[gmx-users] grompp not recognizing mdp file parameters

toma0052 toma0052 at umn.edu
Wed Oct 3 22:45:58 CEST 2007


Hello,
     It seems that I am having a problem in that grompp is not recognizing
the parameters that I enter into an mdp file, nor is it recognizing the text
in the .top file.  When I run a simulation, the output that I get is as
follows:

ERROR: invalid enum 'md' for variable integrator, using 'md'
Next time use one of: 'md' 'steep' 'cg' 'bd' 'sd' 'nm' 'l-bfgs' 'tpi'
ERROR: invalid enum 'grid' for variable ns-type, using 'Grid'
Next time use one of: 'Grid' 'Simple'
ERROR: invalid enum 'xyz' for variable pbc, using 'xyz'
Next time use one of: 'xyz' 'no' 'full'
ERROR: invalid enum 'PME' for variable coulombtype, using 'Cut-off'
Next time use one of: 'Cut-off' 'Reaction-Field' 'Generalized-Reaction-Field'
'PME' 'Ewald' 'PPPM' 'Poisson' 'Switch' 'Shift' 'User' 'Generalized-Born'
'Reaction-Field-nec' 'Encad-shift' 'PME-User'
ERROR: invalid enum 'yes' for variable optimize_fft, using 'no'
Next time use one of: 'no' 'yes'
ERROR: invalid enum 'berendsen' for variable tcoupl, using 'No'
Next time use one of: 'No' 'Berendsen' 'Nose-Hoover' 'yes' 'Andersen'
'Andersen-interval'
ERROR: invalid enum 'berendsen' for variable Pcoupl, using 'No'
Next time use one of: 'No' 'Berendsen' 'Parrinello-Rahman' 'Isotropic'
ERROR: invalid enum 'Semiisotropic' for variable Pcoupltype, using
'Isotropic'
Next time use one of: 'Isotropic' 'Semiisotropic' 'Anisotropic'
'Surface-Tension'
ERROR: invalid enum 'all-bonds' for variable constraints, using 'none'
Next time use one of: 'none' 'h-bonds' 'all-bonds' 'h-angles' 'all-angles'
checking input for internal consistency...
sh: /lib/cpp: No such file or directory
processing coordinates...
-------------------------------------------------------
Program grompp, VERSION 3.3.1
Source code file: grompp.c, line: 448

Fatal error:
number of coordinates in coordinate file (area_1.03_1.gro, 17365)
             does not match topology (dppc.top, 0)
-------------------------------------------------------

     What could be the problem here?  Is this just some simple formatting
error that I've missed?  I have run simulations before, and everything seemed
to work out fine.  The run above is simply the same files from the successful
simulation copied into a new directory with a few alterations made to the mdp
file.  If my other files still run, why are essentially the same files not
recognized when put into a new directory?

Thanks,
Mike




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