[gmx-users] PME failed!!!!!
spoel at xray.bmc.uu.se
Wed Aug 6 10:04:01 CEST 2003
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,
> Best wishes,
> ÐÂÀË9Õ×Ãâ·ÑÓÊÏä£¬²»ÊÕ×¢²á·Ñ£¡ (http://mail.sina.com.cn)
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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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