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Commit 9fc1ec8d authored by sjplimp's avatar sjplimp
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14614 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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examples/neb/log.neb.hop1.1Feb14.linux.4 deleted 100644 → 0
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− 10
View file @ 2ed18613
LAMMPS (1 Feb 2014)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 4394.415 2794.6751 0.41279209 4.8987813 4588.501 0.43598632 0.42993506 1.8911387 0 -3.053578 0.33333333 -2.6175917 0.66666667 -2.7448543 1 -3.0475267
100 0.12010575 0.088127762 0.064276554 0.094661883 0.20236294 0.007087892 0.002266113 2.3031028 0 -3.0535897 0.31865586 -3.0473542 0.63955795 -3.0465019 1 -3.048768
128 0.095281121 0.071078266 0.057687219 0.073871056 0.21277196 0.0070816181 0.0022610401 2.3073292 0 -3.0535911 0.31919352 -3.0473504 0.64407221 -3.0465095 1 -3.0487705
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
128 0.21277196 0.18384896 0.057687219 0.073871056 0.21277196 0.0070816181 0.0022610401 2.3073292 0 -3.0535911 0.31919352 -3.0473504 0.64407221 -3.0465095 1 -3.0487705
218 0.098467802 0.080574436 0.040076462 0.045136805 0.098467802 0.0071048579 0.0022855225 2.313949 0 -3.0535941 0.31520301 -3.0473978 0.61524469 -3.0464893 1 -3.0487748
examples/neb/log.neb.hop2.1Feb14.linux.4 deleted 100644 → 0
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View file @ 2ed18613
LAMMPS (1 Feb 2014)
Running on 4 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 14.470556 10.654221 0.40467815 5.0039317 14.654382 0.0018497549 0.00068389874 0.98392852 0 -3.0514828 0.33333333 -3.0496331 0.66666667 -3.049639 1 -3.050317
100 0.25773742 0.10794413 0.058202133 0.1204961 0.63926975 0.0015165823 0.0015141592 1.165543 0 -3.0514885 0.28878467 -3.0503489 0.5971109 -3.049972 1 -3.0514861
200 0.091708973 0.047949395 0.04087138 0.046881211 0.90030228 0.0014426376 0.0014419188 1.1693721 0 -3.0514914 0.30059249 -3.0502986 0.62913825 -3.0500488 1 -3.0514907
300 0.087351776 0.023908733 0.02553215 0.02868203 1.0708021 0.0013861206 0.001385853 1.1702524 0 -3.0514932 0.31570889 -3.0502363 0.648515 -3.0501071 1 -3.0514929
400 0.031869592 0.010230083 0.015693232 0.017403653 1.155339 0.0013557368 0.00135563 1.1705851 0 -3.0514939 0.32460841 -3.0502022 0.65786761 -3.0501382 1 -3.0514938
500 0.10917875 0.024836538 0.010748894 0.01233245 1.1893181 0.0013430399 0.0013429855 1.1707469 0 -3.0514942 0.32832896 -3.0501886 0.66162453 -3.0501511 1 -3.0514941
600 0.012590389 0.0038162493 0.0079914045 0.008914885 1.2058147 0.0013369459 0.0013369129 1.1708664 0 -3.0514942 0.33009568 -3.0501823 0.66339859 -3.0501573 1 -3.0514942
665 0.0094084415 0.0027101492 0.0063303343 0.0070901332 1.2481697 0.001333519 0.0013334962 1.1709213 0 -3.0514943 0.33101225 -3.0501789 0.66432323 -3.0501608 1 -3.0514943
Climbing replica = 3
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
665 1.2481697 1.2178608 0.0063303343 0.0070901332 1.2481697 0.001333519 0.0013334962 1.1709213 0 -3.0514943 0.33101225 -3.0501789 0.66432323 -3.0501608 1 -3.0514943
765 0.35231036 0.10879535 0.0044485485 0.0051013174 0.35231036 0.0016026196 0.0016026062 1.1709914 0 -3.0514943 0.29041219 -3.0503427 0.50280437 -3.0498917 1 -3.0514943
865 0.043455145 0.03906183 0.0034246938 0.0039095702 0.012409052 0.0016020467 0.0016020372 1.1725604 0 -3.0514943 0.26970162 -3.050445 0.50350952 -3.0498923 1 -3.0514943
949 0.0095823197 0.0052451105 0.0018873737 0.0022408434 0.0082719028 0.0016018849 0.0016018802 1.1743779 0 -3.0514943 0.25504606 -3.0505276 0.5048779 -3.0498925 1 -3.0514943
examples/neb/log.neb.sivac.1Feb14.linux.3 deleted 100644 → 0
+ 0
− 13
View file @ 2ed18613
LAMMPS (1 Feb 2014)
Running on 3 partitions of processors
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
0 7.5536378 1.6893472 0.16935037 7.5536378 7.5536378 1.540436 0 1.6222323 0 -2213.3331 0.5 -2212.4078 1 -2211.7927
10 0.27719806 0.040877456 0.049231415 0.27719806 0.18261385 0.51235272 0.497037 1.6796853 0 -2213.3354 0.4899442 -2212.8231 1 -2213.3201
20 0.2711434 0.032502606 0.029647879 0.2711434 0.08873222 0.51042627 0.5082811 1.7276175 0 -2213.3367 0.49395581 -2212.8263 1 -2213.3345
30 0.042752069 0.0054697216 0.022080279 0.042752069 0.04304853 0.51032354 0.50985348 1.7331829 0 -2213.337 0.49678876 -2212.8267 1 -2213.3365
40 0.038871653 0.0031613641 0.015252665 0.038871653 0.027570271 0.51023553 0.51005571 1.7372273 0 -2213.3372 0.49860476 -2212.827 1 -2213.337
50 0.030191914 0.002117896 0.0089992491 0.030191914 0.01616834 0.51015661 0.51009831 1.7402235 0 -2213.3373 0.49951137 -2212.8272 1 -2213.3373
Climbing replica = 2
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
50 0.030191914 0.0034301261 0.0089992491 0.030191914 0.01616834 0.51015661 0.51009831 1.7402235 0 -2213.3373 0.49951137 -2212.8272 1 -2213.3373
60 0.0098471086 0.0013684616 0.0068582214 0.009537211 0.0098471086 0.51013932 0.51011266 1.741105 0 -2213.3373 0.50051546 -2212.8272 1 -2213.3373
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