AMBER: MPI run problem

From: Qi Yan <>
Date: Thu, 3 Apr 2008 11:33:19 -0500


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
           It does affect steepest descent minimization freq if ntmin ==
| 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:

  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,

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,


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Received on Fri Apr 18 2008 - 21:16:30 PDT
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