Hi all,
I have a problem with a simulation. It stops in one of the steps (the
previous ones do not give any problem) and the file.rst is not
generated and this error appears:
|---------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
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 = 0.3338E-14 at 2.509280
| CHECK d/dx switch(x): max rel err = 0.8261E-11 at 2.768360
---------------------------------------------------
|---------------------------------------------------
| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.47
| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
| with 50.0 points per unit in tabled values
| Relative Error Limit not exceeded for r .gt. 2.90
|---------------------------------------------------
I'd like to know if AMBER has changed any input format, parameters or
something, or maybe this would could be due to proximity between
atoms...If you need some file, I'll attached them.
Thanks you so much in advance
Myriam
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Received on Mon Jan 11 2021 - 03:30:02 PST
