Hi,
When I run my NEB simulations I generate following log file:
LAMMPS (12 Dec 2018)
Running on 8 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 … RDN PEN
0 66.223491 46.38516 0.00019228453 66.223491 65.563158 32.758878 0.68381232 1.4275 0 -8031.6376 0.14285714 -8029.6049 0.28571429 -8024.5051 0.42857143 -8016.2526 0.57142857 -8008.6808 0.71428571 -8001.9983 0.85714286 -7998.8787 1 -7999.5626
100 57.733381 37.05914 1.7022728e-05 3.3314864 6.0079164 2.9920698 1.4265195 1.7923198 0 -8031.6376 0.1112601 -8030.7326 0.25728926 -8030.1823 0.40996448 -8030.7418 0.55759633 -8030.2841 0.69510897 -8028.877 0.83004529 -8028.6456 1 -8030.0721
200 31.010257 19.239425 1.1265988e-05 2.6987782 5.715046 2.5585497 1.1766484 1.8773242 0 -8031.6376 0.11360362 -8030.9253 0.25053747 -8029.9707 0.40657144 -8030.8514 0.55798153 -8030.6342 0.69595001 -8029.1797 0.83287334 -8029.0791 1 -8030.2557
300 31.411765 19.544443 7.8684093e-06 2.3125682 6.0753091 2.2146847 0.96459783 1.9665578 0 -8031.6376 0.10984559 -8030.9755 0.24891077 -8029.9473 0.40425449 -8030.9149 0.55334823 -8031.0796 0.69030593 -8029.4229 0.82801226 -8029.4981 1 -8030.3875
400 20.036156 12.392432 5.6982193e-06 2.0417996 5.2085187 2.0288584 0.8778981 2.0542998 0 -8031.6376 0.10721817 -8031.0218 0.24550697 -8030.2037 0.39883213 -8030.9644 0.54085328 -8031.1476 0.67960608 -8029.6088 0.81947571 -8029.8763 1 -8030.4867
500 30.000536 18.950776 4.2540315e-06 1.8222113 30.026457 1.5371645 0.46395335 2.1568102 0 -8031.6376 0.1043498 -8031.0202 0.24247966 -8030.1005 0.39073283 -8030.9897 0.52588888 -8031.1985 0.66877146 -8030.1976 0.812514 -8030.2276 1 -8030.5644
600 16.182106 9.578703 3.255352e-06 1.6295495 5.4349507 1.3892735 0.37817382 2.2262624 0 -8031.6376 0.10150003 -8031.06 0.24058819 -8030.2483 0.38201595 -8031.0059 0.51497795 -8031.2392 0.65784387 -8030.2678 0.80625203 -8030.4925 1 -8030.6265
700 21.778893 13.817206 2.5528161e-06 1.460652 21.822815 1.4123327 0.45052577 2.2848313 0 -8031.6376 0.10095169 -8031.0444 0.23596256 -8030.2253 0.371935 -8031.0025 0.50490497 -8031.276 0.6497453 -8030.3313 0.803421 -8030.6852 1 -8030.6758
800 42.746135 27.3045 2.0333973e-06 1.3087024 42.776943 1.4888724 0.56735994 2.3597849 0 -8031.6376 0.099933831 -8031.0404 0.23332715 -8030.1487 0.36582257 -8030.9956 0.49665008 -8031.3025 0.64306377 -8030.387 0.80241515 -8030.8555 1 -8030.7161
900 34.99363 22.831245 1.6488004e-06 1.1745647 29.442621 1.5073384 0.61828341 2.4346352 0 -8031.6376 0.099497737 -8030.8337 0.23286722 -8030.1303 0.36074637 -8031.0148 0.48997681 -8031.3245 0.6379712 -8030.4321 0.80298911 -8030.9927 1 -8030.7486
1000 34.933207 22.464671 1.3598061e-06 1.0561022 31.625425 1.6555454 0.7926142 2.4936987 0 -8031.6376 0.09840856 -8030.8341 0.2279747 -8029.9821 0.35899349 -8031.0554 0.48537027 -8031.3404 0.63530421 -8030.4688 0.80468476 -8031.0867 1 -8030.7747
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 … RDN PEN
1000 34.933207 22.464671 1.3598061e-06 1.0561022 31.625425 1.6555454 0.7926142 2.4936987 0 -8031.6376 0.09840856 -8030.8341 0.2279747 -8029.9821 0.35899349 -8031.0554 0.48537027 -8031.3404 0.63530421 -8030.4688 0.80468476 -8031.0867 1 -8030.7747
1100 33.387571 21.469324 1.140428e-06 0.95250774 30.262388 1.5624589 0.72045845 2.5322282 0 -8031.6376 0.098888836 -8030.9036 0.22861048 -8030.0752 0.3569112 -8031.089 0.48184139 -8031.361 0.63391425 -8030.5005 0.80659317 -8031.1479 1 -8030.7956
1200 21.800221 13.909067 9.6681923e-07 0.86008815 5.0009307 1.3906119 0.56587337 2.5697284 0 -8031.6376 0.097736403 -8031.0155 0.23565989 -8030.247 0.35828514 -8031.1544 0.48154064 -8031.3596 0.63509442 -8030.5306 0.80947309 -8031.1898 1 -8030.8129
1300 38.200759 25.695728 8.2832458e-07 0.77904269 8.3087011 1.3968374 0.58631113 2.6058555 0 -8031.6376 0.1016031 -8030.5131 0.24483723 -8030.2408 0.35935411 -8031.141 0.48316499 -8031.3511 0.63770522 -8030.5604 0.8127431 -8031.2194 1 -8030.8271
1400 44.457649 28.893037 7.1774092e-07 0.70886989 28.915675 1.5692726 0.77035941 2.6173932 0 -8031.6376 0.097902482 -8030.9268 0.23782747 -8030.0683 0.358556 -8031.1968 0.48157569 -8031.3422 0.63782743 -8030.5897 0.81441334 -8031.2407 1 -8030.8387
1500 29.316519 18.610594 6.2729941e-07 0.64736962 29.316525 1.593351 0.8040788 2.6421255 0 -8031.6376 0.099664512 -8030.9912 0.23481281 -8030.0443 0.36140438 -8031.2453 0.4838455 -8031.3268 0.64033818 -8030.6182 0.81703014 -8031.2567 1 -8030.8483
1600 27.79216 17.962233 5.5166965e-07 0.59282994 27.792966 1.4736433 0.69249488 2.6707782 0 -8031.6376 0.10025673 -8031.0299 0.23402854 -8030.164 0.36485285 -8031.2423 0.48753418 -8031.2955 0.64370107 -8030.6455 0.81983323 -8031.2689 1 -8030.8565
1700 60.680698 38.670621 4.8852919e-07 0.54500135 29.343659 1.5486392 0.77428138 2.6884176 0 -8031.6376 0.099596378 -8030.8141 0.22835755 -8030.089 0.36571723 -8031.2722 0.48967718 -8031.2766 0.64583218 -8030.6704 0.82177777 -8031.2783 1 -8030.8633
1800 37.071817 25.47781 4.3439167e-07 0.50228827 14.540755 1.3183216 0.54976235 2.7253578 0 -8031.6376 0.10348461 -8030.5991 0.2313713 -8030.3193 0.36932779 -8031.2662 0.4956061 -8031.2472 0.65064542 -8030.6926 0.82488107 -8031.2859 1 -8030.8691
1900 60.246357 40.417921 3.879692e-07 0.46440597 39.87893 1.3723267 0.60869898 2.7377796 0 -8031.6376 0.098874527 -8030.8247 0.22766061 -8030.2653 0.36634764 -8031.2513 0.49698009 -8031.2154 0.65243056 -8030.7117 0.82629364 -8031.2919 1 -8030.874
2000 22.746581 14.01133 3.4759232e-07 0.43052858 22.743143 1.2764127 0.51702699 2.7699242 0 -8031.6376 0.099263679 -8031.032 0.2278249 -8030.3612 0.36893987 -8031.2575 0.50192351 -8031.1924 0.65679362 -8030.7276 0.82886866 -8031.297 1 -8030.8782
For right estimation of activation energy barrier, which potential energy should be plotted. As of now, I am plotting potential energy values after first relaxation (1000 steps). What about potential energy values after climbing imagining scheme?
Please which energy values need to be plotted.