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><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>
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 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>