[gmx-users] intel compiler + amd64: help needed.

[Jones de Andrade]

Hi all. :)

Last message today. It seems that I succeded in switching all "invsqrt"
functins to a new "gmx_invsqrt". Just 57 in the 12 files below:

***************************************************************************
include/vec.h
src/mdlib/csettle.c
src/mdlib/vsite.c
src/mdlib/clincs.c
src/tools/gmx_nmeig.c
src/tools/calcpot.c
src/gmxlib/orires.c
src/gmxlib/disre.c
src/gmxlib/ewald_util.c
src/gmxlib/nonbonded/nb_free_energy.c
src/gmxlib/shift_util.c
src/gmxlib/bondfree.c
*************************************************************

With this, and with the configure flag "--disable-x86-64-sse", The
compilation yelded only warnings. I reproduce they below. Should I be
worried about any of them? The ones involving FFTs, and the ones about
variables being used before declaration do not look too nice to me:

****************************************************************************************************************
ghat.c(233): warning #266: function declared implicitly
ghat.c(233): warning #967: conversion from "int" to "real={float} ***";
sizes do not match
fftgrid.c(227): warning #188: enumerated type mixed with another type
gmx_fft_fftw3.c(96): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(100): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(186): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(190): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(278): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(282): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(370): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(374): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(463): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(467): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(556): warning #1338: arithmetic on pointer to void or
function type
gmx_fft_fftw3.c(560): warning #1338: arithmetic on pointer to void or
function type
gmx_dielectric.c(150): warning #266: function declared implicitly
gmx_nmtraj.c(134): warning #592: variable "bDMA" is used before its value is
set
****************************************************************************************************************

Unfortunatelly, as said in the last message, the code still complains when I
try to compile it without the "--disable-x86-64-sse" flag in the configure
script. Reallt strange is that I don't see why it complains in one case and
not in the other, but the "configure" fails when tries to use libtool:

*************************************************************************************************************************************
 /bin/sh ../../../../libtool --mode=compile /usr/bin/gcc  -O3 -ffast-math
-funroll-all-loops -fpeel-loops -c -o nb_kernel010_x86_64_sse.lo
nb_kernel010_x86_64_sse.s
libtool: compile: unable to infer tagged configuration
libtool: compile: specify a tag with `--tag'
make[5]: ** [nb_kernel010_x86_64_sse.lo] Erro 1
******************************************************************************************
*******************************************

Googling this error, I found it related to the changes in the compiler, but
I could not get a way to fix it for gromacs. Did anyone crossed with this
error before, in other context maybe? Any idea on how to fix it?

Anyway, thanks a lot to everybody for all in advance. If it was not your
help, it would not be possible to get this far already! :) Almost there now,
it seems! :)

Thank you all in advance again.

Jones
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