Thierry,
I ran both versions on the same input file and numerical results are
essentially the same. After 10 cycles of refinement the r.m.s.d.
between two models produced with different versions is <0.0004A.
Basically, about 5% of coordinates differ in the last digit (i.e. by
0.001A). Frankly, I expected results to be exactly identical, but the
difference is too small to be of concern, imho.
Cheers,
Ed.
On 03/04/2013 10:19 AM, Fischmann, Thierry wrote:
Ed,
Are the numerical results the same ? Not likely that there is a problem. But if
you haven't done it already it is worth checking by running the tests provided
with the suite. Aggressive optimization can be a source of bugs.
Best regards
Thierry
-----Original Message-----
From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Ed
Pozharski
Sent: Monday, March 04, 2013 8:55 AM
To: CCP4BB@JISCMAIL.AC.UK
Subject: Re: [ccp4bb] compiling refmac5 on Ubuntu 12.04
On Mon, 2013-03-04 at 11:37 +0000, Marcin Wojdyr wrote:
Running times were, correspondingly, 32.2s, 35.1s and 18.7s.
Numbers are almost too impressive to believe :)
How does it compare with ifort (which I thought should be the fastest
option on intel processors and thus unavailable (not free) for most DIY
compilation given licensing issues)?
--
Oh, suddenly throwing a giraffe into a volcano to make water is crazy?
Julian, King of Lemurs
