[gmx-users] x86 SSE

[David van der Spoel]

On Sat, 27 Dec 2003, Osmany Guirola Cruz wrote:

>I minimized the system

do you have a system with 1-4 Coulomb interactions without compensating 
LJ? (This sometimes happens in things like 

C=O
|
O-H

groups. In that case you may want to remove the 1/4 interaction between O 
and H.


>
>
>-----Original Message-----
>From: Marc Ceruso [mailto:mceruso at physbio.mssm.edu] 
>Sent: Saturday, December 27, 2003 12:17 PM
>To: gmx-users at gromacs.org
>Subject: Re: [gmx-users] x86 SSE
>
>
>Hi- try minimizing your system first. That error is typical of strained
>systems. M 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
>>
>>
>> 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
>>
>>
>>
>
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-- 
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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