[gmx-users] error gcq#360

[Urszula Uciechowska]

Dear gmx users,

after running grompp -f em.mdp -c COM_ions.gro -p COM.top -o em.tpr

I obtained:

GROMACS:      gmx grompp, VERSION 5.0
Executable:  
/software/local/el6/INTEL/gromacs/5.0.0/intel-ompi-fftw-blas-lapack/bin/gmx
Library dir: 
/software/local/el6/INTEL/gromacs/5.0.0/intel-ompi-fftw-blas-lapack/share/gromacs/top
Command line:
  grompp -f em.mdp -c COM_ions.gro -p COM.top -o em.tpr


Back Off! I just backed up mdout.mdp to ./#mdout.mdp.3#
Setting the LD random seed to 2993272762
Generated 2211 of the 2211 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 2211 of the 2211 1-4 parameter combinations
Excluding 3 bonded neighbours molecule type 'DNA'
Excluding 3 bonded neighbours molecule type 'DNA2'
Excluding 3 bonded neighbours molecule type 'Protein3'
Excluding 3 bonded neighbours molecule type 'Protein4'
Excluding 3 bonded neighbours molecule type 'Protein5'
Excluding 3 bonded neighbours molecule type 'Protein6'
Excluding 2 bonded neighbours molecule type 'SOL'
Excluding 1 bonded neighbours molecule type 'NA'
Excluding 1 bonded neighbours molecule type 'CL'
Removing all charge groups because cutoff-scheme=Verlet
Analysing residue names:
There are:   136        DNA residues
There are:  1140    Protein residues
There are: 557197      Water residues
There are:  2152        Ion residues
Analysing residues not classified as Protein/DNA/RNA/Water and splitting
into groups...
Analysing Protein...
Analysing residues not classified as Protein/DNA/RNA/Water and splitting
into groups...
Number of degrees of freedom in T-Coupling group rest is 5090256.00
Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 216x216x216, spacing 0.119 0.119 0.119
Estimate for the relative computational load of the PME mesh part: 0.27

NOTE 1 [file em.mdp]:
  This run will generate roughly 586540 Mb of data


There was 1 note

gcq#360: "error: too many template-parameter-lists" (g++)


At the end I have em.tpr file but I am not sure if everything is ok.

Any suggestions.

best regards
Urszula


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