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 Original line 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.hop1

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

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

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

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

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

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

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 Original line Diff line number Diff line 
LAMMPS (15 Feb 2016)

LAMMPS (27 Sep 2016)

Running on 4 partitions of processors

Running on 4 partitions of processors

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

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 

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 Original line 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 Original line Diff line number Diff line 
LAMMPS (15 Feb 2016)

LAMMPS (27 Sep 2016)

Running on 4 partitions of processors

Running on 4 partitions of processors

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

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 

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 Original line 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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