Dear sir,<br>
I am
calculating local pressure by gromacs-localp. My .mdp file is following<br>
<br>
integrator
=
sd
; stochastic dynamics -> Langevin!<br>
ld_seed
=
-1
; random seed for sd<br>
dt
=
0.002 ; ps !<br>
nsteps
=
50000 ;
total 500/5=100 ps<br>
nstcomm
=
1
; freq. for cm-motion removal<br>
tinit
=
0
; starting time (ps)<br>
<br>
constraints
= all-bonds ; constraint for
all bond lengths<br>
constraint_algorithm = lincs ; default<br>
lincs_order
=
4
; default<br>
<br>
nstxout
=
1000
; T(x_out) 10 ps<br>
nstvout
=
1000
; T(v_out) 10 ps<br>
nstfout
=
0
; T(f_out)<br>
nstlog
=
250
; energies to log (0.5 ps)<br>
nstenergy
=
250
; energies to energy file<br>
<br>
ns_type
=
grid
; nl type<br>
nstlist
=
10
; Freq. to update neighbour list<br>
rlist
=
1.0
; nm (cutoff for short-range nl)<br>
<br>
; Periodic boundary conditions: xyz (default), no (vacuum)<br>
; or full (infinite systems only)<br>
pbc
= xy<br>
<br>
coulombtype
=
PME
;Reaction-Field ; Coulomb interactions<br>
rcoulomb
=
1.0
;2.0
; nm (Coulomb cut-off!!)<br>
epsilon_r
=
80.0
; dielectric constant for reaction field<br>
vdwtype
= Cut-off ; Wan
der Waals interactions<br>
rvdw
=
1.0
; nm (LJ cut-off)<br>
optimize_fft = yes<br>
<br>
; Temperature coupling<br>
Tcoupl
=
no
; no effect when integrator = sd<br>
tc-grps
= POPC SM CHOL SOL<br>
tau_t
= 0.1 0.1 0.1 0.1<br>
ref_t
= 296 296 296 296<br>
<br>
; Pressure coupling<br>
;Pcoupl = no<br>
Pcoupl = berendsen<br>
Pcoupltype = semiisotropic<br>
tau_p
= 1.0 1.0 ;
ps<br>
compressibility = 4.5e-5 4.5e-5 ; 1/bar (water: 1 atm, 300 K)<br>
ref_p
= 1.0 1.0 ;
bar<br>
<br>
; Generate velocites in the beginning<br>
gen_vel = yes<br>
gen_temp = 296.0<br>
gen_seed = 173529<br>
<br>
;WALLS<br>
; Number of walls, type, atom types, densities and box-z scale factor for Ewald<br>
nwall = 2<br>
wall_type = 9-3<br>
wall_r_linpot = -1<br>
wall_atomtype =<br>
wall_density =<br>
wall_ewald_zfac = 3<br>
<br>
It gives following error<br>
-------------------------------------------------------<br>
Program grompp_mpi, VERSION 4.0.2_localpressure<br>
Source code file: readir.c, line: 454<br>
<br>
Fatal error:<br>
Expected 2 elements for wall_atomtype, found 0<br>
-------------------------------------------------------<br>
<br>
Could you please tell me where my fault is?<br>
Thanks a lot in advance.<br>
Anirban<br>