Dear All;
I am running minimization and dynamics on cubic ice with periodic
boundary conditions, I had the results given below with the
accompanying error message.
Energy minimization:
maxcyc = 50000, ncyc = 2500, ntmin = 1
dx0 = 0.01000, dxm = 0.50000, drms = 0.00010
Ewald parameters:
verbose = 0, ew_type = 0, nbflag = 1, use_pme =
1
vdwmeth = 1, eedmeth = 1, frc_int = 0, netfrc =
1
Box X = 19.074 Box Y = 19.074 Box Z = 38.148
Alpha = 90.000 Beta = 90.000 Gamma = 90.000
NFFT1 = 20 NFFT2 = 20 NFFT3 = 40
Cutoff= 8.000 Tol =0.100E-04
Ewald Coefficient = 0.34864
Interpolation order = 4
Ewald PARAMETER RANGE CHECKING:
parameter skinnb+cutoffnb: (nonbond list cut) has value 0.10000E+02
This is outside the legal range
Lower limit: 0.00000E+00 Upper limit: 0.95370E+01
Check ew_legal.h
I went into the program file ( ew_legal.h ) and changed the
coefficients to the values shown below,
( _REAL_ ew_coefflo,ew_coeffhi
parameter(ew_coefflo=0.0d0,ew_coeffhi=17.d0)
but the problem could not be solved.
All help will be highly appreciated.
Thanks.
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Received on Fri Jul 23 2004 - 01:53:00 PDT
