AMBER Archive (2007)

Subject: Re: AMBER: AMBER8 compiler with intel 9.1 compiler

From: Peter Z. Qin (pzq_at_usc.edu)
Date: Wed May 23 2007 - 00:39:18 CDT

----- Original Message -----
From: "Scott Brozell" <sbrozell_at_scripps.edu>
To: <amber_at_scripps.edu>
Sent: Tuesday, May 22, 2007 7:20 PM
Subject: Re: AMBER: AMBER8 compiler with intel 9.1 compiler

> ! <compile=optimized>
> is irrelevant to non-humans.
> Try really compiling ew_fft.f with low opts:
>
> cd src/sander
> make sander
> rm ew_fft.o
> make -e FOPTFLAGS='$(FFLAGS)' ew_fft.o
> make sander
> then re-test
>
> This recipe is designed to be bullet proof to amber-builder-non-experts.
>

Followed your direction but the mdout.dhfr between the low and high opts has
no difference!!

This is what was done:

1. recompile serail with full opts

make clean
./configure ifort
make serial

then test Run.dhfr with verbose = 2, save mdout.dhfr to mdout.dhfr.opts

2. compile sander with low opts
> cd src/sander
> make sander
> rm ew_fft.o
> make -e FOPTFLAGS='$(FFLAGS)' ew_fft.o
> make sander

re-test Run.dhfr. Diffing mdout.dhfr with mdout.dhfr.opts from 1.

What next??

-peter

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