AMBER Archive (2002)

Subject: message during minimization

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Tue Dec 17 2002 - 23:31:52 CST

Hi amber users,

I am trying to run a minimization with amber7 (Origin3000 cluster)
using the
max number of processors allowed in amber
(128) using the following input file

Initial minimization of the water box, 20A, PBC, 9.0 cut
 &cntrl
   ntx = 1, irest = 0, ntxo = 1,
   ntpr = 1,
   ntf = 1, ntb = 1,
   cut = 8.0, scee = 1.2,
   ibelly = 0, ntr = 0,
   imin = 1,
   maxcyc = 300,
   ncyc = 50,
   ntmin = 1, dx0 = 0.1, dxm = 0.5, drms = 0.0001,
 &end

There is no real error message just the following:

 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 = 0.2088E-14 at 2.598900 | CHECK d/dx switch(x):
max rel err = 0.7671E-11 at 2.757160
 ---------------------------------------------------

I wonder what it means and why does my run stop?

If I decrease the number of processors to 4 then my minimization runs
with no problems.

Thank you,
Ioana