AMBER Archive (2007)

Subject: RE: AMBER: Preprocessor Error: _qmmm_module.f "Extra Characters..."

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Wed Jan 03 2007 - 17:34:23 CST

Hi Mike,
 
I created a bugfix for this a few weeks ago and submitted it as bugfix.26 on
the amber website. However, it seems that the public website has not been
updated to reflect the addition. Sorry for this.

I am cc'ing Dave Case on this message so that he can update the page.
 
In the meantime things will work fine as long as you don't try to build a
system with an incompatible charge/spin combination. In this case the code
will quit with a Fortran formatting error rather than the correct error
message. For regular runs it will have no effect.
 
All the best
Ross

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From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Mike Hanby
Sent: Wednesday, January 03, 2007 14:54
To: amber_at_scripps.edu
Subject: AMBER: Preprocessor Error: _qmmm_module.f "Extra Characters..."

Howdy, I noticed this message fly by while compiling Amber9 with OpenMPI
support.

 

/apps/intel/fce/9.1.036/lib/libimf.so: warning: warning: feupdateenv is not
implemented and will always fail

cpp -traditional -I/apps/openmpi/intel/openmpi-1.1.2-64/include -P -DMPI
-DPIMD qmmm_module.f > _qmmm_module.f

mpif77 -c -w95 -mp1 -ip -O3 -tpp7 -axWP -FR -o qmmm_module.PIMD.o
_qmmm_module.f

fortcom: Warning: _qmmm_module.f, line 2175: The extra characters in the
format specification will be ignored ['(" which is bigger than natom of
",i8,". N]

      write (6,'(" which is bigger than natom of ",i8,". Need 0 < nquant <=
natom.")i') natom

----------------------------------------------------------------------------
--------^

_qmmm_module.f(838) : (col. 18) remark: LOOP WAS VECTORIZED.

 

Here's the full define:

   ! Sanity check 1, ensure nquant isn't bigger than natom (it can't be)

   if ((nquant < 1) .OR. (nquant > natom)) then

      write (6,'(" QM ATOM VALIDATION: nquant has a value of ",i8)') nquant

      write (6,'(" which is bigger than natom of ",i8,". Need 0 < nquant <=
natom.")i') natom

      call sander_bomb('validate_qm_atoms','nquant illegal', 'Need 0 <
nquant <= natom')

   end if

 

Is this an erroneous message or a problem?

 

Thanks, Mike

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