[gmx-users] Unary Diez Operator error while compiling gromacs 4.0

[chris.neale at utoronto.ca]

Hello,

I am having difficulty compiling gromacs 4.0 on an Itanium2 running HP  
Linux XC 3.0.

Gromacs 3.3.1 compiled fine on that machine. I have successfully  
compiled gromacs 4.0 this way on opterons running HP Linux XC 3.2.1  
and HP Linux XC 3.1.

I have seen a post in the archives showing a slightly different  
initial error that eventually leads to "Unexpected token: Unary Diez  
Operator at: Start" for gromacs 3.3.2, but assumed that any such fix  
would have been incorporated into gromacs 4.0.

Still, I tried that solution  
(http://www.gromacs.org/pipermail/gmx-users/2007-October/030212.html)  
but it did not work, possibly because I am unclear what directory I  
should execute the command from:

[cneale at cl31 gromacs-4.0]$ icc -DHAVE_CONFIG_H -I. -I../../../../src  
-I../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double  
-I../../../../../include -DGMXLIBDIR=\"/usr/local/gromacs/share/top\"  
-O0 -w -MT nb_kernel010_ia64_double.lo -MD -MP -MF  
.deps/nb_kernel010_ia64_double.Tpo -E  
../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double/nb_kernel010_ia64_double.S -fPIC -DPIC -o  
temp.s
cpp:  
../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double/nb_kernel010_ia64_double.S: No such file or  
directory
cpp: warning: `-x assembler-with-cpp' after last input file has no effect
cpp: no input files

--then--

[cneale at cl31 gromacs-4.0]$ icc -DHAVE_CONFIG_H -I. -I./src  
-I./src/gmxlib/nonbonded/nb_kernel_ia64_double -I./include  
-DGMXLIBDIR=\"/usr/local/gromacs/share/top\" -O0 -w -MT  
nb_kernel010_ia64_double.lo -MD -MP -MF  
.deps/nb_kernel010_ia64_double.Tpo -E  
./src/gmxlib/nonbonded/nb_kernel_ia64_double/nb_kernel010_ia64_double.S -fPIC  
-DPIC -o temp.s
./src/gmxlib/nonbonded/nb_kernel_ia64_double/nb_kernel010_ia64_double.S:0:  
fatal error: opening dependency file  
.deps/nb_kernel010_ia64_double.Tpo: No such file or directory
compilation terminated.

--then--

$cd /work/cneale/exe/gromacs-4.0/src/gmxlib/nonbonded/nb_kernel_ia64_double
[cneale at cl31 nb_kernel_ia64_double]$ icc -DHAVE_CONFIG_H -I.  
-I../../../../src  
-I../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double  
-I../../../../../include -DGMXLIBDIR=\"/usr/local/gromacs/share/top\"  
-O0 -w -MT nb_kernel010_ia64_double.lo -MD -MP -MF  
.deps/nb_kernel010_ia64_double.Tpo -E  
../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double/nb_kernel010_ia64_double.S -fPIC -DPIC -o  
temp.s
cpp:  
../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_double/nb_kernel010_ia64_double.S: No such file or  
directory
cpp: warning: `-x assembler-with-cpp' after last input file has no effect
cpp: no input files

#####

The compile script was like this:

#!/bin/bash

MD=/work/cneale/exe/gromacs-4.0
cd ${MD}
mkdir exec

export FFTW_LOCATION=/work/cneale/exe/fftw-3.1.2/exec
export GROMACS_LOCATION=${MD}/exec
export CPPFLAGS=-I$FFTW_LOCATION/include
export LDFLAGS=-L$FFTW_LOCATION/lib

./configure --prefix=$GROMACS_LOCATION --without-motif-includes
make
make install
make distclean

#######

And here is the first error reported by make (which turn out to be fatal):
make[5]: Entering directory  
`/work/cneale/exe/gromacs-4.0/src/gmxlib/nonbonded/nb_kernel_ia64_single'
source='nb_kernel010_ia64_single.S'  
object='nb_kernel010_ia64_single.lo' libtool=yes \
DEPDIR=.deps depmode=gcc /bin/sh ../../../../config/depcomp \
/bin/sh ../../../../libtool   --mode=compile cc -DHAVE_CONFIG_H -I.  
-I../../../../src -I/usr/X11R6/include -I/usr/include/libxml2  
-I../../../../include  
-DGMXLIBDIR=\"/work/cneale/exe/gromacs-4.0/exec/share/top\"  
-I/work/cneale/exe/fftw-3.1.2/exec/include  -O3 -w -c -o  
nb_kernel010_ia64_single.lo nb_kernel010_ia64_single.S
  cc -DHAVE_CONFIG_H -I. -I../../../../src -I/usr/X11R6/include  
-I/usr/include/libxml2 -I../../../../include  
-DGMXLIBDIR=\"/work/cneale/exe/gromacs-4.0/exec/share/top\"  
-I/work/cneale/exe/fftw-3.1.2/exec/include -O3 -w -c  
nb_kernel010_ia64_single.S -Wp,-MD,.deps/nb_kernel010_ia64_single.TPlo  
-o nb_kernel010_ia64_single.o
/tmp/iccMZaG8n.s(1) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(2) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(3) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(4) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(5) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(6) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(7) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(8) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(10) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(15) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(193) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(195) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(269) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(423) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
/tmp/iccMZaG8n.s(506) : error A2040: Unexpected token: Unary Diez  
Operator at: Start
nb_kernel010_ia64_single.o - 15 error(s), 0 warning(s)
make[5]: make[5]: Leaving directory  
`/work/cneale/exe/gromacs-4.0/src/gmxlib/nonbonded/nb_kernel_ia64_single'
*** [nb_kernel010_ia64_single.lo] Error 1
make[4]: Leaving directory `/work/cneale/exe/gromacs-4.0/src/gmxlib/nonbonded'
make[3]: Leaving directory `/work/cneale/exe/gromacs-4.0/src/gmxlib'
make[2]: Leaving directory `/work/cneale/exe/gromacs-4.0/src'
make[1]: Leaving directory `/work/cneale/exe/gromacs-4.0/src'
make[4]: *** [all-recursive] Error 1
make[3]: *** [all-recursive] Error 1
make[2]: *** [all-recursive] Error 1
make[1]: *** [all] Error 2
make: *** [all-recursive] Error 1