Re: [AMBER] Passing the free-format flag to files in sander and nmode

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 10 Nov 2011 00:51:49 -0500

One thing that may complicate things here. The flag names and ordering changed significantly between AmberTools 1.4/Amber 11 release and AmberTools 1.5 release. The result was that a script had to be written to patch up the config.h file created by AT 1.5 to get it to compile Amber 11. This is the AT15_Amber11.py script in $AMBERHOME. You need to run this script after each time you run configure in order to compile the Amber portion.

HTH,
Jason

--
Jason Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
On Nov 9, 2011, at 10:08 PM, case <case.biomaps.rutgers.edu> wrote:
> On Wed, Nov 09, 2011, Michael Sternberg wrote:
>> 
>> Speaking of which - I noted a few instances where "LOCALFLAGS =
>> $(FREEFORMAT_FLAG)" was set but is was not actually passed on to the
>> Fortran compiler because there were rule overrides either in the
>> Makefile or in ./depend. This was on the following platform:
> 
> What *should* be happening is that 
> 
> (a) FFLAGS and FOPTFLAGS both include $(LOCALFLAGS) (in config.h), 
> (b) LOCALFLAGS is set in the sander Makefile, 
> (c) the compilation rules in sander's depend script use FFLAGS or FOPTFLAGS
> 
> Final result is that the free-format flag gets passed to all compiles.
> 
> This certainly happens on my machine, and must be happening on everyone else's
> as well, as we have been using this scheme for many years.  If the patch you
> suggest were needed, no one would have been able to compile sander.
> 
> You patch suggests that parts (b) and (c) are fine on your computer, so
> you should examine your config.h file, which should have lines like this:
> 
> FFLAGS= -O0 $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> FOPTFLAGS= -O3 $(LOCALFLAGS) $(AMBERBUILDFLAGS)
> 
> [some options will be different for intel, but $(LOCALFLAGS) should be there.]
> 
> If indeed your config.h file does not conform to this expectation, we need to
> find out how you made it.  You environment looks very vanilla to me.  As an
> experiment, try asking for gnu compilers rather than intel, just to see if
> that makes any difference.
> 
> ....dac
> 
> 
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Received on Wed Nov 09 2011 - 22:00:02 PST
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