GMIN:

is continuous symmetry in master branch? NO!
need
rancoords
gminconv2 to produce pdf
GMIN, OPTIM, PATHSAMPLE, disconnectionDPS

LJ38.NOSYMM with no symmetry
nest  mu/sig of t, Q, V  are          4.41         4.67      1271.16      1287.24    185493.56    187244.72
maria mu/sig of t, Q, V  are          3.11         2.91      1867.81      1713.68    274127.04    250181.42
LJ38.SYMMETRISE with core orbits symmetry
nest  mu/sig of t, Q, V  are          0.49         0.51       142.27       133.41     20655.38     20249.93
maria mu/sig of t, Q, V  are          0.26         0.25       162.88       150.04     22974.75     21769.63
LJ38.CSM  Avnir continuous symmetry measure 
nest  mu/sig of t, Q, V  are          0.19         0.16        34.12        29.38      4369.36      3696.56
maria mu/sig of t, Q, V  are          0.10         0.12        48.65        59.35      6331.20      7855.61
LJ38.GUIDESYM2 
nest  mu/sig of t, Q, V  are          0.06         0.05        10.72        10.48      3117.79      2891.65 C2
maria mu/sig of t, Q, V  are          0.08         0.06        12.21         9.01      3368.37      2320.55 C2
      guidesym_switchpg is the same as guidesym here
LJ38.random random quenches. Infinite T - large fixed step. Could vary fixed step.

LJ75.SYMMETRISE
nest  mu/sig of t, Q, V  are          3.73         4.02       219.01       194.68     35126.38     34051.36
maria mu/sig of t, Q, V  are          3.01         3.93       330.53       368.59     56759.15     72683.26
LJ75.NOSYMM
nest  mu/sig of t, Q, V  are        688.68       811.18     61668.08     72419.49   8230648.23   9664035.14
maria mu/sig of t, Q, V  are        392.58       306.29     57270.00     44916.64   7668519.50   5991734.42 for 10 random
LJ75.GUIDESYM2
nest  mu/sig of t, Q, V  are         14.70        13.24       415.13       340.43     64521.20     57656.18 
maria mu/sig of t, Q, V  are         12.22        10.41       520.99       411.09     84144.20     71775.80
# LJ75.GUIDESYM omit
# nest  mu/sig of t, Q, V  are         21.11        17.63       180.70       135.46     55535.95     46176.62 C5  20 random
# nest  mu/sig of t, Q, V  are         85.73        86.12      2194.41      2166.84    672169.12    680044.48 C2  20 random
# nest  mu/sig of t, Q, V  are         78.86        53.32       190.70       116.92     62549.25     41923.53 D5H 20 random

LJ98.SYMMETRISE
nest  mu/sig of t, Q, V  are         43.69        36.01      1281.92      1063.56    249537.80    205789.48
maria mu/sig of t, Q, V  are         20.06        18.16      1734.15      1575.87    338302.45    305662.01 with nest data file
LJ98.NOSYMM
nest  mu/sig of t, Q, V  are        850.02       769.48     49848.88     44775.65   6701078.10   6014573.17 50 random
maria mu/sig of t, Q, V  are        847.75       952.95     65479.30     71526.66   9557911.40  10396659.43 10 random

LJ150.NOSYMM
pat   mu/sig of t, Q, V  are        134.25       106.50      2535.28      1986.61    540644.80    429146.47  25 random
maria mu/sig of t, Q, V  are        129.26       118.68      4678.70      4322.14   1001736.50    923106.17  10 random
LJ150.SYMMETRISE
pat   mu/sig of t, Q, V  are         33.39        31.91       744.13       667.12    112627.30    108536.52 100 random
maria mu/sig of t, Q, V  are         29.45        31.72      1542.40      1702.02    226409.40    245422.57  10 random

Cu8Ag4Au7 Gupta generalised basin-hopping for biminima
maria mu/sig of t, Q, V  are          2.00         1.53     11344.29      8700.33    318034.81    243611.93

Si8.NOSYMM SW 
maria mu/sig of t, Q, V  are          0.23         0.30        64.29        73.44     31245.97     44789.65

Si65.NOSYMM
Si8.NOSYMM
Si65.GUIDESYM2
Si64.GUIDESYM2
Si63.NOSYMM
Si63.GUIDESYM2

from Shuheng:
For the reference, the MFET values of 63,64,65 are:
63_5hits_guideysm: mu/sig of t, Q, V  are        398.68       469.83     11076.60     13019.32   1098576.20   1288688.38           (pat)
63_5hits_plain:    mu/sig of t, Q, V  are       2163.41      2277.68    106068.80    112082.24   6236168.20   6561758.93    (nest)

64_5hits_guidesym: mu/sig of t, Q, V  are        320.83       434.69      8110.20     11103.35    797594.20   1083469.72              (pat)

65_5hits_guidesym: mu/sig of t, Q, V  are        173.66       140.46      5272.40      4816.90    431222.00    358880.69                 (pat)
65_5hits_plain:    mu/sig of t, Q, V  are       1579.96      1271.87     58979.60     47512.03   4310731.60   3453843.33        (nest)

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OPTIM:

LJ38/perm2   LJ38 C5v to Oh permutationally aligned
LJ38/noperm  C5v to Oh not permutationally aligned
reaction-24/single4 single ts for H transfer reaction in Pt organometallic
reaction-24/test11  three step path for H transfer reaction in Pt organometallic

NOTES NOTES NOTES

web site has
Parameters that produce a connected path from a single DNEB cycle.
Parameters that produce a connected path more efficiently, in six DNEB cycles.
A connected pathway where the two minima are not in the optimal permutational alignment. 56 DNEB cycles are needed and the path has 207 transition states.


Plot EofS and look at the vmd path
Make disconnectivity graphs from the path.info files? Needs PATHSAMPLE then disconnectionDPS.
Could do NGT for MFPT with PATHSAMPLE.
Cv for LJ38 with minimal path. Compare a larger LJ38 database. Could provide the database.

ORCA reaction-24 single4 needs 271 energy+gradient. How long on 5 cores?
cyclohexane boat to chair with ORCA
bulk silicon double-ended search with DFTBP
C60 example for QUIP Carbon GAP 20 potential.
transition state search and pathway for buckminsterfullerene
Example for CASTEP on nest: pentaprismane.
transition state search with path run in subdirectory.
Example for the xtb interface; a double-ended pathway search for the water21 cluster.
NEWCONNECT run with 2 DNEB images.

Ravine example? Cannot use NEB to define paths!

pat:/sharedscratch/wales/Project_CovFusion/internal_minima 1.8 Gb
see also DNEBPATH problem examples. e.g. DNEBexample1 with one initial maximum but 9 ts in reality!
See ~/mysync/optim/newtests/internal_minimum_tests/ for LJ38 and tau examples
See the README file and new examples in the DNEBPATH subdirectory. 

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PATHSAMPLE:

Read in the path.info from perm2. Set up dinfo file.
Set up database expansion runs with SHORTCUT, SHORTCUT BARRIER, CONNECTUNC, UNTRAP etc.
Follow database growth via disconnectivity graph.
Could look at CV and A <-> B rate convergence.
