1 #######################################################################
2 # Process this file wth autoconf to produce a configure script.
3 #######################################################################
6 AC_INIT(gromacs, 4.0.99_development_20090605, [gmx-users@gromacs.org])
7 AC_CONFIG_SRCDIR(src/gmxlib/3dview.c)
8 AC_CONFIG_AUX_DIR(config)
11 AM_INIT_AUTOMAKE(tar-ustar)
12 AC_PREFIX_DEFAULT(/usr/local/gromacs)
14 AM_CONFIG_HEADER(src/config.h)
15 dnl This is the version info according to the libtool versioning system.
16 dnl It does *not* correspond to the release number.
17 SHARED_VERSION_INFO="5:0:0"
18 AC_SUBST(SHARED_VERSION_INFO)
23 #######################################################################
24 # Simple options and makefile variables
25 #######################################################################
30 [AC_HELP_STRING([--disable-float],
31 [Use double instead of single precision])],, enable_float=yes)
34 [AC_HELP_STRING([--enable-double],
35 [Same effect as --disable-float])],, enable_double=no)
36 if test "$enable_double" = "yes"; then
39 if test "$enable_float" = "no"; then
40 AC_DEFINE(GMX_DOUBLE,,[Compile in double precision])
42 AM_CONDITIONAL([GMX_DOUBLE],[test "$enable_float" = "no"])
47 AC_ARG_ENABLE(fortran,
48 [AC_HELP_STRING([--enable-fortran],
49 [Use Fortran kernels])],,
50 [case "${host_cpu}-${host_os}" in
51 sparc*-solaris* | alpha*-* | rs6000*-aix* | powerpc*-aix* | mips*-irix*) enable_fortran=yes ;;
52 *) enable_fortran=no ;;
54 if test "$enable_fortran" = "yes"; then
55 AC_DEFINE(GMX_FORTRAN,,[Enable Fortran support])
57 # Generic fortran kernels will be turned off below if you enable power6-specific optimization!
58 # always use CC for linking:
59 AC_SUBST(F77LINK,"\$(LINK)")
67 [AC_HELP_STRING([--enable-mpi],
68 [Compile for parallel runs using MPI])],,enable_mpi=no)
72 AC_ARG_ENABLE(mpi-environment,
73 [AC_HELP_STRING([--enable-mpi-environment=VAR],
74 [Only start parallel runs when VAR is set])],,
75 [case "${host_cpu}" in
76 mips*-irix*) enable_mpi_environment="MPI_ENVIRONMENT" ;;
77 *) enable_mpi_environment=no ;;
79 if test "$enable_mpi_environment" != "no"; then
80 AC_DEFINE_UNQUOTED(GMX_CHECK_MPI_ENV,"$enable_mpi_environment",[If defined, only start MPI runs when this variable is set])
84 AC_ARG_ENABLE(apple_64bit,
85 [AC_HELP_STRING([--enable-apple-64bit],
86 [Build 64bit binaries for newer Macs])],,enable_apple_64bit=no)
89 [AC_HELP_STRING([--enable-debug],
90 [Add -g to other command line arguments])],,enable_debug=no)
92 ### IA32 assembly code
93 AC_ARG_ENABLE(ia32_sse,
94 [AC_HELP_STRING([--disable-ia32-sse],
95 [Don't build SSE/SSE2 assembly loops on ia32])],,enable_ia32_sse=yes)
96 case "${host_cpu}-${host_vendor}" in
98 if test "$enable_apple_64bit" = "yes"; then
103 *) enable_ia32_sse=no ;;
106 ### AMD64 assembly code
107 AC_ARG_ENABLE(x86_64_sse,
108 [AC_HELP_STRING([--disable-x86-64-sse],
109 [Don't build SSE assembly loops on X86_64])],,enable_x86_64_sse=yes)
110 case "${host_cpu}-${host_vendor}" in
111 x86_64-* | amd64-*) ;;
113 if test "$enable_apple_64bit" != "yes"; then
114 enable_x86_64_sse=no;
117 *) enable_x86_64_sse=no ;;
121 ### Altivec on powerpc (motorola)
122 AC_ARG_ENABLE(ppc_altivec,
123 [AC_HELP_STRING([--disable-ppc-altivec],
124 [Don't build Altivec loops on PowerPC])],,enable_ppc_altivec=undef)
125 # Power3/4/5 running AIX does not support altivec. We identify this with vendor=IBM.
126 # IBM powerpc 970 boxes run linux, and have vendor=unknown.
127 if test "$enable_ppc_altivec" = "undef"; then
128 case "${host_cpu}-${host_vendor}" in
129 ppc*-ibm* | powerpc*-ibm*) enable_ppc_altivec=no ;;
130 ppc*-* | powerpc*-*) enable_ppc_altivec=yes ;;
131 *) enable_ppc_altivec=no ;;
137 ### ia64 assembly code
138 AC_ARG_ENABLE(ia64_asm,
139 [AC_HELP_STRING([--disable-ia64-asm],
140 [Don't build assembly loops on ia64])],,enable_ia64_asm=yes)
141 case "${host_cpu}" in
143 *) enable_ia64_asm=no ;;
147 # IBM Power6-specific optimization
148 AC_ARG_ENABLE(power6,
149 [AC_HELP_STRING([--enable-power6],
150 [Use IBM Pwr6/PPC440/PPC450-specific F77 kernels])],,enable_power6=no)
151 # Turn off generic fortran loops if we are using power6-specific optimization
152 if test "$enable_power6" = "yes"; then
156 AC_ARG_ENABLE(bluegene,
157 [AC_HELP_STRING([--enable-bluegene],
158 [Build assembly intrinsics kernels on bluegene])],,enable_bluegene=no)
160 ### Enable adress code, this implies GMX_CG_INNERLOOP
161 AC_ARG_ENABLE(adress,
162 [AC_HELP_STRING([--enable-adress],
163 [Build EXPERIMENTAL AdResS code, based on charged group innerloop])],
164 [AC_DEFINE(ADRESS,,[Enable experimental AdResS innerloop])],)
167 ### Optimize for host cpu version
168 AC_ARG_ENABLE(cpu-optimization,
169 [AC_HELP_STRING([--disable-cpu-optimization],
170 [No detection or tuning flags for cpu version])],, enable_cpu_optimization=yes)
173 ### Do software 1/sqrt(x)
174 AC_ARG_ENABLE(software-invsqrt,
175 [AC_HELP_STRING([--disable-software-invsqrt],
176 [No software 1/sqrt (disabled on sgi,ibm,ia64)])],,
177 [case "${host_cpu}-${host_os}" in
178 mips*-irix* | rs6000*-aix* | powerpc*-aix | ia64*-*) enable_software_invsqrt=no ;;
179 *) enable_software_invsqrt=yes ;;
181 if test "$enable_software_invsqrt" = "yes"; then
182 AC_DEFINE(GMX_SOFTWARE_INVSQRT,,[Use the GROMACS software 1/sqrt(x)])
184 AM_CONDITIONAL([GMX_SOFTWARE_INVSQRT],[test "$enable_software_invsqrt" = "yes"])
186 AC_ARG_ENABLE(fahcore,
187 [AC_HELP_STRING([--enable-fahcore],
188 [Create a library with mdrun functionality])],, enable_fahcore=no)
192 # The four options below used to improve code scheduling, but the newest CPUs can usually rearrange
193 # instructions dynamically at runtime, so they might not make much difference now:
196 AC_ARG_ENABLE(all-static,
197 [AC_HELP_STRING([--enable-all-static],
198 [Make completely static binaries])],, enable_all_static=no)
199 # Dont add the -all-static flag until after the compiler test.
202 # FFT libraries - only use one...
204 [AC_HELP_STRING([--with-fft=@<:@fftw3/fftw2/mkl(>=6.0)/fftpack@:>@],
205 [FFT library to use. fftw3 is default, fftpack built in.])],,
208 AC_ARG_ENABLE(fftw-measure,
209 [AC_HELP_STRING([--disable-fftw-measure],
210 [Dont optimize FFTs. This produces binary exactly]
211 [reproducible runs (as the -reprod flag to mdrun),]
212 [and if you are using FFTW on x86 and specified its]
213 [--enable-sse/sse2 flag (NOT default in FFTW!) the]
214 [kernels used are close-to-optimal anyway.])],,
215 enable_fftw_measure=yes)
218 AC_ARG_ENABLE(threads,
219 [AC_HELP_STRING([--enable-threads],
220 [Compile for parallel runs using threads])],,enable_threads=no)
222 # if test "$enable_threads" = "yes"; then
223 # with_threads=pthreads;
227 ### Use external BLAS/LAPACK libraries if the user wants to.
229 AC_ARG_WITH(external_blas,
230 [AC_HELP_STRING([--with-external-blas],
231 [Use system BLAS library (add to LIBS). Automatic on OS X.])],,
233 # default action - check if we are on OS X
234 case "${host_vendor}-${host_os}" in
235 apple-darwin*) with_external_blas="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
236 *) with_external_blas="no" ;;
239 AM_CONDITIONAL([GMX_EXTERNAL_BLAS], [test "$with_external_blas" = "yes"])
242 AC_ARG_WITH(external_lapack,
243 [AC_HELP_STRING([--with-external-lapack],
244 [Use system LAPACK library (add to LIBS). Automatic on OS X.])],,
246 # default action - check if we are on OS X
247 case "${host_vendor}-${host_os}" in
248 apple-darwin*) with_external_lapack="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
249 *) with_external_lapack="no" ;;
252 AM_CONDITIONAL([GMX_EXTERNAL_LAPACK], [test "$with_external_lapack" = "yes"])
257 AC_ARG_WITH(qmmm_gaussian,
258 [AC_HELP_STRING([--without-qmmm-gaussian],
259 [Use modified Gaussian0x for QM-MM (see website)])],,with_qmmm_gaussian=yes)
260 if test "$with_qmmm_gaussian" = "yes"; then
261 AC_DEFINE(GMX_QMMM_GAUSSIAN,,[Use (modified) Gaussian0x for QM-MM calculations])
265 AC_ARG_WITH(qmmm_gamess,
266 [AC_HELP_STRING([--without-qmmm-gamess],
267 [Use modified Gamess-UK for QM-MM (see website)])],,with_qmmm_gamess=no)
268 if test "$with_qmmm_gamess" = "yes"; then
269 AC_DEFINE(GMX_QMMM_GAMESS,,[Use (modified) Gamess-UK for QM-MM calculations])
273 AC_ARG_WITH(qmmm_mopac,
274 [AC_HELP_STRING([--without-qmmm-mopac],
275 [Use modified Mopac 7 for QM-MM (see website)])],,with_qmmm_mopac=no)
276 if test "$with_qmmm_mopac" = "yes"; then
277 AC_DEFINE(GMX_QMMM_MOPAC,,[Use (modified) Mopac 7 for QM-MM calculations])
281 ############################################################
282 # Add some debug info: Who is building, and on what machine?
283 ############################################################
284 AC_DEFINE_UNQUOTED([BUILD_TIME],["`date`"],[Date and time for build])
285 AC_DEFINE_UNQUOTED([BUILD_USER],["`whoami`@`hostname`"],[User doing build])
286 AC_DEFINE_UNQUOTED([BUILD_MACHINE],["`uname -srm`"],[Hardware and OS version for build host])
290 ############################################################
291 # Checks for programs
292 ############################################################
294 # normally we use the default compiler, but on alpha/linux we try the compaq ones first
295 case "${host_cpu}-${host_os}" in
297 cc_names="ccc cc gcc"
298 f77_names="fort f77 g77"
301 cc_names="cc icc xlc gcc"
302 f77_names="f77 ifort xlf xlf77 cf77 fl32 g77 fort77 f90 xlf90 pgf77 cf77 fort fort77 pgf90"
305 # the (non-mpi) c compiler, which is also used for programs executed during build stage
306 AC_PROG_CC( $cc_names )
307 # Check for environment variable CC_FOR_BUILD before overwriting it
308 if test -z "$CC_FOR_BUILD"; then
311 AC_SUBST(CC_FOR_BUILD)
313 if test "$enable_fortran" = "yes"; then
314 AC_PROG_F77( $f77_names )
315 if test -z "$F77"; then
316 AC_MSG_ERROR([No fortran compiler found])
322 # if we are using mpi, also get an MPICC. We cannot set that in the PROG_CC macro
323 # above, since autoconf checks that the created file can be executed. This would
324 # fail on platforms where MPI executables can only be run through a batchqueue.
326 if test "$enable_mpi" = "yes"; then
327 AC_CHECK_PROGS(MPICC, mpxlc mpicc mpcc hcc, $CC)
328 # now change the normal cc to the MPI one - see the comment above.
330 AC_MSG_CHECKING([whether the MPI cc command works]) # be paranoid
331 AC_TRY_LINK([#include <mpi.h>],[int argc; char **argv; MPI_Init(&argc,&argv);],
332 AC_MSG_RESULT([yes]),AC_MSG_ERROR([Cannot compile and link MPI code with $CC]))
333 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
334 AC_DEFINE(GMX_LIB_MPI,,[Use a real MPI library])
336 # not all MPIs support MPI_IN_PLACE:
337 AC_MSG_CHECKING([for MPI_IN_PLACE in collective operations])
343 MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
347 AC_DEFINE(MPI_IN_PLACE_EXISTS,[],[MPI_IN_PLACE available for collective operations])
352 # on the cray xt3 we have to tell autoconf that we
353 # are actually cross-compiling even if the architecture
354 # of host and target are the same. so we enforce
355 # cross-compilation if __QK_USER__ is defined
356 AC_MSG_CHECKING([for catamount])
358 #if defined __QK_USER__
365 AC_DEFINE(GMX_CRAY_XT3,[],[Enable special hacks for Cray XT3])
366 AC_DEFINE(GMX_NO_SYSTEM,[],[Ignore calls to system(3)])
367 AC_DEFINE(GMX_NO_NICE,[],[Ignore calls to nice(3)])
368 AC_DEFINE(GMX_BROKEN_CALLOC,[],[Don't use calloc(3)])
369 extra_LDFLAGS="$extra_LDFLAGS -lgmalloc -lacml"
373 # end of "$enable_mpi" = "yes"
377 AH_TEMPLATE([F77_OR_C_FUNC],
378 [Set to F77_FUNC(name,NAME) if Fortran used, otherwise 'name' for C.])
379 AH_TEMPLATE([F77_OR_C_FUNC_],
380 [Set to F77_FUNC_(name,NAME) if Fortran used, otherwise 'name' for C.])
384 if test "$enable_fortran" = "yes"; then
385 AC_F77_LIBRARY_LDFLAGS
387 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[F77_FUNC(name,NAME)])
388 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[F77_FUNC_(name,NAME)])
390 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[name])
391 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[name])
397 # Needed by libtool scripts?
400 if test "$enable_cpu_optimization" = "yes"; then
408 # We've postponed the threads check because we need to check with the right
410 if test "$enable_threads" = "yes"; then
411 if test "$enable_mpi" = "yes"; then
412 AC_MSG_ERROR([Cannot use both threads and MPI - yet.])
414 # for now we just assume pthreads
415 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
416 LIBS="$PTHREAD_LIBS $LIBS"
417 CFLAGS="$CFLAGS $PTHREAD_CFLAGS"
418 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS"
420 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for thread_mpi multithreading])
421 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
422 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
423 AM_CONDITIONAL(THREAD_PARALLEL,true)
425 AM_CONDITIONAL(THREAD_PARALLEL,false)
431 # Check integer endian
433 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
434 AC_MSG_ERROR([Cannot determine endian in compiled output])])
435 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
438 # Make sure size_t can hold pointers.
439 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
441 AC_MSG_CHECKING([that size_t can hold pointers])
445 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
446 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
450 # Check that SIGUSR1 is defined
452 AC_MSG_CHECKING([for SIGUSR1])
453 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
455 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
456 ],AC_MSG_RESULT([no]))
459 # Check if pipes are supported
461 AC_MSG_CHECKING([for pipes])
462 AC_TRY_COMPILE([#include <stdio.h>],[
463 FILE *pipe=popen("/tmp/pipe","r");
466 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
467 ],AC_MSG_RESULT([no]))
472 # Check floating-point format and endian
484 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
485 # of the broken one we might get from autoconf 2.61.
486 ACX_FUNC_FSEEKO_FIXED
491 ############################################################################
492 # Checks for libraries.
493 ############################################################################
495 # Don't add math library for intel compilers
496 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
497 AC_MSG_NOTICE([Using built-in math library with intel compiler])
499 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
503 # Disable MASS support for now.
509 if test "$enable_float" = "yes"; then
514 ACX_CHECK_FFTW2(fftw,$sizeof_real)
515 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
517 case ${ac_fftw_savedprefix} in
518 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
519 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
520 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
523 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
525 ;; # end of fftw2 check
527 fftw3) # Much simpler check than fftw2
528 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
529 # use mpicc to get includes - cpp isnt always the same compiler.
530 AC_MSG_CHECKING([for fftw3.h])
531 AC_TRY_COMPILE([#include<fftw3.h>],,[
532 # ok, look for library file too
534 if test "$enable_float" = "yes"; then
535 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
537 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
539 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
541 # not ok, echo a warning
543 [Cannot find the default external FFT library (fftw3).
544 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
545 You are STRONGLY recommended to use one of these - fftw is free.
547 Use CPPFLAGS and LDFLAGS if the library is installed in a
548 non-standard location. (see FAQ at http://www.gromacs.org)
550 If you dont care about performance you can also specify 'fftpack'
551 to use a slower set of FFTs built into Gromacs.
552 (Just install FFTW3 unless you really know what you are doing).
559 # Intel Math Kernel Library version 6 and later.
561 AC_MSG_CHECKING([for mkl_dfti.h])
562 AC_TRY_COMPILE([#include<mkl_dfti.h>],,AC_MSG_RESULT(yes),AC_MSG_ERROR([Cannot find mkl_dfti.h header from Intel Math Kernel Library>=6.0.]\
565 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
566 AC_CHECK_LIB([mkl],DftiComputeForward,,
567 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
569 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
573 AC_MSG_WARN([The built-in FFTPACK routines are slow.
574 Are you sure you don't want to use FFTW? It is free and much faster...])
575 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
578 AC_MSG_ERROR([Unknown FFT library])
583 if test "$enable_fftw_measure" != "yes"; then
584 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
588 # check for xtc headers
590 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
593 AC_CHECK_HEADERS([rpc/rpc.h])
594 AC_CHECK_HEADERS([rpc/xdr.h],,,
596 # include <rpc/rpc.h>
599 AC_CHECK_LIB(nsl,xdr_float)
604 #error NO rpc.h header
609 #error No xdr.h header
611 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
613 if test "$have_xdr" != "yes"; then
614 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
615 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
621 ########################################################################
622 # Checks for header files and types
623 ########################################################################
625 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
626 AC_CHECK_HEADERS(unistd.h)
627 AC_CHECK_HEADERS(sys/types.h)
628 AC_CHECK_HEADERS(sys/time.h)
631 # Checks for additional and/or optional functions or libraries.
638 AC_CHECK_FUNCS(strcasecmp)
639 AC_CHECK_FUNCS(strdup)
640 AC_CHECK_FUNCS(gettimeofday)
641 AC_CHECK_FUNCS(isnan)
642 AC_CHECK_FUNCS(_isnan)
644 # check for bool (must come late, since CFLAGS/includes might affect it)
645 AC_CHECK_TYPES([bool])
652 # Check integer sizes, set to zero if e.g. long long is not supported.
653 # (Note: this must come *after* type checks for the corresponding types!)
656 AC_CHECK_SIZEOF(long int)
657 AC_CHECK_SIZEOF(long long int)
658 AC_CHECK_SIZEOF(off_t)
659 AC_CHECK_SIZEOF(void*)
666 if test "$no_x" != "yes"; then
667 LIBS="$X_LIBS $LIBS $X_PRE_LIBS -lX11 $X_EXTRA_LIBS"
668 INCLUDES="$INCLUDES $X_CFLAGS"
669 AM_CONDITIONAL(USE_X11,true)
671 AM_CONDITIONAL(USE_X11,false)
674 # GNU Scientific Library or not
676 [ --with-gsl Link to the GNU scientific library, enables extra functions in analysis],,with_gsl=no)
679 if test "$with_gsl" = "yes"; then
680 ac_save_LDFLAGS="$LDFLAGS"
681 AC_CHECK_HEADERS([gsl/gsl_version.h],[
682 # header found, check for libraries
683 AC_CHECK_LIB(gslcblas,main,[
684 LDFLAGS="$ac_save_LDFLAGS -lgslcblas"
685 # gslcblas library found, check main lib
686 AC_CHECK_LIB(gsl,main)])])
692 [ --without-xml do not link to the xml2 library, disallows the use of certain file formats],,with_xml=yes)
695 # Check for libxml2, but it is optional, so dont stop
697 if test "$with_xml" = "yes"; then
698 ac_save_CPPFLAGS="$CPPFLAGS"
699 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
700 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
701 if test "$ac_cv_lib_xml2_main" = "yes"; then
702 INCLUDES="$INCLUDES -I/usr/include/libxml2"
705 CPPFLAGS="$ac_save_CPPFLAGS"
709 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
710 # and we need -L/usr/ucblib to find libucb... (stupid OS)
711 # On e.g. ibm the mass libraries must come before -lm...
712 case "${host_cpu}-${host_os}" in
715 LDFLAGS="$LDFLAGS -L/usr/ucblib"
717 *) LIBS="$LIBS $FLIBS" ;;
721 # add the Accelerate framework if enabled above.
722 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
723 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
731 # Checks for typedefs, structures, and compiler characteristics.
737 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
738 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
739 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
742 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
743 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
744 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
746 # Use 64-bit registers (rsp/rbp) on x86_64
748 if test "$enable_x86_64_sse" = "yes"; then
749 cat > conftestasm.s << EOF
755 cat > conftestasm.s << EOF
761 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
762 if test -f conftestasm.o; then
766 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
770 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
773 # ok, cc understands assembly.
775 # If we are using double precision we need SSE2
776 if test "$enable_float" = "no"; then
778 if test "$enable_ia32_sse" = "yes"; then
779 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
780 cat > conftest.s << EOF
783 movapd 32(%esi,%edx,8),%xmm4
787 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
791 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
793 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
795 # test SSE2 on X86_64:
796 if test "$enable_x86_64_sse" = "yes"; then
797 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
798 cat > conftest.s << EOF
801 movapd 32(%rsi,%rdx,8),%xmm4
805 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
809 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
811 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
814 # end of double precision testing, now do single.
815 if test "$enable_ia32_sse" = "yes"; then
816 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
817 cat > conftest.s << EOF
820 movaps 32(%esi,%edx,8),%xmm4
824 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
828 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
830 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
832 # test SSE2 on X86_64:
833 if test "$enable_x86_64_sse" = "yes"; then
834 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
835 cat > conftest.s << EOF
838 movaps 32(%rsi,%rdx,8),%xmm4
842 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
846 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
848 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
854 # Test stuff for ia64 assembly
856 # Nothing to test right now.
860 # Test altivec support.
862 if test "$enable_ppc_altivec" = "yes"; then
863 if test "$enable_float" = "no"; then
864 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
865 enable_ppc_altivec=no
867 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
868 # should NOT do it after using -faltivec. Go figure...
871 # do nothing on Apple systems
874 AC_CHECK_HEADERS([altivec.h])
878 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
885 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
887 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
888 [you can get a huge performance gain by using an altivec-enabled compiler.]
889 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
890 [GCC, you need at least version 4.0])
891 enable_ppc_altivec=no])
895 if test "$enable_ia64_asm" = "yes"; then
896 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
897 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
898 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
901 if test "$enable_bluegene" = "yes"; then
902 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
906 # Add the appropriate assembly loops
908 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
909 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
910 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
911 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
912 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
913 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
914 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
915 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
916 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
920 # Check integer endian
922 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
923 AC_MSG_ERROR([Cannot determine endian in compiled output])])
924 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
928 case "${host_cpu}" in
930 # Check if inline assembly works
931 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
932 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
933 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
934 # Check for MSVC inline assembly
935 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
936 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
937 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
947 ########################################################################
949 ########################################################################
953 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
955 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
956 # libgmx single prec, no mpi.
957 # libgmx_d double prec, no mpi.
958 # libgmx_mpi single prec, mpi.
959 # libgmx_mpi_d double prec, mpi.
960 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
961 # ones upon installation if that is the only version available.
963 if test "$enable_mpi" = "yes"; then
966 if test "$enable_float" = "no"; then
967 LIBSUFFIX="${LIBSUFFIX}_d"
971 # Unless the user has explicitly requested a prefix/suffix/transform, we
972 # use _d on double precision files. Don't add anything for mpi, but at the
973 # end we tell the user it is possible and smart to do in some cases!
974 if test "$program_transform_name" = "s,x,x,"; then
975 name_transform_provided=no;
976 if test "$enable_float" = "no"; then
977 program_transform_name="s,\$\$,_d,"
980 name_transform_provided=yes;
984 # Use a variable for RPM - this way it can be
985 # overridden with make RPM=rpm3 rpm
989 if test "$enable_fahcore" = "yes"; then
990 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
991 if test "$enable_mpi" = "yes"; then
992 CFLAGS="$CFLAGS -DMPI"
995 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
998 if test "$enable_all_static" = "yes"; then
999 LDFLAGS="$LDFLAGS -all-static"
1002 # we have asm source, so this is necessary for automake 1.6
1009 AC_CONFIG_FILES([ Makefile ])
1010 AC_CONFIG_FILES([ src/Makefile ])
1011 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1012 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1013 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1014 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1015 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1016 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1017 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1018 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1019 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1020 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1021 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1022 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1023 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1024 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1025 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1026 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1027 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1028 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1029 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1030 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1031 AC_CONFIG_FILES([ include/Makefile ])
1032 AC_CONFIG_FILES([ include/types/Makefile ])
1033 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1034 AC_CONFIG_FILES([ src/kernel/Makefile ])
1035 AC_CONFIG_FILES([ src/tools/Makefile ])
1036 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1037 AC_CONFIG_FILES([ src/contrib/Makefile ])
1038 AC_CONFIG_FILES([ scripts/Makefile ])
1039 AC_CONFIG_FILES([ admin/Makefile ])
1040 AC_CONFIG_FILES([ share/Makefile ])
1041 AC_CONFIG_FILES([ share/tutor/Makefile ])
1042 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1043 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1044 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1045 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1046 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1047 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1048 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1049 AC_CONFIG_FILES([ share/template/Makefile ])
1050 AC_CONFIG_FILES([ share/top/Makefile ])
1051 AC_CONFIG_FILES([ share/html/Makefile ])
1052 AC_CONFIG_FILES([ share/html/images/Makefile ])
1053 AC_CONFIG_FILES([ share/html/online/Makefile ])
1054 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1063 #########################################################
1064 # Echo some important info, to avoid stupid mistakes
1067 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1069 echo "* You are compiling a double precision version of Gromacs -"
1070 echo " program names will be suffixed with _d to avoid overwriting single"
1071 echo " precision files. You can override it with --program-suffix"
1074 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1076 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1077 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1078 echo " versions. This is useful e.g. on supercomputers where you usually"
1079 echo " cannot run MPI-linked programs on the login node."
1080 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1081 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1082 echo " installed you can issue make mdrun; make install-mdrun."
1085 if test "$host_vendor" = "apple" -a "$enable_apple_64bit" = "no"; then
1087 echo "* Did you know that you can compile a 64-bit version of Gromacs to improve"
1088 echo " performance on recent Intel Macs? You need to install a 64-bit version"
1089 echo " of FFTW first (add -m64 to CFLAGS, or download it from the Gromacs site)"
1090 echo " after which you can simply specify --enable-apple-64bit to this script."
1093 if test "$enable_shared" = "no"; then
1095 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1096 echo " the binaries might be less portable. Why not try --enable-shared ?"