AMBER Archive (2008)

Subject: AMBER: MPI run problem

From: Qi Yan (kid1412_at_uab.edu)
Date: Thu Apr 03 2008 - 11:33:19 CDT

Hi,

I have a system which is quite long. The Total vdw box size: 353.162
68.409 73.272 angstroms. When I minimized this system by one processor,
it can work well. However, when I try to use MPI run, I got the
following error message in the output file.

Error message:

| INFO: The nsnb ctrl option does not affect nonbonded list update
frequency.|
           It does affect steepest descent minimization freq if ntmin ==
0
| INFO: The dxm ctrl option is deprecated and ignored.
| WARNING: The sander lastist option is not needed and is ignored.
| WARNING: The sander lastrst option is not needed and is ignored.

| ERROR: nfft1 must be in the range of 6 to 256!

 Input errors occurred. Terminating execution.

My input parameter file:

&cntrl
  imin = 1, maxcyc = 1000,
  ncyc = 1000, dx0 = 0.0005, dxm = 0.05,
  ntf = 1, ntb = 1, ntc = 1,
  dielc = 1, cut = 10.0, nsnb = 20,
  ntr = 1,
  lastist = 10000000, lastrst = 10000000,
&end

I'm not sure whether this is the size issue, because the size is really
weird. By the way, this input file can work well in other system. Does
anybody can point me out?

Thank you in advance,

Qi

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