Hi
I am equilibrating the waters of a neutral system,
while holding the solute fixed with a force of 500,
I am able to run dynamics without PME, but as
soon as I try PME, I immediately get the following error message:
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.1050E-11 at 2.448780
| CHECK d/dx switch(x): max rel err = 0.9064E-11 at 2.784040
---------------------------------------------------
Total number of mask terms = 6876
Total number of mask terms = 13752
| Total Ewald setup time = 0.23723257
------------------------------------------------------------------------------
EWALD BOMB in subroutine ew_recip/grid_weights
nmine exceeds num_ks
System must be very inhomogeneous. Cannot continue.
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~What canbe the problem? thanks, Marcela
Received on Tue Sep 18 2001 - 06:29:23 PDT
