[gmx-users] x86 SSE

[Osmany Guirola Cruz]

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