Commit 1cfa49f0 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15664 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 3486b7d5

examples/neb/README

+1 −0
Original line number Diff line number Diff line
@@ -7,6 +7,7 @@ mpirun -np 3 lmp_g++ -partition 3x1 -in in.neb.sivac 
mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop1

mpirun -np 8 lmp_g++ -partition 4x2 -in in.neb.hop2

mpirun -np 6 lmp_g++ -partition 3x2 -in in.neb.sivac

mpirun -np 9 lmp_g++ -partition 3x3 -in in.neb.sivac



If you uncomment the dump command lines in the input scripts, you can

create dump files to do visualization from via Python tools: (see

examples/neb/log.15Feb16.neb.hop1.g++.4→examples/neb/log.28Sep16.neb.hop1.g++.4

+1 −1
Original line number Diff line number Diff line 
LAMMPS (15 Feb 2016)

LAMMPS (27 Sep 2016)

Running on 4 partitions of processors

Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN

0    4327.2753    2746.3378    0.3387091    5.0075576    4514.5424   0.42933428   0.42323635    1.8941131            0   -3.0535948   0.33333333   -2.6242605   0.66666667   -2.7623811            1   -3.0474969

examples/neb/log.28Sep16.neb.hop1.g++.8

0 → 100644
+10 −0
Original line number Diff line number Diff line 
LAMMPS (27 Sep 2016)

Running on 4 partitions of processors

Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN

0    4327.2753    2746.3378    0.3387091    5.0075576    4514.5424   0.42933428   0.42323635    1.8941131            0   -3.0535948   0.33333333   -2.6242605   0.66666667   -2.7623811            1   -3.0474969 

100   0.10482171  0.085218406  0.014588234  0.066178435   0.19602242 0.0070900401 0.0022691875    2.3031875            0   -3.0535967   0.31839181   -3.0473647     0.639876   -3.0465067            1   -3.0487759 

111  0.096708718  0.078036984  0.013922966  0.054175505   0.20234693 0.0070871172 0.0022668002    2.3052946            0   -3.0535968   0.31853431   -3.0473633   0.64178873   -3.0465096            1   -3.0487764 

Climbing replica = 3

Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN

111   0.20234693   0.17770387  0.013922966  0.054175505   0.20234693 0.0070871172 0.0022668002    2.3052946            0   -3.0535968   0.31853431   -3.0473633   0.64178873   -3.0465096            1   -3.0487764 

178   0.09975409  0.093814031  0.010577358  0.024247224   0.09975409 0.0071042931 0.0022851195     2.312004            0   -3.0535969   0.31607934   -3.0473923     0.618931   -3.0464926            1   -3.0487777

examples/neb/log.15Feb16.neb.hop2.g++.4→examples/neb/log.28Sep16.neb.hop2.g++.4

+1 −1
Original line number Diff line number Diff line 
LAMMPS (15 Feb 2016)

LAMMPS (27 Sep 2016)

Running on 4 partitions of processors

Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN

0    14.104748    10.419633   0.24852044    5.0039071    8.2116049 0.0018276223 0.00064050211   0.98401186            0   -3.0514921   0.33333333   -3.0496673   0.66666667   -3.0496645            1    -3.050305

examples/neb/log.28Sep16.neb.hop2.g++.8

0 → 100644
+18 −0
Original line number Diff line number Diff line 
LAMMPS (27 Sep 2016)

Running on 4 partitions of processors

Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN

0    14.104748    10.419633   0.24852044    5.0039071    8.2116049 0.0018276223 0.00064050211   0.98401186            0   -3.0514921   0.33333333   -3.0496673   0.66666667   -3.0496645            1    -3.050305 

100   0.24646695   0.10792196   0.01781018  0.098854684   0.63725646  0.001516756 0.0015151635     1.165391            0   -3.0514939    0.2890334   -3.0503533   0.59718494   -3.0499771            1   -3.0514923 

200  0.061777741  0.050288749  0.012466513  0.020420207   0.88741041 0.0014465772 0.0014462528    1.1692938            0   -3.0514941   0.29975094   -3.0503052   0.62768286   -3.0500476            1   -3.0514938 

300  0.056346766  0.030000618 0.0093152917  0.013765031    1.0101529 0.0014069751 0.0014068154    1.1699608            0   -3.0514942   0.30992449   -3.0502613   0.64174291   -3.0500873            1   -3.0514941 

400  0.025589489  0.015671005 0.0061287063  0.008588518    1.1136424  0.001370987 0.0013709154    1.1704204            0   -3.0514943   0.32016645   -3.0502198   0.65324019   -3.0501233            1   -3.0514943 

500  0.014778626 0.0092108366 0.0042668521 0.0059963914    1.1636579 0.0013527466 0.0013527072    1.1706283            0   -3.0514944   0.32550275   -3.0501993   0.65875414   -3.0501416            1   -3.0514943 

600   0.08786211  0.020876327 0.0031421548 0.0051657363    1.1898894 0.0013430848 0.0013430599    1.1707681            0   -3.0514944   0.32831927   -3.0501889   0.66160681   -3.0501513            1   -3.0514944 

633 0.0098132678 0.0055392541 0.0030063464 0.0043091323    1.1924486 0.0013420127 0.0013419893    1.1707818            0   -3.0514944   0.32862625   -3.0501878   0.66191769   -3.0501524            1   -3.0514944 

Climbing replica = 3

Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN

633    1.1924486    1.1648685 0.0030063464 0.0043091323    1.1924486 0.0013420127 0.0013419893    1.1707818            0   -3.0514944   0.32862625   -3.0501878   0.66191769   -3.0501524            1   -3.0514944 

733  0.095331134  0.089136608 0.0021551441 0.0031844438  0.043042998 0.0016022317 0.0016022168     1.170789            0   -3.0514944   0.29157063   -3.0503375   0.50358402   -3.0498922            1   -3.0514944 

833   0.10539135  0.030724373 0.0013749699  0.002221013   0.10539135 0.0016019798  0.001601971    1.1732118            0   -3.0514944   0.26249002   -3.0504848   0.50415223   -3.0498924            1   -3.0514944 

933   0.01883894  0.011496399 0.0011058925 0.0018178041  0.014621806 0.0016018934 0.0016018865     1.173866            0   -3.0514944   0.25788763   -3.0505113   0.50466375   -3.0498925            1   -3.0514944 

996 0.0082457876 0.0036336551 0.00077325986 0.0013910671 0.0068823708 0.0016018293 0.0016018244     1.174511            0   -3.0514944    0.2544553   -3.0505324   0.50520462   -3.0498926            1   -3.0514944

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