Perhaps it might be useful to build some sort of automatic queueing
routine into relax, or the full_analysis script directly? It could
first run the local_tm run, then queue up and run the other tensor runs.
Doug
On Oct 24, 2007, at 8:25 AM, Sebastien Morin wrote:
Hi Doug
This extreme looping should be added as an option in the
full_analysis.py script. I'm not sure I would routinely use it as
the computing time must be very long, but it could be useful some
times...
When the threading over multiple CPUs will be implemented, this
option would also certainly be useful...
I would suggest you submit a patch to [EMAIL PROTECTED] to add
this feature as an option the user can activate or not depending on
its needs...
Cheers !
Séb :)
Douglas Kojetin wrote:
I guess I could also mentione that I've 'hacked' the
full_analysis.py script to automatically loop through local_tm,
sphere, prolate, oblate and ellipsoid runs as well. This,
however, produces one extremely large output file, so the
modifications mentioned below would be useful.
Doug
On Oct 22, 2007, at 4:22 PM, Sebastien Morin wrote:
Hi Doug !
Great !
I didn't know about that feature (and some others that "relax -
help" outputs)...
Séb :)
Douglas Kojetin wrote:
Hi Séb,
I've been using the -t flag creating one large log, so I think
this:
For analysis where some kind of looping is done (like here),
the logs could be separated into different steps. For the
full_analysis.py script, logging could be done independantly
for each round and added to the other directories created...
aic/ m0/ m1/ m2/ m3/ m4/ m5/ m6/ m7/ m8/ m9/ opt/ log
and this:
Maybe, also, two versions of the log could created, one
detailed and one only logging main topics so one can easily
follow the processes. This could be interesting for people not
familiar with the details of relax and of the approaches used
for calculation/optimization...
would be extremely useful.
Doug
On Oct 22, 2007, at 4:15 PM, Sebastien Morin wrote:
Hi all !
First of all, I think that the new feature for automatic
looping is quite interesting..!
However, I think that something could be done to make the
analysis easier.
When one starts a relax run, text is sent to the standard
output. I usually redirect this text to a log file so I can
analyze if any trouble arises...
I think that logging should be automatic. This would not mean
that standard output would be suppress, but rather that
standard output would be, also, saved in a text file along with
the results.
For analysis where some kind of looping is done (like here),
the logs could be separated into different steps. For the
full_analysis.py script, logging could be done independantly
for each round and added to the other directories created...
aic/ m0/ m1/ m2/ m3/ m4/ m5/ m6/ m7/ m8/ m9/ opt/ log
You may say that we can manually do that, but when using the
automatic looping options, one would get a huge log...
Maybe, also, two versions of the log could created, one
detailed and one only logging main topics so one can easily
follow the processes. This could be interesting for people not
familiar with the details of relax and of the approaches used
for calculation/optimization...
Let me know what you think of this and also if I'm being clear
or not...
Cheers
Séb :)
--
______________________________________
_______________________________________________
| |
|| Sebastien Morin ||
||| Etudiant au PhD en biochimie |||
|||| Laboratoire de resonance magnetique nucleaire ||||
||||| Dr Stephane Gagne |||||
|||| CREFSIP (Universite Laval, Quebec, CANADA) ||||
||| 1-418-656-2131 #4530 |||
|| ||
|_______________________________________________|
______________________________________
--
______________________________________
_______________________________________________
| |
|| Sebastien Morin ||
||| Etudiant au PhD en biochimie |||
|||| Laboratoire de resonance magnetique nucleaire ||||
||||| Dr Stephane Gagne |||||
|||| CREFSIP (Universite Laval, Quebec, CANADA) ||||
||| 1-418-656-2131 #4530 |||
|| ||
|_______________________________________________|
______________________________________
_______________________________________________
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