Greetings Everyone,
I am Senthil, a new Amber user. I installed AmberTools 1.2 and Amber 10 (serial) on
CrayCX1 (intel Xeon Quad x86_64). I used gcc(AmberTools) and gfortran for Amber10.
GNU Fortran (GCC) 4.1.2. Installation went on well and I ran test runs after
installing both AmberTools and Amber10. Test run was successful with AmberTools, but
Amber10 ended up with the following error.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
cd rdc && ./Run.dip
./Run.dip: Program error
make: *** [test.sander.BASIC] Error 1
I did search archive to find similar problem and saw the following:
> cd rdc; ./Run.dip
> namelist reports error reading &align
You will probably have to play with this some, editing the RST.dip file
to remove more and more variables until you find what the namelist reader
in your compiler is unhappy with. Of course, unless you are planning to
carry out NMR refinements with RDC constraints, you can probably ignore this
problem. - by Dr. Case
In my case, the gcg.dip.o file in $AMBERHOME/test/rdc directory has the following error at the
end of the file
*********************************************************************
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
SHIFTS 0 0 2.000000 0.000000 0 0
RESTRAINTS:
Requested file redirections:
LISTOUT = POUT
DISANG = RST.allang
DIPOLE = RST.dip
SHIFTS = gcg10.shf
Restraints will be read from file: RST.allang
Here are comments from the DISANG input file:
#
# 1 GUA H1' 1 GUA H3' 4.6
ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing; Offending restraint:
******
H3' ( 27)-H2'1( 29) NSTEP1= 0 NSTEP2= 0
R1 = 6.500 R2 = 6.500 R3 = 3.400 R4 = 3.400 RK2 = 0.000 RK3 = 32.000
"gcg.dip.o" 138L, 6375C 138,1 Bot
*************************************************************************
It would be great if you can throw some light on this error.
Thanks for your valuable time.
Senthil Natesan
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Received on Fri Mar 26 2010 - 14:00:03 PDT
