Hi !
For my model-free analysis, it finally converged.
However, when I first tried the final optimization, it didn't work
because of bug 7616 (I think)... I'm about to try that final
optimization again since I had to work on other things for the last few
weeks...
In summary, it took, for my 271 residue (220 residues with data at three
fields) :
1. local_tm : 15 hours on a Intel Pentium 4 CPU 3.20GHz (2MB L3cache)
2. sphere : 153h (~6 days) before convergence on a Intel Pentium 4 CPU
3.20GHz (2MB L3cache)
3. prolate : 244h (~10 days) before convergence on a Intel Xeon CPU 2.80GHz
4. oblate : 234h (~10 days) before convergence on a Intel Xeon CPU 2.80GHz
5. ellipsoid : 215h (~9 days) before convergence on a Intel Pentium 4
CPU 3.20GHz
Total (without the final optimization) with 4 CPU : ~10 days which is
better than I thought... (In fact, it converged before I noticed since I
wasn't looking at the results so much because I had several projects at
the same time).
Please see the file readme.txt to get detailed info about the CPUs and
also detailed times for the different optimization steps. As I told, it
converged before I stopped doing iterations and I made a lot of runs for
nothing especially for the sphere and ellipsoid diffusion tensors...
So, a question here, is looking at X2 convergence enough to say an
optimization converged or must I look at detailed individual parameters ?
Thanks !
Séb :)
Voici les fichiers input :
==========================
500_NOE.in.min
500_R1.in.min
500_R2.in.min
600_NOE.in.min
600_R1.in.min
600_R2.in.min
800_NOE.in.min
800_R1.in.min
800_R2.in.min
PSE-4_start22_rotate-pdbinertia_axial-600.pdb
Computers
===================
Pelican : 1 CPU -> Intel Pentium 4 CPU 3.20GHz
L1 data cache : 8KB
L2 unified cache : 512KB
L3 unified cache : 2MB
Pigeon : 1 CPU -> Intel Pentium 4 CPU 3.20GHz
L1 data cache : 8KB
L2 unified cache : 512KB
Hibou : 2 CPU -> Intel Xeon CPU 2.80GHz
L1 data cache : 8KB
L2 unified cache : 512KB
Modèle Round Machine Durée X2
Convergence ?
============ ===== ============= ======= ============= =============
local_tm --- Pelican 15h00
-----------------------------------------------
sphere MII init Pelican 0h10
1 Pelican 42h00 7718.74681973
2 Pelican 23h00 7533.93421105
3 Pelican 18h00 7512.54761496
4 Pelican 31h00 7514.7552298
5 Pelican 19h00 7515.04861607
6 Pelican 7h00 7525.64668195
7 Pelican 13h00 7516.27057309
8 Pelican 3h00 7516.27057309 Convergence
9 Pelican 3h00 7516.27057309 Convergence-2
10 Pelican 3h00 7516.27057309 Convergence-3
11 Pelican 3h00 7516.27057309 Convergence-4
12 Pelican 5h00 7516.27057309 Convergence-5
13 Pelican 3h00 7516.27057309 Convergence-6
14 Pelican 3h00 7516.27057309 Convergence-7
15 Pelican 3h00 7516.27057309 Convergence-8
16 Pelican 3h00 7516.27057309 Convergence-9
17 Pelican 5h00 7516.27057309 Convergence-10
18 Pelican 3h00 7516.27057309 Convergence-11
19 Pelican 3h00 7516.27057309 Convergence-12
20 Pelican 4h00 7516.27057309 Convergence-13
21 Pelican 4h00 7516.27057309 Convergence-14
prolate MIII init Hibou 0h20
1 Hibou 75h00 7337.50825218
2 Hibou 44h00 7116.88659287
3 Hibou 32h00 7102.52111138
4 Hibou 23h00 7081.39916081
5 Hibou 17h00 7084.09742106
6 Hibou 16h00 7089.93520425
7 Hibou 22h00 7088.84030659
8 Hibou 15h00 7086.72261677
9 Hibou 5h00 7086.72261677 Convergence
10 Hibou 3h00 7086.72261677 Convergence-2
11 Hibou 4h00 7086.72261677 Convergence-3
oblate MIV init Hibou 0h20
1 Hibou 75h00 7612.76117331
2 Hibou 44h00 7374.16115094
3 Hibou 23h00 7351.41096494
4 Hibou 40h00 7313.90788663
5 Hibou 19h00 7311.26394344
6 Hibou 12h00 7312.89980682
7 Hibou 21h00 7310.50446393
8 Hibou 6h00 7310.50446393 Convergence
9 Hibou 5h00 7310.50446393 Convergence-2
10 Hibou 5h00 7310.50446393 Convergence-3
ellipsoid MV init Pigeon 1h00
1 Pigeon 75h00 7318.54929865
2 Pigeon 31h00 7062.93677664
3 Pigeon 20h00 7044.01927992
4 Pigeon 21h00 7030.85159805
5 Pigeon 9h00 7027.99439236
6 Pigeon 18h00 7029.89513108
7 Pigeon 14h00 7027.60385085
8 Pigeon 14h00 7026.60491212
9 Pigeon 12h00 7022.72611396
10 Pigeon 4h00 7022.72611396 Convergence
11 Pigeon 4h00 7022.72611396 Convergence-2
12 Pigeon 4h00 7022.72611396 Convergence-3
13 Pigeon 4h00 7022.72611396 Convergence-4
14 Pigeon 4h00 7022.72611396 Convergence-5
15 Pigeon 5h00 7022.72611396 Convergence-6
16 Pigeon 4h00 7022.72611396 Convergence-7
17 Pigeon 4h00 7022.72611396 Convergence-8
-----------------------------------------------
final init Pelican short Failed because of bug 7616...
Re: full_analysis.py