[gmx-users] Gromacs compilation

[Anthony Cruz Balberdi]

Dear User:

I compiled GROMACS with OPEN64 without problems, Now I want to compile it
using the ACML libraries to compare the performance

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'
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"

| #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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