[gmx-users] errores during compilation of GROMACS 3.3.2

[Mark Abraham]

Itamar Kass wrote:
> Dear all,
> 
> I am trying to compile GROMOCS 3.3.2 on Altix 3700 BX2 (Itanium2 
> 1.6GHz). I am doing something like:

On the same machine, I presume (ac.apac.edu.au), using modules

fftw/2.1.5-intel-9.1
scsl/1.6.0.0
intel-cc/9.1.051

and

./configure --enable-shared --program-suffix=_3.3.2_double 
--disable-float --with-fft=fftw2 --with-external-blas 
--with-external-lapack  LIBS="-L/opt/fftw-2.1.5/intel-9.1/lib -lscs"

I can reproduce Itamar's problem - which is actually with 
nb_kernel030_ia64_double, not nb_kernel010_ia64_double as it first 
appears from his post, probably thanks to his use of "make -j 2". That 
machine compiles single-precision 3.3.1 as above with no problems, and 
-scs is the SGI library for LAPACK and BLAS.

Removing --disable-float,
  icc -DHAVE_CONFIG_H -I. -I../../../../src 
-I../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_single 
-I../../../../../include -DGMXLIBDIR=\"/usr/local/gromacs/share/top\" 
-O3 -w -MT nb_kernel010_ia64_single.lo -MD -MP -MF 
.deps/nb_kernel010_ia64_single.Tpo -c 
../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_single/nb_kernel010_ia64_single.S 
  -fPIC -DPIC -o .libs/nb_kernel010_ia64_single.o

compiles with no warnings or errors, but for nb_kernel030_ia64_single...

  icc -DHAVE_CONFIG_H -I. -I../../../../src 
-I../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_single 
-I../../../../../include -DGMXLIBDIR=\"/usr/local/gromacs/share/top\" 
-O3 -w -MT nb_kernel030_ia64_single.lo -MD -MP -MF 
.deps/nb_kernel030_ia64_single.Tpo -c 
../../../../../src/gmxlib/nonbonded/nb_kernel_ia64_single/nb_kernel030_ia64_single.S 
  -fPIC -DPIC -o .libs/nb_kernel030_ia64_single.o
/tmp/iccJuhOaN.s(1) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/iccJuhOaN.s(2) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/iccJuhOaN.s(3) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/iccJuhOaN.s(4) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/iccJuhOaN.s(5) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/iccJuhOaN.s(6) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/iccJuhOaN.s(7) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/iccJuhOaN.s(8) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/iccJuhOaN.s(10) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/iccJuhOaN.s(15) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/iccJuhOaN.s(193) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/iccJuhOaN.s(195) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/iccJuhOaN.s(269) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/iccJuhOaN.s(423) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/iccJuhOaN.s(506) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
.libs/nb_kernel010_ia64_single.o - 15 error(s), 0 warning(s)
make[5]: *** [nb_kernel010_ia64_single.lo] Error 1
make[5]: *** Waiting for unfinished jobs....
/tmp/icc5IXC2M.s(1) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/icc5IXC2M.s(2) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/icc5IXC2M.s(3) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/icc5IXC2M.s(4) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/icc5IXC2M.s(5) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/icc5IXC2M.s(6) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/icc5IXC2M.s(7) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/icc5IXC2M.s(8) : error A2040: Unexpected token: Unary Diez Operator 
at: Start
/tmp/icc5IXC2M.s(10) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/icc5IXC2M.s(15) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/icc5IXC2M.s(207) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/icc5IXC2M.s(261) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/icc5IXC2M.s(276) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/icc5IXC2M.s(496) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
/tmp/icc5IXC2M.s(578) : error A2040: Unexpected token: Unary Diez 
Operator at: Start
.libs/nb_kernel030_ia64_single.o - 15 error(s), 0 warning(s)
m

With modules gcc/3.3.6 and fftw2/gcc-3.3.3, single precision compiles 
the non-bonded loops with no problem, although I didn't complete the 
make, or try double-precision.

Itamar, I suggest you try this for yourself, and then ask the APAC 
admins to install this for you, using the suggestions I make above, 
rather than use your own /home file space.

Mark