[gmx-users] x86 SSE

[David van der Spoel]

On Fri, 26 Dec 2003, Osmany Guirola Cruz wrote:

>I COMPILE BOTH (FFT AND GGROMACS) WHITH DOUBLE PRECISION
>AN MY CLUSTER IS DUAL PIII

Ok, but you could still have different libraries installed, can you try 
with 
ldd `which mdrun`

to see which libraries are used?




>KA
>
>-----Original Message-----
>From: David van der Spoel [mailto:spoel at xray.bmc.uu.se] 
>Sent: Friday, December 26, 2003 2:23 PM
>To: gmx-users at gromacs.org
>Subject: RE: [gmx-users] x86 SSE
>
>
>On Fri, 26 Dec 2003, Osmany Guirola Cruz wrote:
>
>>Sorry.. these problem exists on single CPU and multiple CPUs
>>These problem exist when I use PME.... When I use cutt-off the
>>simulation runs whitout problem
>
>what CPU is this?
>
>could be trouble with fft libraries. some linux come preinstalled with
>the 
>double prec. fftw.
>>
>>
>>
>>
>>
>>
>>-----Original Message-----
>>From: David van der Spoel [mailto:spoel at xray.bmc.uu.se]
>>Sent: Friday, December 26, 2003 11:21 AM
>>To: gmx-users at gromacs.org
>>Subject: Re: [gmx-users] x86 SSE
>>
>>
>>On Fri, 26 Dec 2003, Osmany Guirola Cruz wrote:
>>
>>>Hi
>>> I am doing a simulation on multiple machine 8 and my md.log give me
>>these error
>>>
>>Does the problem exist on  single CPU as well?
>>Did you check your starting structure? It looks like a close contact.
>>
>>>
>>>Started mdrun on node 0 Fri Dec 26 02:53:28 2003
>>>Initial temperature: 299.966 K
>>>Grid: 24 x 24 x 24 cells
>>>
>>>Testing x86 processor CPUID...
>>>
>>>Testing x86 SSE2 capabilities...
>>>No SSE2 support found for this CPU.
>>>           Step           Time         Lambda      Annealing
>>>              0        0.00000        0.00000        1.00000
>>>
>>>   Rel. Constraint Deviation:  Max    between atoms     RMS
>>>       Before LINCS         0.014437     61     62   nan
>>>        After LINCS         0.000000      1      2   nan
>>>
>>>   Energies (kJ/mol)
>>>       G96Angle    Proper Dih.  Improper Dih.          LJ-14
>>Coulomb-14
>>>    3.52659e+03    1.82274e+03    1.09959e+03    6.50594e+02
>>2.68827e+04
>>>        LJ (SR)   Coulomb (SR)   Coulomb (LR)      Potential
>Kinetic
>>En.
>>>    2.77323e+05   -4.45936e+06            nan            nan
>>nan
>>>   Total Energy    Temperature Pressure (bar)
>>>            nan            nan            nan
>>>
>>>Grid: -2147483648 x -2147483648 x -2147483648 cells
>>>Fatal error: ci = -1 should be in 0 .. -1 [FILE nsgrid.c, LINE 210]
>>>
>>>WHAT CAN I DO
>>>
>>>
>>>
>>
>>
>
>

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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