[AMBER] MMPBSA.py error:length mismatch in energy vectors

From: wjli <wenjuanli93.gmail.com>
Date: Tue, 14 Apr 2015 16:38:26 +0800

Dear Amber members,

When I run mmpbsa.py ,there is an error:
LengthError: length mismatch in energy vectors
Error occured on rank 0.
Exiting. All files have been retained.

As Kenneth suggested,the mailing list(http://archive.ambermd.org/201311/0030.html) have the same question,but it is caused by running multiple protein systems at the same time.I didnt do so.

I also view file amber_outputs.py (amber12/bin/MMPBSA_mods):
class EnergyVector(list):
   """ list-derived class for holding energies that defines add and subtract
       methods to add and subtract different vectors term by term
   """

   #==================================================

   def __add__(self, other):
      # If other is a scalar, do scalar addition
      if isinstance(other, float) or isinstance(other, int):
         return EnergyVector([x + other for x in self])
      # Otherwise, vector addition
      if len(self) != len(other):
         raise LengthError('length mismatch in energy vectors')
      return EnergyVector([self[i] + other[i] for i in range(len(self))])
¡­¡­

There are 4 situations that will produce the error.But I dont understand what these mean.

Look forward to your reply!
Best wishes.
wjli
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Received on Tue Apr 14 2015 - 02:00:02 PDT
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