[gmx-users] g_wham error

[Gard Nelson]

Hi all,
I'm trying to analyze a series of umbrella sampling windows, but I get the
following error:

Program g_wham, VERSION 4.0.7
Source code file: gmx_wham.c, line: 1397

Fatal error:
Found 1 pull groups in onePREP0.tpr,
 but 1 data columns in onePREP0.xvg (expected 6)

my .mdp file is:

title        = 1ns prep run, 0.0 A distance
; Run parameters
integrator    = md        ; leap-frog integrator
nsteps        = 500000    ; 2 * 500000 = 1ns
dt        = 0.002        ; 2 fs
; Output control
nstxout        = 1000        ; save coordinates every 2 ps
nstvout        = 1000        ; save velocities every 2 ps
nstenergy    = 1000        ; save energies every 2 ps
nstlog        = 1000        ; update log file every 2 ps
; Bond parameters
continuation    = yes        ; Restarting after NPT
constraint_algorithm = lincs    ; holonomic constraints
constraints    = all-bonds    ; all bonds (even heavy atom-H bonds)
constrained
lincs_iter    = 1        ; accuracy of LINCS
lincs_order    = 4        ; also related to accuracy
; Neighborsearching
ns_type        = grid        ; search neighboring grid cels
nstlist        = 5        ; 10 fs
rlist        = 1.2        ; short-range neighborlist cutoff (in nm)
rcoulomb    = 1.2        ; short-range electrostatic cutoff (in nm)
rvdw        = 1.2        ; short-range van der Waals cutoff (in nm)
; Electrostatics
coulombtype    = PME        ; Particle Mesh Ewald for long-range
electrostatics
pme_order    = 4        ; cubic interpolation
fourierspacing    = 0.16        ; grid spacing for FFT
; Temperature coupling is on
tcoupl        = V-rescale    ; modified Berendsen thermostat
tc-grps        = Protein Non-Protein    ; two coupling groups - more
accurate
tau_t        = 0.1    0.1    ; time constant, in ps
ref_t        = 300     300    ; reference temperature, one for each group,
in K
; Pressure coupling is on
pcoupl        = Parrinello-Rahman    ; Pressure coupling on in NPT
pcoupltype    = isotropic    ; uniform scaling of box vectors
tau_p        = 2.0        ; time constant, in ps
ref_p        = 1.0        ; reference pressure, in bar
compressibility = 4.5e-5    ; isothermal compressibility of water, bar^-1
; Periodic boundary conditions
pbc        = xyz        ; 3-D PBC
; Dispersion correction
DispCorr    = EnerPres    ; account for cut-off vdW scheme
; Velocity generation
gen_vel        = yes        ; Velocity generation is on
; COM Pulling
pull        = umbrella
pull_geometry    = distance
pull_dim    = Y Y Y; or N N N
pull_start    = yes
pull_nstxout    = 1000
pull_nstfout    = 1000
pull_ngroups    = 1
pull_group0    = COM
pull_weights0    =
pull_pbcatom0    = 0
pull_group1    = MYR-C
pull_weights1    =
pull_init1    = 0.00
pull_k1        = 5000

Where could this error be coming from?

Thanks,
Gard
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100315/9cd25536/attachment.html>