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Need GROMACS help

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goatzool

Member
Joined
Jun 15, 2002
Location
Santa Barbara CA
Hi, I need a hand.
I have a p4 2.5 running stable at 2.88 under Windows XP Home. I started folding a week ago. It has given me an excuse to upgrade my cooling system. I can now stay at 33 C indefinitely. But that's not my issue.

I read about GROMACS and added the string to my shortcut, -advmethods, to try and use it instead of TINKER. But after finishing the 100 frames of my last assignment, it is again using TINKER. There is nothing in the console messages that would reflect that I askd for a GROMACS assignment. What should I do?

Thanks.
 

NASsoccer

On a string I was held Senior
Joined
Jul 11, 2001
Location
i live
hmm it is possible for it to switch back if a unit is not available or the assignment server is told to distribute load to other servers because the Gro server was either down overloaded. if that is not the case then have you shut the client down between units? if so did you make sure to start it the same way?

FOLD ON
NAS
 
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goatzool

Member
Joined
Jun 15, 2002
Location
Santa Barbara CA
Thanks for responding. No, I didn't shut it down between projects, but I did shut it down after reconfiguring the console start commend last night. After I restarted it, it went from about its 60th frame to its 100th frame by this morning then went and got another assignment.

I thought once I put the -advmethods into the shortcut it would always get a GROMAC assignment, but as you say, maybe that server is down or busy. I'll keep trying/watching. I just thought I'd see a message on the console acknowledging that I was asking for a GROMAC assignment.

Goatzool
 

muddocktor

Retired
Joined
Nov 1, 2001
Location
New Iberia, LA
Server 117(the gromacs server) was down from around 11:00AM CST to around 6:00 PM CST today. If you tried to turn in work and get a new WU from that server during that time, the assignment server probably switched you over to a working server for your assignment.
 
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goatzool

Member
Joined
Jun 15, 2002
Location
Santa Barbara CA
OK, Thanks. Yes, it was around 3 pacific time that I got a new WU. I'll see what happens when I finish this one. I'm taking a break from folding to test a new PSU for 24 hours w/ prime95. Out of curiosity, do the folding programs have error checking capabilities? If you know? Such that if prime 95 shows calculation errors, those errors might affect the folding results?
 

Arkaine23

Captain Random Senior Evil
Joined
Nov 8, 2001
Folding

They do check for errors, and gromacs will disable advanced optimizations (SSE, 3dNow!) if it detects instability. They just don't show you errors like prime95 does. Gromacs is pretty good for stability testing. I had to back my overclock down a tad because it showed some instability that the tinker core did not.
 
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goatzool

Member
Joined
Jun 15, 2002
Location
Santa Barbara CA
If I understand you correctly, GROMACS will not tell you when it has detected instability, but will revert to using TINKER if it does. But how can you know whether GROMACS has run or tried to run in the first place?? I don't see any indication on the console that my -advmethods command registered anywhere.

It's possible I was relegated to TINKER because of instability, but I was running at an o/c that passed prime95. And, interestingly, the new power supply I installed yesterday (an Antec True 430 instead of a "King Win" 290) seems to allow me to rune prime95 stable at a signifi cantly higher fsb (120 instead of 115).

I am doing a WU right now that has 200 frames, and I will be watching to see what happens when I finish. I'd like to be using GROMACS if it's more efficient, and would tune my o/c down to meet its stability requirements.
 

Arkaine23

Captain Random Senior Evil
Joined
Nov 8, 2001
gromacs

It only gave you a tinker WU because the gromacs server was down at the time. There is only one server accepting and dishing out gromacs wu's to my knowledge, and it can get pretty busy.

When there is instability, the gromacs core disables SSE and 3dnow! and makes the gromacs WU's go much slower (it doesn't switch to the tinker core). Using the -forceasm command flag will make the client turn those optimizations back on, if they've been disabled when you restart the client. You should add the -forceasm flag after and in addition to the -advmethods flag.

When you finish the WU you're working on now, you should get a gromacs WU regardless, assuming server #117 is up at the time. Just keep an eye on the log file or on your frame times so you can be sure that SSE/3dnow! don't get disabled. If you're good and stable, then it won't happen.
 

Edward2

Member
Joined
Apr 22, 2002
Location
[email protected] in Ball Ground, GA
As Arkaine said, the gromacs core disables SSE when there is instability. It does not stop and run the tinker core. I had to back down the o/c on one of my rigs due to gromacs instability. In the Folding LOG file, it showed that the folding client had shutdown and restarted with the advanced optimizations turned off.
 
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goatzool

Member
Joined
Jun 15, 2002
Location
Santa Barbara CA
Okay, Thanks to both of you. I'll add the -forceasm flag and look carefully at the console messages to see what's what the next time I pick up a WU.