AMBER Archive (2008)

Subject: AMBER: Building ppc64 AMBER10 with xlf fortran 11.1

From: Jarrod Smith (
Date: Mon Jun 02 2008 - 11:43:24 CDT


I have single-cpu binaries *mostly* working by using the -nobintraj
and -nosanderidc options in the configure step (thanks to Prof. Case
for enlightening me about the -nosanderidc workaround).

PMEMD tests are all passing. The rdc and noesy tests aren't,
however. Something to do with reading the &shf and &noesy namelists
(see below).

I saw a couple references to similar issues on the developers list,
but didn't see a solution. Is there any hope for these features on
this compiler/architecture?


81 b3s.vampire:/usr/local/structbio/amber10/test/rdc% ./Run.dip
   ./Run.dip: Program error
82 b3s.vampire:/usr/local/structbio/amber10/test/rdc% tail gcg.dip.o
  Here are comments from the alignment input file:

  Number of triangulated 3-point waters found: 0

    4. RESULTS

  Chemical shifts will be read from file: gcg10.shf
  namelist reports error reading &shf


72 b3s.vampire:/usr/local/structbio/amber10/test/noesy% ./Run.noesy
   ./Run.noesy: Program error
73 b3s.vampire:/usr/local/structbio/amber10/test/noesy% tail noesy.out

  Noesy volumes will be read from file: NXP.8May95
  Here are comments from the NOEsy input file:
  # first pass at fixed-distance file

  Namelist reports error in reading noeexp
  -- Subscript out of range implies dimensioning problem
  -- (see nmr.h)


Jarrod A. Smith, Ph.D.
Asst. Director, Center for Structural Biology
Research Assoc. Professor, Biochemistry
Vanderbilt University

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