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

[nanyu101]

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
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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