[gmx-users] make gives error in futil.c with mpi and ccc-6.5.6.002-1

[Li Qiang]

Dear Gromacs Users,

I wonder if it is normal for a protein to move out of the box during MD
runs. periodic boundary conditions are applied. system is neutralized.
0.9nm for the distance between box side and protein.

thanks

the md.mdp for your reference:

title               =  trp-Cage 
cpp                 =  /usr/bin/cpp 
constraints         =  none  
integrator          =  md 
dt                  =  0.002  ; ps ! 
nsteps              =  2500000  ; total 5000 ps. 
nstcomm             =  1 
nstxout             =  500     ; collect data every 1 ps 
nstvout             =  0 
nstfout             =  0 
nstlist             =  5 
ns_type             =  grid 
rlist               =  1.0 
coulombtype        =  PME 
rcoulomb            =  1.0 
rvdw                =  1.0 
fourierspacing          =  0.12 
fourier_nx       =  0 
fourier_ny       =  0 
fourier_nz       =  0 
pme_order          =  4 
ewald_rtol       =  1e-5 
optimize_fft  =   yes 
; Berendsen temperature coupling is on in two groups 
Tcoupl                =  berendsen 
tau_t                 =  0.1   
tc_grps              =   system        
ref_t                 =  498  
; Pressure coupling is on 
Pcoupl              =  berendsen 
tau_p               =  0.5 
compressibility     =  4.5e-5 
ref_p               =  1.0 
; Generate velocites is on at 300 K. 
gen_vel             =  yes 
gen_temp            =  300.0 
gen_seed            =  173529