AMBER Archive (2006)

Subject: AMBER: Nmode memory allocation error ?

From: Junmei Wang (jwang_at_encysive.com)
Date: Tue Apr 11 2006 - 13:47:46 CDT

Hi, I used nmode in amber8 to perform Newton-Raphson minimization for a
protein that has about 3000 atoms. The program produced the following
error message. Does anyone know how to solve the problem. Your help is
greatly appreciated.

Junmei

          *******************************************************
          Initiate the NMODE module of AMBER 8
          *******************************************************
 

 

  # This is the input file for nmode
       ntrun maxcyc ibelly drms
          4 500 0 0.50E-03
       rcut scnb scee dielc idiel
     10.00000 2.00000 1.20000 4.00000 0
      nsave dfpred bdwnhl smx emx alpha ndiag
        500 0.01000 0.10000 0.08000 0.30000 0.80000 10
 ipol = 0
 i3bod = 0
 nvect = 500
| New format PARM file being parsed.
| Version = 1.000 Date = 04/11/06 Time = 13:30:46
 

    PARM file has the title:
 

 

Total memory required : 88254278 real words
 

Total memory required : 5089018 integer words
 

Maximum nonbond pairs 4890627
ASSERTion 'ier == 0' failed in nmode.f at line 105.

=======================================================================

The following is the related lines

  +100 call alloc(maxdup, memusd_x, memusd_i)
  +101
  +102 ! --- dynamic memory allocation:
  +103
  +104 allocate( x(1:memusd_x), stat = ier )
  +105 REQUIRE( ier == 0 )
  +106
  +107 allocate( ix(1:memusd_i), stat = ier )
  +108 REQUIRE( ier == 0 )
  +109
  +110 ! ----- Read rest of the parm file
  +111
  +112 call rdparm (x, ix, x(mchrg), maxdup)
  +113 close (51)
  +114

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