[gmx-users] PME problem

[Paul Barrett]

Arvid

I had a similar problem switching from cut-off to PME in a simulation.
The errors were very similar.

In my case the problem seemed to be with the FFTW package that I was
using. It was either wrongly installed or the wrong version or
something. 

I was able to get around it by refreshing my FFTW routine. Luckily in my
case there was another installation of gromacs on another machine in our
department. I just cut and pasted the FFTW application files over the
corresponding ones on my disk and suddenly PME worked!

maybe this kludge can be applied to your problem?

cheers

Paul



>On Thu, 2003-05-08 at 14:29, Arvid Soederhaell wrote:
>> Hi 
>> I am trying to set up an mdrun of a protein and I run into troubble
>> when I swich on the PME. So far the system has a large net charge (-15)
>> and i have not yet included any water. 
>> 
>> I have got the following error message from mdrun:
>>  
>> Fatal error: ci = -2147483648 should be in 0 .. 1376 [FILE nsgrid.c, LINE 
>> 210]
>> 
>> (To me, this looks like a problem with dimensions of some vector in the
>> program. Maybe i have to change some variable sizes??? But this is
>> somewhat strange since the system is not very large, only about 300
>> aminoacids.)
>> 
>> As suggested in the manual, I have set the parameters to    
>> 
>> coulombtype = PME 
>> rvdw = 0.9 
>> rlist = 0.9 
>> rcoulomb = 0.9 
>> fourierspacing = 0.12 
>> pme_order = 4 
>> ewald_rtol = 1e-5
>> 
>You only want PME for solvated systems with counterions. Otherwise you
>can use a cut-off (which may be infinite for a vacuum system).
>
>> 
>> Grateful for help, 
>>     Arvid Soederhaell
>> 
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>-- 
>Groeten, David.
>________________________________________________________________________
>Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
>Husargatan 3, Box 596,  	75124 Uppsala, Sweden
>phone:	46 18 471 4205		fax: 46 18 511 755
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