Commit 9fc1ec8d authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14614 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 2ed18613

examples/neb/log.neb.hop1.1Feb14.linux.4

deleted100644 → 0
+0 −10
Original line number Diff line number Diff line 
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

deleted100644 → 0
+0 −17
Original line number Diff line number Diff line 
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

deleted100644 → 0
+0 −13
Original line number Diff line number Diff line 
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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