[gmx-users] About Usage of maxwarn option in EM Afer first first Shrinking

vidhya sankar scvsankar_agr at yahoo.com
Sat Nov 10 16:10:14 CET 2012

Dear Justin Thank you  For your Previous reply,
                                                                      For My system        After First Shrinking Using Cut-off Value DPPC  18  
perl inflategro.pl system.gro 4 DPPC 18 system_inflated.gro 5 area.dat

Then  I do the EM.During EM I need to use -maxwarn 1 option Otherwise I have got Error as follows in  grompp    If i use -maxwarn 1 then it runs Successfully  

May i use this -maxwan  option  in first Shrinking ?

./grompp_d -f emdppc.mdp -c system_inflated.gro -p 2KDQ.top  -o 2KDQDPPCem.tpr

Number of degrees of freedom in T-Coupling group rest is 19557.00
Largest charge group radii for Van der Waals: 1.201, 1.144 nm
Largest charge group radii for Coulomb:       1.201, 1.144 nm

WARNING 1 [file emdppc.mdp]:
  The sum of the two largest charge group radii (2.345197) is larger than
  rlist (1.200000)

Calculating fourier grid dimensions for X Y Z
Using a fourier grid of 168x168x42, spacing 0.119 0.119 0.119
Estimate for the relative computational load of the PME mesh part: 0.92

NOTE 2 [file emdppc.mdp]:
  The optimal PME mesh load for parallel simulations is below 0.5
  and for highly parallel simulations between 0.25 and 0.33,
  for higher performance, increase the cut-off and the PME grid spacing
Fatal error:
Too many warnings (1), ./grompp_d terminated.
If you are sure all warnings are harmless, use the -maxwarn option.

Thanks In Advance

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