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
Received on Tue Dec 17 2002 - 21:31:52 PST
