[gmx-users] PME failed!!!!!

[David]

On Wed, 2003-08-06 at 03:47, nanyu101 wrote:
> Dear gmx-users,
>   I have failed trying to use PME for long-term coulomb 
> potential with "Segmentation fault" in running mdrun, but if I
> replaced the PME with cut-off, every is OK. Would you please tell me the reasons? Is my installation not completed?I have installed double precision.
> define              =  -DFLEX_SPC

you have to give more details. Is your FFTW compiled in double precision
too? Do you have the same problem in MD (instead of CG) etc.    

> constraints         =  none
> integrator          =  cg/steep
> emstep              =  0.001
> emtol               =  1000
> nsteps              =  200000
> nscgsteep           =  100
> nstcomm             =  1
> nstxout             =  50
> nstvout             =  1000
> nstlog              =  10
> nstenergy           =  10
> nstlist             =  10
> pbc                 =  xyz
> ns_type             =  grid
> coulombtype         =  cut-off/pme
> rlist               =  0.9
> rcoulomb            =  0.9
> rvdw                =  0.9
> 
> Any comments are appreciated?
> Thanks a lot.
> 
> Best wishes,
> nanyu
> ______________________________________
> Best wishes,
> nanyu
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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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