0.48987302 -132955.02 1.1708697 -132953.85 -0.29684263 -1000 1000
2800 0.4897358 -132954.92 1.1705417 -132953.75 -0.29717338 -1000 1000
2900 0.48937103 -132954.81 1.1696699 -132953.64 -0.29843536 -1000 1000
3000 0.49017031 -132954.79 1.1715803 -132953.62 -0.29803855 -1000 1000
3100 0.49114353 -132954.87 1.1739064 -132953.69 -0.29908448 -1000 1000
3200 0.49002841 -132954.91 1.1712411 -132953.74 -0.29846035 -1000 1000
3300 0.49149569 -132954.91 1.1747481 -132953.74 -0.29805917 -1000 1000
3400 0.49122036 -132954.93 1.17409 -132953.76 -0.2984763 -1000 1000
3500 0.49045903 -132954.95 1.1722703 -132953.77 -0.2987407 -1000 1000
3600 0.49176269 -132954.97 1.1753863 -132953.79 -0.29878482 -1000 1000
3700 0.48977285 -132954.94 1.1706303 -132953.77 -0.29858158 -1000 1000
3800 0.48954165 -132954.9 1.1700776 -132953.73 -0.29832592 -1000 1000
3900 0.48926683 -132954.9 1.1694208 -132953.73 -0.29754473 -1000 1000
4000 0.4921364 -132954.88 1.1762795 -132953.71 -0.29907475 -1000 1000
4100 0.48868422 -132954.88 1.1680283 -132953.71 -0.29948894 -1000 1000
4200 0.48875043 -132954.84 1.1681865 -132953.67 -0.29941939 -1000 1000
4300 0.49140165 -132954.89 1.1745233 -132953.71 -0.29908491 -1000 1000
4400 0.48919714 -132954.91 1.1692542 -132953.74 -0.29738122 -1000 1000
4500 0.49026923 -132954.91 1.1718167 -132953.74 -0.29710528 -1000 1000
4600 0.49190435 -132954.93 1.1757249 -132953.76 -0.29803811 -1000 1000
4700 0.49026553 -132954.99 1.1718078 -132953.82 -0.29672858 -1000 1000
4800 0.49099945 -132955.03 1.173562 -132953.86 -0.29640481 -1000 1000
4900 0.49016763 -132955.03 1.1715738 -132953.86 -0.29730987 -1000 1000
5000 0.49089462 -132955.03 1.1733115 -132953.85 -0.29766255 -1000 1000
5100 0.4901768 -132955.05 1.1715958 -132953.88 -0.2982567 -1000 1000
5200 0.4883929 -132955.07 1.167332 -132953.91 -0.29793732 -1000 1000
5300 0.49026553 -132955.03 1.1718078 -132953.86 -0.2979452 -1000 1000
5400 0.48993651 -132955 1.1710214 -132953.83 -0.29720927 -1000 1000
5500 0.49183462 -132955.01 1.1755582 -132953.83 -0.29689954 -1000 1000
5600 0.48889055 -132955.02 1.1685214 -132953.85 -0.29683409 -1000 1000
5700 0.48886259 -132954.99 1.1684546 -132953.82 -0.29769977 -1000 1000
5800 0.49032029 -132954.98 1.1719387 -132953.81 -0.29744484 -1000 1000
5900 0.49023425 -132954.97 1.1717331 -132953.8 -0.2970182 -1000 1000
6000 0.49111985 -132954.97 1.1738498 -132953.8 -0.29745336 -1000 1000
6100 0.4894838 -132954.98 1.1699394 -132953.81 -0.29843673 -1000 1000
6200 0.4898515 -132954.97 1.1708183 -132953.8 -0.29801729 -1000 1000
6300 0.49041159 -132954.97 1.1721569 -132953.8 -0.29793315 -1000 1000
6400 0.49168343 -132955.02 1.1751968 -132953.84 -0.29818386 -1000 1000
6500 0.48954898 -132955.04 1.1700952 -132953.87 -0.29786835 -1000 1000
6600 0.49212697 -132955.02 1.1762569 -132953.84 -0.29735687 -1000 1000
6700 0.49026553 -132955.04 1.1718078 -132953.87 -0.29729848 -1000 1000
6800 0.48882905 -132955.05 1.1683744 -132953.88 -0.29743765 -1000 1000
6900 0.48995905 -132955.04 1.1710753 -132953.87 -0.29742318 -1000 1000
7000 0.49129355 -132955.06 1.174265 -132953.89 -0.29709979 -1000 1000
7100 0.49067345 -132955.11 1.1727828 -132953.94 -0.29731655 -1000 1000
7200 0.48958471 -132955.14 1.1701806 -132953.97 -0.29706231 -1000 1000
7300 0.48873908 -132955.12 1.1681594 -132953.95 -0.29804623 -1000 1000
7400 0.489857 -132955.07 1.1708314 -132953.9 -0.29719959 -1000 1000
7500 0.491483 -132955.07 1.1747178 -132953.9 -0.29702638 -1000 1000
7600 0.48968589 -132955.06 1.1704224 -132953.89 -0.29822825 -1000 1000
7700 0.49026553 -132955.03 1.1718078 -132953.86 -0.29756836 -1000 1000
7800 0.48999689 -132955.02 1.1711658 -132953.85 -0.29700712 -1000 1000
7900 0.49059547 -132955.01 1.1725964 -132953.84 -0.29665301 -1000 1000
8000 0.49046527 -132955.04 1.1722852 -132953.87 -0.29699886 -1000 1000
8100 0.49048373 -132955.04 1.1723294 -132953.86 -0.2972834 -1000 1000
8200 0.49091415 -132955.06 1.1733581 -132953.89 -0.29694559 -1000 1000
8300 0.49054332 -132955.07 1.1724718 -132953.89 -0.29648892 -1000 1000
8400 0.49066278 -132955.07 1.1727573 -132953.9 -0.29752456 -1000 1000
8500 0.48999838 -132955.07 1.1711693 -132953.9 -0.29740772 -1000 1000
8600 0.48872995 -132955.07 1.1681376 -132953.9 -0.29707621 -1000 1000
8700 0.48880625 -132955.03 1.1683199 -132953.86 -0.29561595 -1000 1000
8800 0.48919348 -132954.99 1.1692455 -132953.82 -0.29557196 -1000 1000
8900 0.48890364 -132954.95 1.1685527 -132953.78 -0.296888 -1000 1000
9000 0.48933879 -132954.89 1.1695928 -132953.72 -0.29667251 -1000 1000
9100 0.48933779 -132954.91 1.1695904 -132953.74 -0.29549157 -1000 1000
9200 0.49086251 -132954.89 1.1732347 -132953.72 -0.29584829 -1000 1000
9300 0.48879757 -132954.88 1.1682992 -132953.71 -0.2958714 -1000 1000
9400 0.49177647 -132954.91 1.1754192 -132953.74 -0.29593674 -1000 1000
9500 0.48999462 -132954.94 1.1711603 -132953.77 -0.295876 -1000 1000
9600 0.48955511 -132954.97 1.1701098 -132953.8 -0.29717017 -1000 1000
9700 0.48899733 -132954.96 1.1687766 -132953.8 -0.29718972 -1000 1000
9800 0.48879838 -132954.95 1.1683011 -132953.78 -0.29664994 -1000 1000
9900 0.49085618 -132954.97 1.1732196 -132953.8 -0.29691078 -1000 1000
10000 0.49053456 -132955.01 1.1724509 -132953.84 -0.29621497 -1000 1000
10100 0.49099381 -132955.03 1.1735485 -132953.86 -0.29586463 -1000 1000
10200 0.49063696 -132955.05 1.1726956 -132953.88 -0.29663526 -1000 1000
10300 0.49094208 -132955.05 1.1734249 -132953.88 -0.29581807 -1000 1000
10400 0.49046849 -132955.07 1.1722929 -132953.9 -0.29629614 -1000 1000
10500 0.48831666 -132955.05 1.1671497 -132953.88 -0.29755157 -1000 1000
10600 0.49034691 -132955 1.1720024 -132953.82 -0.2972987 -1000 1000
10700 0.49063438 -132955.01 1.1726894 -132953.84 -0.29620555 -1000 1000
10800 0.48899082 -132955 1.1687611 -132953.83 -0.29691667 -1000 1000
10900 0.49022269 -132954.99 1.1717054 -132953.82 -0.29690508 -1000 1000
11000 0.48934237 -132954.99 1.1696013 -132953.82 -0.29806475 -1000 1000
11100 0.49221445 -132955 1.176466 -132953.82 -0.29742988 -1000 1000
11200 0.48935053 -132955.01 1.1696208 -132953.84 -0.29568731 -1000 1000
11300 0.48897167 -132954.99 1.1687153 -132953.82 -0.29594886 -1000 1000
11400 0.49180146 -132954.98 1.1754789 -132953.81 -0.29650756 -1000 1000
11500 0.49189779 -132954.99 1.1757092 -132953.81 -0.29649201 -1000 1000
11600 0.48935826 -132954.99 1.1696393 -132953.82 -0.29786722 -1000 1000
11700 0.49031187 -132954.99 1.1719186 -132953.81 -0.29771977 -1000 1000
11800 0.4889078 -132954.96 1.1685626 -132953.79 -0.2974982 -1000 1000
11900 0.49008714 -132954.94 1.1713815 -132953.76 -0.29851436 -1000 1000
12000 0.48868819 -132954.91 1.1680377 -132953.75 -0.29653545 -1000 1000
12100 0.4901108 -132954.9 1.171438 -132953.73 -0.29688222 -1000 1000
12200 0.48969473 -132954.89 1.1704435 -132953.72 -0.29818829 -1000 1000
12300 0.49206937 -132954.9 1.1761193 -132953.73 -0.29631529 -1000 1000
12400 0.49085782 -132954.92 1.1732235 -132953.75 -0.29733684 -1000 1000
12500 0.49105106 -132954.95 1.1736854 -132953.78 -0.29929498 -1000 1000
12600 0.49135506 -132954.99 1.174412 -132953.81 -0.2977142 -1000 1000
12700 0.49115699 -132955 1.1739386 -132953.83 -0.29818275 -1000 1000
12800 0.49126641 -132955.03 1.1742001 -132953.86 -0.29838352 -1000 1000
12900 0.48949612 -132955.02 1.1699688 -132953.85 -0.29601342 -1000 1000
13000 0.48990207 -132955 1.1709391 -132953.83 -0.2978662 -1000 1000
13100 0.49033975 -132955 1.1719852 -132953.83 -0.29763909 -1000 1000
13200 0.48893893 -132954.99 1.1686371 -132953.82 -0.29555446 -1000 1000
13300 0.48877583 -132954.97 1.1682472 -132953.8 -0.29777826 -1000 1000
13400 0.48972604 -132954.94 1.1705184 -132953.77 -0.29781498 -1000 1000
13500 0.49084278 -132954.94 1.1731876 -132953.77 -0.29682574 -1000 1000
13600 0.49112673 -132954.98 1.1738662 -132953.8 -0.29785583 -1000 1000
13700 0.48941621 -132954.98 1.1697778 -132953.81 -0.2972354 -1000 1000
13800 0.49135047 -132954.97 1.174401 -132953.8 -0.2981229 -1000 1000
13900 0.48980825 -132954.98 1.1707149 -132953.81 -0.29855705 -1000 1000
14000 0.49134814 -132955 1.1743954 -132953.83 -0.29617208 -1000 1000
14100 0.49085469 -132955.02 1.173216 -132953.85 -0.29577527 -1000 1000
14200 0.49026553 -132955.03 1.1718078 -132953.86 -0.2959305 -1000 1000
14300 0.49098143 -132955.05 1.173519 -132953.88 -0.29489171 -1000 1000
14400 0.4905621 -132955.05 1.1725167 -132953.88 -0.29578228 -1000 1000
14500 0.48901758 -132955.06 1.1688251 -132953.89 -0.29686566 -1000 1000
14600 0.49026553 -132955.04 1.1718078 -132953.87 -0.29655136 -1000 1000
14700 0.49133017 -132955.04 1.1743525 -132953.86 -0.29761392 -1000 1000
14800 0.48961204 -132955.05 1.1702459 -132953.88 -0.29618721 -1000 1000
14900 0.49026553 -132955.05 1.1718078 -132953.88 -0.29580986 -1000 1000
15000 0.49086121 -132955.07 1.1732316 -132953.9 -0.2966315 -1000 1000
15100 0.49161926 -132955.08 1.1750434 -132953.9 -0.29697876 -1000 1000
15200 0.49159884 -132955.1 1.1749946 -132953.93 -0.29571459 -1000 1000
15300 0.48852575 -132955.11 1.1676495 -132953.94 -0.29708394 -1000 1000
15400 0.49153571 -132955.12 1.1748438 -132953.94 -0.2963265 -1000 1000
15500 0.49076567 -132955.14 1.1730032 -132953.97 -0.295572 -1000 1000
15600 0.49177017 -132955.16 1.1754041 -132953.99 -0.29570418 -1000 1000
15700 0.49176919 -132955.19 1.1754018 -132954.02 -0.2951835 -1000 1000
15800 0.48923811 -132955.17 1.1693521 -132954 -0.29579532 -1000 1000
15900 0.49064617 -132955.17 1.1727176 -132954 -0.2952297 -1000 1000
16000 0.48861737 -132955.17 1.1678685 -132954 -0.2946899 -1000 1000
16100 0.48906415 -132955.14 1.1689363 -132953.97 -0.29587521 -1000 1000
16200 0.49035107 -132955.11 1.1720123 -132953.93 -0.2957206 -1000 1000
16300 0.49097895 -132955.13 1.173513 -132953.95 -0.29493528 -1000 1000
16400 0.49070633 -132955.13 1.1728614 -132953.95 -0.2950116 -1000 1000
16500 0.48865662 -132955.12 1.1679623 -132953.95 -0.29390762 -1000 1000
16600 0.48978711 -132955.09 1.1706643 -132953.92 -0.29392219 -1000 1000
16700 0.49087309 -132955.09 1.17326 -132953.92 -0.294974 -1000 1000
16800 0.49094069 -132955.09 1.1734216 -132953.92 -0.29442466 -1000 1000
16900 0.49186952 -132955.11 1.1756416 -132953.94 -0.29397496 -1000 1000
17000 0.48950308 -132955.12 1.1699855 -132953.95 -0.29484037 -1000 1000
17100 0.4892785 -132955.1 1.1694487 -132953.93 -0.29401459 -1000 1000
17200 0.49055862 -132955.11 1.1725084 -132953.94 -0.29486597 -1000 1000
17300 0.4889905 -132955.1 1.1687603 -132953.93 -0.2949946 -1000 1000
17400 0.48873739 -132955.09 1.1681553 -132953.92 -0.29478496 -1000 1000
17500 0.48968596 -132955.08 1.1704226 -132953.91 -0.29516062 -1000 1000
17600 0.49194029 -132955.07 1.1758108 -132953.89 -0.29548273 -1000 1000
17700 0.49192048 -132955.11 1.1757634 -132953.94 -0.29485089 -1000 1000
17800 0.48926182 -132955.1 1.1694088 -132953.94 -0.29426227 -1000 1000
17900 0.4899393 -132955.07 1.1710281 -132953.9 -0.29471232 -1000 1000
18000 0.49074652 -132955.07 1.1729575 -132953.9 -0.29453738 -1000 1000
18100 0.49007906 -132955.08 1.1713621 -132953.91 -0.29514622 -1000 1000
18200 0.49189743 -132955.08 1.1757083 -132953.9 -0.29498993 -1000 1000
18300 0.48900911 -132955.06 1.1688048 -132953.9 -0.29511435 -1000 1000
18400 0.4920199 -132955.07 1.1760011 -132953.9 -0.2948459 -1000 1000
18500 0.48992721 -132955.07 1.1709992 -132953.9 -0.29368575 -1000 1000
18600 0.48954759 -132955.07 1.1700919 -132953.9 -0.29393943 -1000 1000
18700 0.49136147 -132955.08 1.1744273 -132953.91 -0.293894 -1000 1000
18800 0.49061111 -132955.11 1.1726338 -132953.93 -0.29398101 -1000 1000
18900 0.48913568 -132955.12 1.1691073 -132953.95 -0.29498538 -1000 1000
19000 0.48964944 -132955.11 1.1703353 -132953.93 -0.29477744 -1000 1000
19100 0.48946671 -132955.08 1.1698985 -132953.91 -0.29416067 -1000 1000
19200 0.49035221 -132955.07 1.172015 -132953.89 -0.29356106 -1000 1000
19300 0.4889385 -132955.06 1.168636 -132953.89 -0.29240122 -1000 1000
19400 0.48840518 -132955.04 1.1673613 -132953.87 -0.29233712 -1000 1000
19500 0.49052653 -132955.04 1.1724317 -132953.87 -0.29329449 -1000 1000
19600 0.49037853 -132955.05 1.1720779 -132953.87 -0.29305674 -1000 1000
19700 0.48987778 -132955.03 1.170881 -132953.86 -0.29325595 -1000 1000
19800 0.49045504 -132955.02 1.1722608 -132953.85 -0.29458061 -1000 1000
19900 0.49112985 -132955.03 1.1738737 -132953.86 -0.29417309 -1000 1000
20000 0.49102829 -132955.04 1.1736309 -132953.87 -0.29360777 -1000 1000
……………………………………………………………………………………………………………
Daniel Mulvihill B.Eng., D.Phil. (Oxon). MIMechE MIEI
Government of Ireland Research Fellow,
Department of Mechanical, Aeronautical, and Biomedical Enginering,
University of Limerick