[gmx-users] Results from different OS

Taeho Kim taeho.kim at utoronto.ca
Wed Aug 21 17:51:41 CEST 2002

Thank for your email.
Two machines Mac G4-733 and G4-500 created the results. I am not sure of their math libraries. I think different process cause the different results. I was able to compare "demo" on two Mac G4-500 and G4-533. The results (500MHz  vs 533Mhz) are identical.  


-----원본 메시지-----
보낸 사람: David van der Spoel <spoel at xray.bmc.uu.se>
받는 사람: Oliver Beckstein <oliver at bioch.ox.ac.uk>
참조: Taeho Kim <taeho.kim at utoronto.ca>; gmx-users at gromacs.org <gmx-users at gromacs.org>
날짜: 2002년 8월 21일 수요일 오전 5:00
제목: Re: [gmx-users] Results from different OS

>On Wed, 2002-08-21 at 01:00, Oliver Beckstein wrote:
>> Oliver
>>  >  <====  A V E R A G E S  ====>
>> >  <==  ###############  ======>
>> > 
>> >    Energies (kJ/mol)
>> >           Angle    Proper Dih.  Improper Dih.          LJ-14     Coulomb-14
>> > G4-733    2.15026e+02    8.06167e+01    6.81252e+01    9.62579e+01    1.36965e+03
>> > G4-500    2.13609e+02    8.19542e+01    6.89880e+01    1.00765e+02    1.36812e+03
>> >
>The real question should be: are these the same processor types? If they
>are, then the results should be identical. If there is a difference in
>processor, or e.g. in OS libraries (math lib.) then that could also
>cause a difference. 
>Groeten, David.
>Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
>Husargatan 3, Box 576,  75123 Uppsala, Sweden
>phone: 46 18 471 4205 fax: 46 18 511 755
>spoel at xray.bmc.uu.se spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list