[gmx-users] Gromacs compilation

[Mark Abraham]

On 10/08/2011 4:58 AM, Anthony Cruz Balberdi wrote:
> Dear User:
>
> I compiled GROMACS with OPEN64 without problems, Now I want to compile 
> it using the ACML libraries to compare the performance

mdrun will be identical. Several tools would improve.

>
> How I can compile gromacs using the ACML libraries?
> I tried:
>
> ./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
>
> but it give me the following error:
>
> 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
> L4.4.0/open64_64/lib 
> -I/home/acruz/bin/GROMACS_SUITE/FFTW3.3_open64_sse2/include  
> conftest.c -lacml >&5
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `s_cmp'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `vcos'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `_F90_STOP'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `_FWF'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `vcosf'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `s_cat'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `__powii'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `__powdi'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `s_copy'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `_FRF'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `__powri'
> /home/acruz/bin/GROMACS_SUITE/ACML4.4.0/open64_64/lib/libacml.so: 
> undefined reference to `_index90'

Looks like you're omitting some linking libraries ACML requires. Check 
out its documentation and amend
your LIBS value.

Mark

> collect2: ld returned 1 exit status
> configure:4434: $? = 1
> configure:4471: result:
> configure: failed program was:
> | /* confdefs.h */
> | #define PACKAGE_NAME "gromacs"
> | #define PACKAGE_TARNAME "gromacs"
> | #define PACKAGE_VERSION "4.5.4"
> | #define PACKAGE_STRING "gromacs 4.5.4"
> | #define PACKAGE_BUGREPORT "gmx-users at gromacs.org 
> <mailto:gmx-users at gromacs.org>"
> | #define PACKAGE_URL ""
> | #define PACKAGE "gromacs"
> | #define VERSION "4.5.4"
> | #define GMX_SOFTWARE_INVSQRT /**/
> | #define GMX_QMMM_GAUSSIAN /**/
> | #define GMX_QMMM_ORCA /**/
> | #define BUILD_TIME "Tue Aug  9 14:22:58 EDT 2011"
> | #define BUILD_USER "acruz at micro1"
> | #define BUILD_MACHINE "Linux 2.6.34.7-0.5-desktop x86_64"
> | /* end confdefs.h.  */
> | #include <stdio.h>
> | int
> | main ()
> | {
> | FILE *f = fopen ("conftest.out", "w");
> |  return ferror (f) || fclose (f) != 0;
> |
> |   ;
> |   return 0;
> | }
> configure:4477: error: in 
> `/home/acruz/bin/GROMACS_SUITE/development/gromacs-4.5.4':
> configure:4481: error: C compiler cannot create executables
> See `config.log' for more details.
>
> How I could solve the problem?
>
> Best regards,
>
> Anthony Cruz
>
>

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