Re: [AMBER-Developers] Re: problem compiling new checkout

From: Tyler Luchko <>
Date: Thu, 25 Feb 2010 15:58:29 -0500

RISM is now being built into NAB and won't compile without 'rism="yes"'.
  Previously, RISM was only available in SANDER and was compiled into a
separate executable, sander.RISM. The -3drism configure flag just built
the FFTW-2.1.5 library that RISM needs. If MKL was used then an MKL
enabled version was built into a different library. The NAB makefile
doesn't know how to handle this MKL version yet so I have disabled this
feature in the configure script for now.

Currently, the FFTW-2.1.5 libraries will always be built as they are
necessary for NAB.


Jason Swails wrote:
> A closer look made me realize this is associated with the default
> value for rism being set to "yes" whereas it had always been "no" in
> the past. This doesn't change the fact that it still failed on a
> fresh checkout, but I've never built with RISM before, so I don't know
> if it would've failed for me in the past.
> If rism is to default to "yes", should the -3drism flag be changed to
> -no3drism or something, so that it may be turned off? It doesn't make
> sense to have a flag to set rism to yes when it is already...
> Thanks!
> Jason
> Tyler -- I got your email while writing this one, so I'll check out
> the new configure and try building again with rism, but for the time
> being I turned the default back to "no" and tried recompiling.
> On Thu, Feb 25, 2010 at 3:37 PM, Jason Swails <> wrote:
>> Hello,
>> I tried checking out a fresh copy of the Amber source and ran into
>> problems compiling AT.
>> The error appears to be here:
>> make[2]: Leaving directory `/home/swails/newamber/02.25.10/amber11/src/lib'
>> rm -f libnab.a
>> mkdir /home/swails/newamber/02.25.10/amber11/lib/temp; cd
>> /home/swails/newamber/02.25.10/amber11/lib/temp; \
>> for lib in /home/swails/newamber/02.25.10/amber11/lib/libfftw2xf_intel.a; do \
>> ar x ${lib}; \
>> done;
>> mkdir: cannot create directory
>> `/home/swails/newamber/02.25.10/amber11/lib/temp': File exists
>> ar: /home/swails/newamber/02.25.10/amber11/lib/libfftw2xf_intel.a: No
>> such file or directory
>> make[1]: *** [libnab.a] Error 9
>> make[1]: Leaving directory `/home/swails/newamber/02.25.10/amber11/src/nab'
>> make: *** [serial] Error 2
>> I'm using ifort version 11 with MKL version 11 (and icc version 11,
>> they come as a package). I got a new message about using MKL wrappers
>> for fftw, which I'm assuming is related to this message.
>> Am I doing something wrong?
>> Thanks!
>> Jason
>> --
>> ---------------------------------------
>> Jason M. Swails
>> Quantum Theory Project,
>> University of Florida
>> Ph.D. Graduate Student
>> 352-392-4032

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Received on Thu Feb 25 2010 - 13:00:06 PST
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