[molpro-user] Compilation of molpro with cuda support fails

[Hugo Martiniano]

Hello,

I am trying to compile molpro 2010.1, patch level 3, with support for cuda.
The OS is Ubuntu 10.10 (64 bit) and the following compilers were used:

 - ifort 10.0.084
 - gcc 4.4.5
 - nvcc 3.2, V0.2.1221

The compilation fails at the linking stage with the following errors:

linking ../bin/molpro.exe
failed
../lib/libmolpro.a(krn_dft_funcs_impl2.o): In function
`molpro::fixed_exp(double)':
tmpxft_00005e2e_00000000-1_krn_dft_funcs_impl2.cudafe1.cpp:(.text+0x0):
multiple definition of `molpro::fixed_exp(double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x0):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl2.o): In function `molpro::max(double,
double)':
tmpxft_00005e2e_00000000-1_krn_dft_funcs_impl2.cudafe1.cpp:(.text+0x1e):
multiple definition of `molpro::max(double, double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x1e):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl3.o): In function
`molpro::fixed_exp(double)':
tmpxft_00006055_00000000-1_krn_dft_funcs_impl3.cudafe1.cpp:(.text+0x0):
multiple definition of `molpro::fixed_exp(double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x0):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl3.o): In function `molpro::max(double,
double)':
tmpxft_00006055_00000000-1_krn_dft_funcs_impl3.cudafe1.cpp:(.text+0x1e):
multiple definition of `molpro::max(double, double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x1e):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl.o): In function
`molpro::fixed_exp(double)':
tmpxft_00006581_00000000-1_krn_dft_funcs_impl.cudafe1.cpp:(.text+0x0):
multiple definition of `molpro::fixed_exp(double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x0):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl.o): In function `molpro::max(double,
double)':
tmpxft_00006581_00000000-1_krn_dft_funcs_impl.cudafe1.cpp:(.text+0x1e):
multiple definition of `molpro::max(double, double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x1e):
first defined here
make[2]: [../bin/molpro.exe] Error 1 (ignored)
failure
../lib/libmolpro.a(krn_dft_funcs_impl2.o): In function
`molpro::fixed_exp(double)':
tmpxft_00005e2e_00000000-1_krn_dft_funcs_impl2.cudafe1.cpp:(.text+0x0):
multiple definition of `molpro::fixed_exp(double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x0):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl2.o): In function `molpro::max(double,
double)':
tmpxft_00005e2e_00000000-1_krn_dft_funcs_impl2.cudafe1.cpp:(.text+0x1e):
multiple definition of `molpro::max(double, double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x1e):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl3.o): In function
`molpro::fixed_exp(double)':
tmpxft_00006055_00000000-1_krn_dft_funcs_impl3.cudafe1.cpp:(.text+0x0):
multiple definition of `molpro::fixed_exp(double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x0):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl3.o): In function `molpro::max(double,
double)':
tmpxft_00006055_00000000-1_krn_dft_funcs_impl3.cudafe1.cpp:(.text+0x1e):
multiple definition of `molpro::max(double, double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x1e):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl.o): In function
`molpro::fixed_exp(double)':
tmpxft_00006581_00000000-1_krn_dft_funcs_impl.cudafe1.cpp:(.text+0x0):
multiple definition of `molpro::fixed_exp(double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x0):
first defined here
../lib/libmolpro.a(krn_dft_funcs_impl.o): In function `molpro::max(double,
double)':
tmpxft_00006581_00000000-1_krn_dft_funcs_impl.cudafe1.cpp:(.text+0x1e):
multiple definition of `molpro::max(double, double)'
../lib/libmolpro.a(krn_dft_funcs_impl1.o):tmpxft_00005afe_00000000-1_krn_dft_funcs_impl1.cudafe1.cpp:(.text+0x1e):
first defined here
make[2]: *** [../bin/molpro.exe] Error 1
make[2]: Leaving directory `/home/hugo/opt/molpro2010.1/src'
make[1]: *** [default] Error 2
make[1]: Leaving directory `/home/hugo/opt/molpro2010.1/src'
make: *** [src] Error 2

Attached is the CONFIG file used.
Any help is appreciated.

Thank you,
Hugo Martiniano
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