Charmm 5.04 (Windows)


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[B^S] sTrey
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Message 2024 - Posted 10 Jan 2007 10:03:42 UTC
Last modified: 10 Jan 2007 10:05:07 UTC

Just finished my first 5.04 wu. Yes it took about half the time as before on my HT P4, and also claimed half the credit it used to claim. I assume this is what was expected. Nice optimization. Looking forward to when server-assigned credit can happen.

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Message 2027 - Posted 10 Jan 2007 12:16:05 UTC
Last modified: 10 Jan 2007 12:58:39 UTC

I'll second that. My Pentium 4/550 with HT (Windows XP) used to take about 10 hours per work unit. I have just finished a work unit with the new app and it only took 4.5 hours. That's actually slightly quicker than it does them under Ubuntu Linux.

Here's some figures of the PC's I have run Docking on:

Athlon XP 3000+ (at 2.34 GHz) - tried with 3 operating systems:


  • with Linux, Charmm 5.02: 13,969s (average of 4 WU)
  • with Win2K, Charmm 5.03: 23,315s (average of 5 WU)
  • with WinXP, Charmm 5.04: 9,904s (one WU)


2.4 GHz Pentium 4:


  • with WinXP, Charmm 5.03: 38,365s (average of 5 WU)
  • Witn WinXP, Charmm 5.04: 15,138s est. (90.1% complete at 13.639s)


2.6 GHz Athlon 64 3700+:


  • with WinXP x64, Charmm 5.03: 18,319s (average of 9 WU)
  • with WinXP x64, Charmm 5.04: 7,459s (one WU completed)


2.8 GHz Mobile Pentium 4:


  • with WinXP, Charmm 5.03: 24,470s (average of 8 WU)
  • with WinXP, Charmm 5.04: 11,040s (one WU completed)


3.4GHz Pentium 4 with HT:


  • with Win2003, Charmm 5.03: 34,296s (average of 10 WU)
  • with Linux, Charmm 5.02: 16,051s (average of 4 WU)
  • with WinXP, Charmm 5.04: 16,024s (one WU completed)


That's an impressive change from 5.03 to 5.04

Of course the credits are lower - that's normal behaviour as there's no fixed credits (yet)
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Message 2033 - Posted 10 Jan 2007 17:52:48 UTC

I've just attached my Pentium D (WinXP) to some Docking wu's and will post back when the results come in...

;-)
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Message 2036 - Posted 10 Jan 2007 21:15:20 UTC
Last modified: 10 Jan 2007 21:15:55 UTC

Windows XP SP2 Athlon 64 X2 4600+

Charmm 5.03 (average 5 WUs):
21,024.46 seconds

Charmm 5.04 (1 WU):
8,280.39

That looks like a huge improvement! Congrats to the Docking team!

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Message 2043 - Posted 11 Jan 2007 6:07:37 UTC

First two 5.04 wu's are finished now...

Time went from approx 27,800.00 sec to 13,500.00 sec.
Job well done..!!


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Message 2044 - Posted 11 Jan 2007 9:16:12 UTC
Last modified: 11 Jan 2007 9:18:18 UTC

For the records: charmm 5.04 gives invalid results when validated against the previous 5.03 version.

Here are two workunits which my Athlon XP picked up with the new version 5.04 while the other two results of the quorum have already been finished with 5.03:

Workunit ID 17792
Workunit ID 19179

Both workunit id's here are < 19724, so they don't matter for the HR tests, I guess.

If 5.03 and 5.04 are always invalid when validated against each other, we should see some more invalid results soon, given the large number of pendings and unsent results.

Regards

Alex

My results during the HR tests
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Message 2049 - Posted 11 Jan 2007 18:15:32 UTC - in response to Message ID 2044 .

Hmmm, I wonder if that is a bug/feature in BOINC; my understanding was that the results in a workunit will always be crunched with the same app version. I guess that was an invalid assumption.

Thx, Andre

For the records: charmm 5.04 gives invalid results when validated against the previous 5.03 version.

Here are two workunits which my Athlon XP picked up with the new version 5.04 while the other two results of the quorum have already been finished with 5.03:

Workunit ID 17792
Workunit ID 19179

Both workunit id's here are < 19724, so they don't matter for the HR tests, I guess.

If 5.03 and 5.04 are always invalid when validated against each other, we should see some more invalid results soon, given the large number of pendings and unsent results.

Regards

Alex

My results during the HR tests


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Message 2053 - Posted 11 Jan 2007 19:16:45 UTC

Now I am thinking if the credit per hour between windows and linux is still much higher for windows that for linux. Will look into that and if anyone can provide us with some analysis for their computers it will very appreciated.

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Message 2055 - Posted 11 Jan 2007 20:20:47 UTC - in response to Message ID 2053 .

Now I am thinking if the credit per hour between windows and linux is still much higher for windows that for linux. Will look into that and if anyone can provide us with some analysis for their computers it will very appreciated.


I think it also depends on the manager used at this moment...

Two of my hosts:

Linux - claim - grant
13,581.94 - 32.07 - 32.27
(BOINC 5.8.1)
Athlon Xp

Windows - claim - grant
13,658.52 - 30.36 - pending
Pentium D
(BOINC 5.4.11)

As you can see my linux box is claiming a bit higher p/sec at this moment.

;-)


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Message 2076 - Posted 13 Jan 2007 12:28:00 UTC

I have also the issue with 5.04 flagged invalid when running against 5.03 in this wu for example.

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Message 2078 - Posted 13 Jan 2007 15:05:58 UTC

Wow ! Impressive performance. On my AMD K7/800 from about 19 to 20 hours, now about 8 to 9 hours with 5.04.

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Message 2082 - Posted 13 Jan 2007 20:58:55 UTC
Last modified: 13 Jan 2007 21:17:10 UTC

Yes, impressive

Barton 3200+ - Win2k
my last wu with the 5.03
23,245.17 sec

credit claimed : 81.98
pending

my first wu with the 5.04
10,047.28 sec

- 56 %
Excellent !

credit claimed : 35.53
credit granted : 34.08

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Message 2083 - Posted 13 Jan 2007 23:44:56 UTC

> Yes a great improvement

Intel P4 2.53 @2.75GHz
Was 8 hours 52 minutes (31,940 sec) under 5.03
Now 3 hours 21 minutes (12,045 sec) under 5.04

AMD 4800+ (standard core 2.4GHz)
Was 5 hours 52 minutes (21,000 sec) under 5.03
Now 2 hours 22 minutes (8,515 sec) under 5.04

The AMD 4800+ under Windows is now faster than my AMD Opteron 285 (core 2.6GHz) under Linux which takes 2 hours 24 minutes, my Opteron 275 (2.2GHz core) on Linux takes 2 hours 50 minutes.

Now that's optimised, great work Docking team (time for the us Linux people to start looking for something else to crow about now as we are no longer the fastest, it's no problem to find something to complain about).


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Message 2084 - Posted 14 Jan 2007 1:17:15 UTC - in response to Message ID 2083 .
Last modified: 14 Jan 2007 1:27:04 UTC

> Yes a great improvement

Intel P4 2.53 @2.75GHz
Was 8 hours 52 minutes (31,940 sec) under 5.03
Now 3 hours 21 minutes (12,045 sec) under 5.04

AMD 4800+ (standard core 2.4GHz)
Was 5 hours 52 minutes (21,000 sec) under 5.03
Now 2 hours 22 minutes (8,515 sec) under 5.04

The AMD 4800+ under Windows is now faster than my AMD Opteron 285 (core 2.6GHz) under Linux which takes 2 hours 24 minutes, my Opteron 275 (2.2GHz core) on Linux takes 2 hours 50 minutes.

Now that's optimised, great work Docking team (time for the us Linux people to start looking for something else to crow about now as we are no longer the fastest, it's no problem to find something to complain about).


> Keep smiling, it makes people wonder what you have been up to.


Memo asked about credit with Windows old app and new app against Linux

P4 2.53 @2.75 with Windows v5.03
cr/h average 8.20 in December

cr/h average 9.19 (4 WU's) Docking v5.04

4800+ with Windows v5.03
cr/h average 13.83 during December/early January

cr/h average 15.08 (3 WU's) with Docking v5.04

Opteron 275 on Linux
cr/h average 9.84

Opteron 285 on Linux
cr/h average 11.38

>> Andre, Memo and Docking team,
> There is definately a problem with the 5.04 app getting lumped together with 5.03 and then not being validated even though successful (it qualifies to give the other two 5.03 WU's their credit even though the 5.04 gets nothing).
I suppose this will go away as the 5.03 WU's get done but it will be a problem every time you do an application update.
See this result
http://docking.utep.edu/result.php?resultid=75000

Thanks and keep up the good work.
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Message 2085 - Posted 14 Jan 2007 4:42:52 UTC
Last modified: 14 Jan 2007 4:43:26 UTC

My host has a trouble. One of the tasks which should have been crunched on Charmm 5.03 was distributed on my host, whose Charmm had been already upgraded to 5.04.

For example, this workunit: http://docking.utep.edu/workunit.php?wuid=19177
You'll notice that one task, which had been distributed to a host, whose ID is 83, wasn't returnted to the server, and then a new task was distributed to a host of mine, whose ID is 1028.

Is the server correctly distributing tasks, concerning the difference of Charmm's version of each host?

Also I suspect the invalidity is due to incorrect HR configuration, but I'm not sure.

thanks,
suguruhirahara
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Message 2086 - Posted 14 Jan 2007 16:01:47 UTC - in response to Message ID 2085 .

Suguru,

Already discussed below: http://docking.utep.edu/forum_thread.php?id=156&nowrap=true#2049 . This is either a bug or a feature in boinc I suspect. I've asked David Anderson about it, but no answer yet as of this morning.

Thanks
Andre

My host has a trouble. One of the tasks which should have been crunched on Charmm 5.03 was distributed on my host, whose Charmm had been already upgraded to 5.04.

For example, this workunit: http://docking.utep.edu/workunit.php?wuid=19177
You'll notice that one task, which had been distributed to a host, whose ID is 83, wasn't returnted to the server, and then a new task was distributed to a host of mine, whose ID is 1028.

Is the server correctly distributing tasks, concerning the difference of Charmm's version of each host?

Also I suspect the invalidity is due to incorrect HR configuration, but I'm not sure.

thanks,
suguruhirahara


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Message 2091 - Posted 14 Jan 2007 19:26:51 UTC

Have done 2 wu's with the 5.04 app, running Boinc manager 5.8.2 and Win Vista.

Running time has decreased from approx. 29,500.00 (5.03) to approx. 16,300.00

;-)

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Message 2093 - Posted 14 Jan 2007 20:20:35 UTC - in response to Message ID 2086 .
Last modified: 14 Jan 2007 20:20:51 UTC

Here is David's answer. It seems to be normal behavior of BOINC. We will try to think up a possible solution for this.

Andre


That's the normal behavior; it doesn't work well in this case.
A couple of workarounds:

1) Make a new application for each version
(a bit of a pain because you have to run a separate
validator and assimilator during the transition).

2) Modify your validator so that if two results are
from different versions, it doesn't compare them, just
picks one of them as canonical.

If anyone can think of a good solution
(preferably without database mods) let me know.

-- David


Suguru,

Already discussed below: http://docking.utep.edu/forum_thread.php?id=156&nowrap=true#2049 . This is either a bug or a feature in boinc I suspect. I've asked David Anderson about it, but no answer yet as of this morning.

Thanks
Andre

My host has a trouble. One of the tasks which should have been crunched on Charmm 5.03 was distributed on my host, whose Charmm had been already upgraded to 5.04.

For example, this workunit: http://docking.utep.edu/workunit.php?wuid=19177
You'll notice that one task, which had been distributed to a host, whose ID is 83, wasn't returnted to the server, and then a new task was distributed to a host of mine, whose ID is 1028.

Is the server correctly distributing tasks, concerning the difference of Charmm's version of each host?

Also I suspect the invalidity is due to incorrect HR configuration, but I'm not sure.

thanks,
suguruhirahara



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Message 2094 - Posted 14 Jan 2007 22:45:30 UTC

Concerning the invalid results with charmm 5.04 validated against 5.03 I would like to thank all fellow crunchers who have finished their results and have not aborted them. Examples:

workunit id 19467
workunit id 19769
workunit id 19770
workunit id 19772

Since I had some invalids myself, I do appreciate your help. Thank you!

So if you think about aborting workunits after you've read the news on the frontpage, please think twice and don't forget those poor fellows with 5.03 results still pending.

Regards

Alex

My results during the HR tests

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Message 2101 - Posted 15 Jan 2007 10:26:37 UTC - in response to Message ID 2093 .

Here is David's answer. It seems to be normal behavior of BOINC. We will try to think up a possible solution for this.

Andre


That's the normal behavior; it doesn't work well in this case.
A couple of workarounds:

1) Make a new application for each version
(a bit of a pain because you have to run a separate
validator and assimilator during the transition).

2) Modify your validator so that if two results are
from different versions, it doesn't compare them, just
picks one of them as canonical.

If anyone can think of a good solution
(preferably without database mods) let me know.

-- David




This explains why SIMAP used to turn off bit-wise validation when they changed app versions. They used to announce that bit-wise validation would be turned off for a certain period, and all crunchers had to complete any "old app" wu's within that period otherwise you wouldn't get credit.

I guess the projects that don't have to do this have written their own validator.


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Message 2106 - Posted 15 Jan 2007 16:50:20 UTC - in response to Message ID 2101 .


This explains why SIMAP used to turn off bit-wise validation when they changed app versions. They used to announce that bit-wise validation would be turned off for a certain period, and all crunchers had to complete any "old app" wu's within that period otherwise you wouldn't get credit.

I guess the projects that don't have to do this have written their own validator.


Will discuss this with the team this week. We will probably have to go the same route (although not for this latest app change, that's too late now). At least we found out about this issue and can do something about it next time :-)

Andre

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Message 2249 - Posted 20 Jan 2007 5:55:52 UTC

I haven't finished my first 5.04 WU yet, but it does seem significantly faster than 5.03.

Now to my questions. Should it be checkpointing so frequently?


1/20/2007 12:38:02 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:03 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:08 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:11 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:14 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:16 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:20 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:22 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:24 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:27 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:29 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:33 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed


My write to disk interval is 60 seconds. Running 5.8.3 on Windows XP Pro. It's a P4 2.8 (no HT) with 512 MB of RAM. This host.
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Message 2253 - Posted 20 Jan 2007 11:11:36 UTC - in response to Message ID 2249 .

Now to my questions. Should it be checkpointing so frequently?


1/20/2007 12:38:02 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:03 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
1/20/2007 12:38:08 AM|Docking@Home|[task_debug] result 1tng_mod0001_22706_487147_2 checkpointed
..... more of these snipped by David

My write to disk interval is 60 seconds. Running 5.8.3 on Windows XP Pro. It's a P4 2.8 (no HT) with 512 MB of RAM. This host.


Hello,

At one point, Andre said that the application was ignoring the disk interval and checkpointing very frequently while they debug the Charmm application. It looks like that's still the case, even with version 5.04.

-- David



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Message 2269 - Posted 20 Jan 2007 16:19:22 UTC - in response to Message ID 2253 .

David, that is correct. 5.4 for just for the speed optimization. Probably the next version will do something about the checkpointing interval (Richard is working on this). We still needs lots of debug info though, so the charmm logfile will probably be written to much more often. But that will only be for the alpha test phase.

Thanks
Andre

Hello,

At one point, Andre said that the application was ignoring the disk interval and checkpointing very frequently while they debug the Charmm application. It looks like that's still the case, even with version 5.04.

-- David


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Message 2273 - Posted 20 Jan 2007 17:32:25 UTC - in response to Message ID 2269 .

David, that is correct. 5.4 for just for the speed optimization. Probably the next version will do something about the checkpointing interval (Richard is working on this). We still needs lots of debug info though, so the charmm logfile will probably be written to much more often. But that will only be for the alpha test phase.

Thanks
Andre



Thanks Andre. Now I remember reading that. That'll teach me to post in the middle of the night....

Message boards : Number crunching : Charmm 5.04 (Windows)

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    array(1) {
      [0]=>
      &string(13) "views=views+1"
    }
  }
}
query: update docking.thread set views=views+1 where id=156