[gmx-users] steep/cg/pme tests and puzzles!!!!!!!!!

[nanyu101]

Dear gms-users,
  I have run some minimization tests for my system in different conditions. I have met some problems I can't understand. My em.mdp file was listed as follows. When I ran integrator=steep, my operation is OK,but when I run integrator=cg, my mdrun failed with Fatal error: ci = -2147483648 should be in 0 .. 989. The other parameters are the same. Any one can give me some expains?Thanks a lot.
title               =  Yo
cpp                 =  /lib/cpp
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
rlist               =  1.2
rcoulomb            =  1.8
rvdw                =  1.4
Tcoupl              =  no
Pcoupl              =  no
gen_vel             =  no


Best wishes,
nanyu
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