Hi,
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
STOP 1
./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
STOP 1
./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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Received on Wed Jun 04 2008 - 06:07:28 PDT
