[AMBER] Errors during minimization (rfree: Error decoding variable 1 3)

From: Zalikha Ibrahim <zalikha.ibrahim.yahoo.com>
Date: Fri, 10 Aug 2012 01:01:52 -0700 (PDT)

Hi to all,

I tried to perform minimization on a protein. My input file is as below:

Protein initial minimization with 8A cutoff
  imin   = 1,
  ncyc   = 500,
  maxcyc = 1000,
  ntr    = 1,
  ntb    = 1,
  cut    = 8.0,
  ntpr   = 50,

keep protein fixed with restraint
RES 1 668


The sander command was:
sander -O -i min1a1.in -o min1a1.out -p prot_solv.prmtop -c prot_solv.inpcrd  -r min1a1.rst -ref prot_solv.inpcrd

It didn't proceed, and gave this response:

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

When I checked the .out file, it showed these messages:


    ----- READING GROUP     1; TITLE:

     rfree: Error decoding variable  1  3 from:

     this indicates that your input contains

      incorrect information

     field   1 was supposed to

      have a (1=character, 2=integer, 3=decimal) value

Would anyone tell me what is this means and what am i suppose to do to make it right? Did I use the correct input file?
Thanks in advance 

Zalikha Ibrahim
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Received on Fri Aug 10 2012 - 01:30:07 PDT
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