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On 10/08/2011 4:58 AM, Anthony Cruz Balberdi wrote:
<blockquote
cite="mid:CALJvA5O3qMikzSic-5bDEm_xrcH5smhWZfE9c4ewZUvHwLK+Cw@mail.gmail.com"
type="cite">Dear User:<br>
<br>
I compiled GROMACS with OPEN64 without problems, Now I want to
compile it using the ACML libraries to compare the performance<br>
</blockquote>
<br>
mdrun will be identical. Several tools would improve.<br>
<br>
<blockquote
cite="mid:CALJvA5O3qMikzSic-5bDEm_xrcH5smhWZfE9c4ewZUvHwLK+Cw@mail.gmail.com"
type="cite"><br>
How I can compile gromacs using the ACML libraries?<br>
I tried:<br>
<br>
./configure CC=opencc CXX=openCC F77=openf90 CFLAGS="-O3
-OPT:Ofast -march=barcelona
-LGROMACS_SUITE/FFTW3.3_open64_sse2/lib
-LGROMACS_SUITE/ACML4.4.0/open64_64/lib"
CPPFLAGS=-IGROMACS_SUITE/FFTW3.3_open64_sse2/include
--with-fft=fftw3 --with-external-lapack --with-external-blas
LIBS=-lacml<br>
<br>
but it give me the following error:<br>
<br>
configure:4430: opencc -O3 -OPT:Ofast -march=barcelona
-L/home/acruz/bin/GROMACS_SUITE/FFTW3.3_open64_sse2/lib
-L/home/acruz/bin/GROMACS_SUITE/ACM<br>
L4.4.0/open64_64/lib
-I/home/acruz/bin/GROMACS_SUITE/FFTW3.3_open64_sse2/include
conftest.c -lacml >&5<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `s_cmp'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `vcos'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `_F90_STOP'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `_FWF'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `vcosf'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `s_cat'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `__powii'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `__powdi'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `s_copy'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `_FRF'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `__powri'<br>
/home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so:
undefined reference to `_index90'<br>
</blockquote>
<br>
Looks like you're omitting some linking libraries ACML requires.
Check out its documentation and amend<br>
your LIBS value.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CALJvA5O3qMikzSic-5bDEm_xrcH5smhWZfE9c4ewZUvHwLK+Cw@mail.gmail.com"
type="cite">
collect2: ld returned 1 exit status<br>
configure:4434: $? = 1<br>
configure:4471: result:<br>
configure: failed program was:<br>
| /* confdefs.h
*/
<br>
| #define PACKAGE_NAME
"gromacs"
<br>
| #define PACKAGE_TARNAME
"gromacs"
<br>
| #define PACKAGE_VERSION
"4.5.4"
<br>
| #define PACKAGE_STRING "gromacs
4.5.4"
<br>
| #define PACKAGE_BUGREPORT "<a moz-do-not-send="true"
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>"
<br>
| #define PACKAGE_URL
""
<br>
| #define PACKAGE
"gromacs"
<br>
| #define VERSION
"4.5.4"
<br>
| #define GMX_SOFTWARE_INVSQRT
/**/
<br>
| #define GMX_QMMM_GAUSSIAN
/**/
<br>
| #define GMX_QMMM_ORCA
/**/
<br>
| #define BUILD_TIME "Tue Aug 9 14:22:58 EDT
2011"
<br>
| #define BUILD_USER
"acruz@micro1"
<br>
| #define BUILD_MACHINE "Linux 2.6.34.7-0.5-desktop
x86_64"
<br>
| /* end confdefs.h.
*/
<br>
| #include
<stdio.h>
<br>
|
int
<br>
| main
()
<br>
|
{
<br>
| FILE *f = fopen ("conftest.out",
"w");
<br>
| return ferror (f) || fclose (f) !=
0;
<br>
|
<br>
|
;
<br>
| return
0;
<br>
|
}
<br>
configure:4477: error: in
`/home/acruz/bin/GROMACS_SUITE/development/gromacs-4.5.4':
<br>
configure:4481: error: C compiler cannot create
executables
<br>
See `config.log' for more
details.
<br>
<br>
How I could solve the problem?<br>
<br>
Best regards,<br>
<br>
Anthony Cruz<br>
<br>
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<br>
</blockquote>
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