1 #######################################################################
2 # Process this file wth autoconf to produce a configure script.
3 #######################################################################
6 AC_INIT(gromacs, 4.0.99-dev-20100305, [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 #######################################################################
27 # This is currently not defined by CMake, because it's tricky to generate
28 # version.h portably (the autoconf rules for it are in src/gmxlib/Makefile.am).
29 AC_DEFINE(USE_VERSION_H,,[Use the version string from generated version.h])
33 [AC_HELP_STRING([--disable-float],
34 [Use double instead of single precision])],, enable_float=yes)
37 [AC_HELP_STRING([--enable-double],
38 [Same effect as --disable-float])],, enable_double=no)
39 if test "$enable_double" = "yes"; then
42 if test "$enable_float" = "no"; then
43 AC_DEFINE(GMX_DOUBLE,,[Compile in double precision])
45 AM_CONDITIONAL([GMX_DOUBLE],[test "$enable_float" = "no"])
50 AC_ARG_ENABLE(fortran,
51 [AC_HELP_STRING([--enable-fortran],
52 [Use Fortran kernels])],,
53 [case "${host_cpu}-${host_os}" in
54 sparc*-solaris* | alpha*-* | rs6000*-aix* | powerpc*-aix* | mips*-irix*) enable_fortran=yes ;;
55 *) enable_fortran=no ;;
57 if test "$enable_fortran" = "yes"; then
58 AC_DEFINE(GMX_FORTRAN,,[Enable Fortran support])
60 # Generic fortran kernels will be turned off below if you enable power6-specific optimization!
61 # always use CC for linking:
62 AC_SUBST(F77LINK,"\$(LINK)")
70 [AC_HELP_STRING([--enable-mpi],
71 [Compile for parallel runs using MPI]
72 [(instead of threads)])],,enable_mpi=no)
76 AC_ARG_ENABLE(mpi-environment,
77 [AC_HELP_STRING([--enable-mpi-environment=VAR],
78 [Only start parallel runs when VAR is set])],,
79 [case "${host_cpu}" in
80 mips*-irix*) enable_mpi_environment="MPI_ENVIRONMENT" ;;
81 *) enable_mpi_environment=no ;;
83 if test "$enable_mpi_environment" != "no"; then
84 AC_DEFINE_UNQUOTED(GMX_CHECK_MPI_ENV,"$enable_mpi_environment",[If defined, only start MPI runs when this variable is set])
88 AC_ARG_ENABLE(mpi-in-place,
89 [AC_HELP_STRING([--disable-mpi-in-place],
90 [Disable MPI_IN_PLACE. For MPI implementations]
91 [that have broken support for it ]
92 [(some versions of MPICH, for example).])],, enable_mpi_in_place=yes)
97 [AC_HELP_STRING([--enable-debug],
98 [Add -g to other command line arguments])],,enable_debug=no)
100 ### IA32 assembly code
101 AC_ARG_ENABLE(ia32_sse,
102 [AC_HELP_STRING([--disable-ia32-sse],
103 [Don't build SSE/SSE2 assembly loops on ia32])],,enable_ia32_sse=yes)
105 case "${host_cpu}-${host_vendor}" in
107 *) enable_ia32_sse=no ;;
110 ### AMD64 assembly code
111 AC_ARG_ENABLE(x86_64_sse,
112 [AC_HELP_STRING([--disable-x86-64-sse],
113 [Don't build SSE assembly loops on X86_64])],,enable_x86_64_sse=yes)
114 case "${host_cpu}-${host_vendor}" in
115 x86_64-* | amd64-*) ;;
117 *) enable_x86_64_sse=no ;;
121 ### Altivec on powerpc (motorola)
122 AC_ARG_ENABLE(ppc_altivec,
123 [AC_HELP_STRING([--disable-ppc-altivec],
124 [Don't build Altivec loops on PowerPC])],,enable_ppc_altivec=undef)
125 # Power3/4/5 running AIX does not support altivec. We identify this with vendor=IBM.
126 # IBM powerpc 970 boxes run linux, and have vendor=unknown.
127 if test "$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)
161 ### Optimize for host cpu version
162 AC_ARG_ENABLE(cpu-optimization,
163 [AC_HELP_STRING([--disable-cpu-optimization],
164 [No detection or tuning flags for cpu version])],, enable_cpu_optimization=yes)
167 ### Do software 1/sqrt(x)
168 AC_ARG_ENABLE(software-invsqrt,
169 [AC_HELP_STRING([--disable-software-invsqrt],
170 [No software 1/sqrt (disabled on sgi,ibm,ia64)])],,
171 [case "${host_cpu}-${host_os}" in
172 mips*-irix* | rs6000*-aix* | powerpc*-aix | ia64*-*) enable_software_invsqrt=no ;;
173 *) enable_software_invsqrt=yes ;;
175 if test "$enable_software_invsqrt" = "yes"; then
176 AC_DEFINE(GMX_SOFTWARE_INVSQRT,,[Use the GROMACS software 1/sqrt(x)])
178 AM_CONDITIONAL([GMX_SOFTWARE_INVSQRT],[test "$enable_software_invsqrt" = "yes"])
180 AC_ARG_ENABLE(fahcore,
181 [AC_HELP_STRING([--enable-fahcore],
182 [Create a library with mdrun functionality])],, enable_fahcore=no)
186 # The four options below used to improve code scheduling, but the newest CPUs can usually rearrange
187 # instructions dynamically at runtime, so they might not make much difference now:
190 AC_ARG_ENABLE(all-static,
191 [AC_HELP_STRING([--enable-all-static],
192 [Make completely static binaries])],, enable_all_static=no)
193 # Dont add the -all-static flag until after the compiler test.
196 # FFT libraries - only use one...
198 [AC_HELP_STRING([--with-fft=@<:@fftw3/fftw2/mkl(>=6.0)/fftpack@:>@],
199 [FFT library to use. fftw3 is default, fftpack built in.])],,
202 AC_ARG_ENABLE(fftw-measure,
203 [AC_HELP_STRING([--disable-fftw-measure],
204 [Dont optimize FFTs. This produces binary exactly]
205 [reproducible runs (as the -reprod flag to mdrun),]
206 [and if you are using FFTW on x86 and specified its]
207 [--enable-sse/sse2 flag (NOT default in FFTW!) the]
208 [kernels used are close-to-optimal anyway.])],,
209 enable_fftw_measure=yes)
212 AC_ARG_ENABLE(threads,
213 [AC_HELP_STRING([--disable-threads],
214 [Disable parallel runs using threads])],,enable_threads=yes)
217 ### Use external BLAS/LAPACK libraries if the user wants to.
219 AC_ARG_WITH(external_blas,
220 [AC_HELP_STRING([--with-external-blas],
221 [Use system BLAS library (add to LIBS). Automatic on OS X.])],,
223 # default action - check if we are on OS X
224 case "${host_vendor}-${host_os}" in
225 apple-darwin*) with_external_blas="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
226 *) with_external_blas="no" ;;
229 AM_CONDITIONAL([GMX_EXTERNAL_BLAS], [test "$with_external_blas" = "yes"])
232 AC_ARG_WITH(external_lapack,
233 [AC_HELP_STRING([--with-external-lapack],
234 [Use system LAPACK library (add to LIBS). Automatic on OS X.])],,
236 # default action - check if we are on OS X
237 case "${host_vendor}-${host_os}" in
238 apple-darwin*) with_external_lapack="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
239 *) with_external_lapack="no" ;;
242 AM_CONDITIONAL([GMX_EXTERNAL_LAPACK], [test "$with_external_lapack" = "yes"])
247 AC_ARG_WITH(qmmm_gaussian,
248 [AC_HELP_STRING([--without-qmmm-gaussian],
249 [Use modified Gaussian0x for QM-MM (see website)])],,with_qmmm_gaussian=yes)
250 if test "$with_qmmm_gaussian" = "yes"; then
251 AC_DEFINE(GMX_QMMM_GAUSSIAN,,[Use (modified) Gaussian0x for QM-MM calculations])
255 AC_ARG_WITH(qmmm_gamess,
256 [AC_HELP_STRING([--without-qmmm-gamess],
257 [Use modified Gamess-UK for QM-MM (see website)])],,with_qmmm_gamess=no)
258 if test "$with_qmmm_gamess" = "yes"; then
259 AC_DEFINE(GMX_QMMM_GAMESS,,[Use (modified) Gamess-UK for QM-MM calculations])
263 AC_ARG_WITH(qmmm_mopac,
264 [AC_HELP_STRING([--without-qmmm-mopac],
265 [Use modified Mopac 7 for QM-MM (see website)])],,with_qmmm_mopac=no)
266 if test "$with_qmmm_mopac" = "yes"; then
267 AC_DEFINE(GMX_QMMM_MOPAC,,[Use (modified) Mopac 7 for QM-MM calculations])
271 [AC_HELP_STRING([--without-dlopen],
272 [do not compile with dlopen, needed to read VMD]
273 [supported file formats])],,with_dlopen=yes)
279 ############################################################
280 # Add some debug info: Who is building, and on what machine?
281 ############################################################
282 AC_DEFINE_UNQUOTED([BUILD_TIME],["`date`"],[Date and time for build])
283 AC_DEFINE_UNQUOTED([BUILD_USER],["`whoami`@`hostname`"],[User doing build])
284 AC_DEFINE_UNQUOTED([BUILD_MACHINE],["`uname -srm`"],[Hardware and OS version for build host])
288 ############################################################
289 # Checks for programs
290 ############################################################
292 # normally we use the default compiler, but on alpha/linux we try the compaq ones first
293 case "${host_cpu}-${host_os}" in
295 cc_names="ccc cc gcc"
296 f77_names="fort f77 g77"
299 cc_names="cc icc xlc gcc"
300 f77_names="f77 ifort xlf xlf77 cf77 fl32 g77 fort77 f90 xlf90 pgf77 cf77 fort fort77 pgf90"
303 # the (non-mpi) c compiler, which is also used for programs executed during build stage
304 AC_PROG_CC( $cc_names )
305 # Check for environment variable CC_FOR_BUILD before overwriting it
306 if test -z "$CC_FOR_BUILD"; then
309 AC_SUBST(CC_FOR_BUILD)
311 if test "$enable_fortran" = "yes"; then
312 AC_PROG_F77( $f77_names )
313 if test -z "$F77"; then
314 AC_MSG_ERROR([No fortran compiler found])
320 # if we are using mpi, also get an MPICC. We cannot set that in the PROG_CC macro
321 # above, since autoconf checks that the created file can be executed. This would
322 # fail on platforms where MPI executables can only be run through a batchqueue.
324 if test "$enable_mpi" = "yes"; then
326 AC_CHECK_PROGS(MPICC, mpxlc mpicc mpcc hcc, $CC)
327 # 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 $CC]))
333 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
334 AC_DEFINE(GMX_LIB_MPI,,[Use a real MPI library])
336 if test "$enable_mpi_in_place" = "yes"; then
337 # not all MPIs support MPI_IN_PLACE:
338 AC_MSG_CHECKING([for MPI_IN_PLACE in collective operations])
344 MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
348 AC_DEFINE(MPI_IN_PLACE_EXISTS,[],[MPI_IN_PLACE available for collective operations])
354 # on the cray xt3 we have to tell autoconf that we
355 # are actually cross-compiling even if the architecture
356 # of host and target are the same. so we enforce
357 # cross-compilation if __QK_USER__ is defined
358 AC_MSG_CHECKING([for catamount])
360 #if defined __QK_USER__
367 AC_DEFINE(GMX_CRAY_XT3,[],[Enable special hacks for Cray XT3])
368 AC_DEFINE(GMX_NO_SYSTEM,[],[Ignore calls to system(3)])
369 AC_DEFINE(GMX_NO_NICE,[],[Ignore calls to nice(3)])
370 AC_DEFINE(GMX_BROKEN_CALLOC,[],[Don't use calloc(3)])
371 extra_LDFLAGS="$extra_LDFLAGS -lgmalloc -lacml"
375 # end of "$enable_mpi" = "yes"
379 AH_TEMPLATE([F77_OR_C_FUNC],
380 [Set to F77_FUNC(name,NAME) if Fortran used, otherwise 'name' for C.])
381 AH_TEMPLATE([F77_OR_C_FUNC_],
382 [Set to F77_FUNC_(name,NAME) if Fortran used, otherwise 'name' for C.])
386 if test "$enable_fortran" = "yes"; then
387 AC_F77_LIBRARY_LDFLAGS
389 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[F77_FUNC(name,NAME)])
390 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[F77_FUNC_(name,NAME)])
392 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[name])
393 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[name])
399 # Needed by libtool scripts?
402 if test "$enable_cpu_optimization" = "yes"; then
410 # We've postponed the threads check because we need to check with the right
412 if test "$enable_threads" = "yes"; then
413 if test "$enable_mpi" = "yes"; then
414 AC_MSG_ERROR([Cannot use both threads and MPI - yet.])
416 if test "$with_fft" = "fftw2"; then
417 AC_MSG_ERROR([fftw2 can't be used with threads. Use fftw3 or mkl.])
419 AC_CHECK_HEADERS(unistd.h)
420 AC_CHECK_HEADERS(sys/time.h)
421 AC_CHECK_HEADERS(sched.h)
422 AC_CHECK_FUNCS(sysconf)
424 # for now we just assume pthreads
425 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
426 LIBS="$PTHREAD_LIBS $LIBS"
427 CFLAGS="$CFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
428 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
430 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for thread_mpi multithreading])
433 AC_ARG_ENABLE(tmpi-profiling,
434 [AC_HELP_STRING([--enable-tmpi-profiling],
435 [Enables profiling of thread_mpi calls and wait times])],,
436 enable_tmpi_profiling=no)
437 if test "x$enable_tmpi_profiling" = "xyes"; then
438 AC_DEFINE(TMPI_PROFILE,,[Enable profiling for call and wait times])
442 AC_MSG_CHECKING(if atomic operations are supported)
444 CXXFLAGS_RET="$CXXFLAGS"
445 CFLAGS="$CFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
446 CXXFLAGS="$CXXFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
447 # this sets a variable 'tmpi_atomics' to 'yes' if there are atomics.
448 AC_COMPILE_IFELSE([#include "thread_mpi/atomic.h" ],
449 [AC_MSG_RESULT(yes); tmpi_atomics=yes],
453 This compiler+CPU combination doesn't have working atomics.
454 Thread support will be unbearably slow: disable threads.
456 Atomics should work on all but the most obscure CPU+compiler combinations;
457 if your system is not obscure -- like, for example, x86 with gcc -- please
458 contact the developers.
459 ]); tmpi_atomics=no])
461 CXXFLAGS="$CXXFLAGS_RET"
463 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
464 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
465 AM_CONDITIONAL(THREAD_PARALLEL,true)
467 AM_CONDITIONAL(THREAD_PARALLEL,false)
473 # Check integer endian
475 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
476 AC_MSG_ERROR([Cannot determine endian in compiled output])])
477 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
480 # Make sure size_t can hold pointers.
481 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
483 AC_MSG_CHECKING([that size_t can hold pointers])
487 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
488 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
492 # Check that SIGUSR1 is defined
494 AC_MSG_CHECKING([for SIGUSR1])
495 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
497 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
498 ],AC_MSG_RESULT([no]))
501 # Check if pipes are supported
503 AC_MSG_CHECKING([for pipes])
504 AC_TRY_COMPILE([#include <stdio.h>],[
505 FILE *pipe=popen("/tmp/pipe","r");
508 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
509 ],AC_MSG_RESULT([no]))
514 # Check floating-point format and endian
526 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
527 # of the broken one we might get from autoconf 2.61.
528 ACX_FUNC_FSEEKO_FIXED
533 ############################################################################
534 # Checks for libraries.
535 ############################################################################
537 # Don't add math library for intel compilers
538 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
539 AC_MSG_NOTICE([Using built-in math library with intel compiler])
541 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
545 # Disable MASS support for now.
551 if test "$enable_float" = "yes"; then
556 ACX_CHECK_FFTW2(fftw,$sizeof_real)
557 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
559 case ${ac_fftw_savedprefix} in
560 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
561 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
562 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
565 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
567 ;; # end of fftw2 check
569 fftw3) # Much simpler check than fftw2
570 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
571 # use mpicc to get includes - cpp isnt always the same compiler.
572 AC_MSG_CHECKING([for fftw3.h])
573 AC_TRY_COMPILE([#include<fftw3.h>],,[
574 # ok, look for library file too
576 if test "$enable_float" = "yes"; then
577 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
580 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
583 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
585 # not ok, echo a warning
587 [Cannot find the default external FFT library (fftw3).
588 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
589 You are STRONGLY recommended to use one of these - fftw is free.
591 Use CPPFLAGS and LDFLAGS if the library is installed in a
592 non-standard location. (see FAQ at http://www.gromacs.org)
594 If you dont care about performance you can also specify 'fftpack'
595 to use a slower set of FFTs built into Gromacs.
596 (Just install FFTW3 unless you really know what you are doing).
604 # Intel Math Kernel Library version 6 and later.
606 AC_MSG_CHECKING([for mkl_dfti.h])
607 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.]\
610 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
611 # AC_CHECK_LIB([mkl],DftiComputeForward,,
612 # AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
613 # first check for older MKLs
614 AC_CHECK_LIB([mkl],DftiComputeForward,,[have_mkl="no"])
615 if test "$have_mkl" == "no"; then
616 # we assume it's a new MKL
617 LIBS="$LIBS -liomp5 -lmkl_sequential -lmkl_core"
618 LMKL=" -liomp5 -lmkl_sequential -lmkl_core"
619 AC_CHECK_LIB([mkl_intel_lp64],DftiComputeForward,,[have_mkl10_64="no"])
620 if test "$have_mkl10_64" == "no"; then
621 AC_CHECK_LIB([mkl_intel],DftiComputeForward,,[have_mkl10_32="no"])
622 if test "$have_mkl10_32" == "no"; then
623 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0])
627 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
632 AC_MSG_WARN([The built-in FFTPACK routines are slow.
633 Are you sure you don't want to use FFTW? It is free and much faster...])
634 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
637 AC_MSG_ERROR([Unknown FFT library])
642 if test "$enable_fftw_measure" != "yes"; then
643 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
647 # check for xtc headers
649 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
652 AC_CHECK_HEADERS([rpc/rpc.h])
653 AC_CHECK_HEADERS([rpc/xdr.h],,,
655 # include <rpc/rpc.h>
658 AC_CHECK_LIB(nsl,xdr_float)
663 #error NO rpc.h header
668 #error No xdr.h header
670 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
672 if test "$have_xdr" != "yes"; then
673 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
674 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
680 ########################################################################
681 # Checks for header files and types
682 ########################################################################
684 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
685 AC_CHECK_HEADERS(unistd.h)
686 AC_CHECK_HEADERS(sys/types.h)
687 AC_CHECK_HEADERS(sys/time.h)
688 AC_CHECK_HEADERS(dirent.h)
689 AC_CHECK_HEADERS(regex.h,,[AC_MSG_WARN(
691 Regular expression matching in selections will be disabled.
692 Selections still work, but the default groups can differ from
693 those obtained with regular expressions enabled.
694 Consider installing the regular expression library from GNU libc.])])
697 # Checks for additional and/or optional functions or libraries.
704 AC_CHECK_FUNCS(strcasecmp)
705 AC_CHECK_FUNCS(strdup)
706 AC_CHECK_FUNCS(gettimeofday)
707 AC_CHECK_FUNCS(isnan)
708 AC_CHECK_FUNCS(_isnan)
709 AC_CHECK_FUNCS(isfinite)
710 AC_CHECK_FUNCS(_isfinite)
712 # check for bool (must come late, since CFLAGS/includes might affect it)
713 AC_CHECK_TYPES([bool])
720 # Check integer sizes, set to zero if e.g. long long is not supported.
721 # (Note: this must come *after* type checks for the corresponding types!)
724 AC_CHECK_SIZEOF(long int)
725 AC_CHECK_SIZEOF(long long int)
726 AC_CHECK_SIZEOF(off_t)
727 AC_CHECK_SIZEOF(void*)
731 # Apple OS X is a bit strange/braindead in that it always reports itself as i386, both for
732 # 32 and 64 bit builds (even with the 64 bit kernel!).
734 # To get the SSE support right we check for the size of void * that we detected above...
735 case "${host_vendor}-${host_os}" in
737 if test $ac_cv_sizeof_voidp = 8; then
740 enable_x86_64_sse=no;
752 if test "$no_x" != "yes"; then
753 LIBS="$X_LIBS $LIBS $X_PRE_LIBS -lX11 $X_EXTRA_LIBS"
754 INCLUDES="$INCLUDES $X_CFLAGS"
755 AM_CONDITIONAL(USE_X11,true)
757 AM_CONDITIONAL(USE_X11,false)
760 # GNU Scientific Library or not
762 [AC_HELP_STRING([--with-gsl],[Link to the GNU scientific library, ]
763 [enables extra functions in analysis])],,with_gsl=no)
766 if test "$with_gsl" = "yes"; then
767 ac_save_LDFLAGS="$LDFLAGS"
768 AC_CHECK_HEADERS([gsl/gsl_version.h],[
769 # header found, check for libraries
770 AC_CHECK_LIB(gslcblas,main,[
771 LDFLAGS="$ac_save_LDFLAGS -lgslcblas"
772 # gslcblas library found, check main lib
773 AC_CHECK_LIB(gsl,main)])])
780 # Use OpenMM libraries
783 [ --with-openmm Use the OpenMM libraries to run on GPUs],,with_openmm=no)
785 if test "$with_openmm" = "yes"; then
788 CPPFLAGS="$CPPFLAGS -I$OPENMM_INSTALL_DIR/include"
789 INCLUDES="$INCLUDES -I$OPENMM_INSTALL_DIR/include"
790 LDFLAGS="$LDFLAGS -L$OPENMM_INSTALL_DIR/lib -lOpenMM"
791 #AC_CHECK_HEADERS([OpenMM.h],AC_CHECK_LIB(OpenMM,main))
792 #AC_CHECK_HEADERS([OpenMM.h],,AC_MSG_ERROR([Cannot find OpenMM.h file. Please set OPENMM_INSTALL_DIR.]))
793 AC_DEFINE([USE_OPENMM],,[Use OpenMM libraries to run on GPUs])
795 # AS_CASE([${host_cpu}-${host_os}-${host_vendor}],
796 # [i?86-linux*], [OPENMM_HOST=linux32],
797 # [x86_64-linux*], [OPENMM_HOST=linux64],
798 # [amd64-linux*], [OPENMM_HOST=linux64],
799 # [i?86-darwin*-apple], [OPENMM_HOST=apple],
801 # AC_SUBST([OPENMM_HOST])
804 AM_CONDITIONAL([USE_OPENMM],[test "$with_openmm" = "yes"])
808 [AC_HELP_STRING([--without-xml],[do not link to the xml2 library,]
809 [disallows the use of certain file formats])],,with_xml=yes)
812 # Check for libxml2, but it is optional, so dont stop
814 if test "$with_xml" = "yes"; then
815 ac_save_CPPFLAGS="$CPPFLAGS"
816 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
817 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
818 if test "$ac_cv_lib_xml2_main" = "yes"; then
819 INCLUDES="$INCLUDES -I/usr/include/libxml2"
821 PKG_XML2="libxml-2.0"
824 CPPFLAGS="$ac_save_CPPFLAGS"
828 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
829 # and we need -L/usr/ucblib to find libucb... (stupid OS)
830 # On e.g. ibm the mass libraries must come before -lm...
831 case "${host_cpu}-${host_os}" in
834 LDFLAGS="$LDFLAGS -L/usr/ucblib"
836 *) LIBS="$LIBS $FLIBS" ;;
840 # add the Accelerate framework if enabled above.
841 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
842 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
850 # Checks for typedefs, structures, and compiler characteristics.
856 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
857 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
858 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
860 AC_CHECK_TYPES([sig_atomic_t],[],[AC_DEFINE(sig_atomic_t, int, [Define to `int' (and hope it's atomic) if <signal.h> doesn't define it.])],[[#include <signal.h>]])
865 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
866 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
867 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
869 # Use 64-bit registers (rsp/rbp) on x86_64
871 if test "$enable_x86_64_sse" = "yes"; then
872 cat > conftestasm.s << EOF
878 cat > conftestasm.s << EOF
884 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
885 if test -f conftestasm.o; then
889 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
893 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
896 # ok, cc understands assembly.
898 # If we are using double precision we need SSE2
899 if test "$enable_float" = "no"; then
901 if test "$enable_ia32_sse" = "yes"; then
902 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
903 cat > conftest.s << EOF
906 movapd 32(%esi,%edx,8),%xmm4
910 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
914 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
916 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
918 # test SSE2 on X86_64:
919 if test "$enable_x86_64_sse" = "yes"; then
920 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
921 cat > conftest.s << EOF
924 movapd 32(%rsi,%rdx,8),%xmm4
928 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
932 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
934 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
937 # end of double precision testing, now do single.
938 if test "$enable_ia32_sse" = "yes"; then
939 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
940 cat > conftest.s << EOF
943 movaps 32(%esi,%edx,8),%xmm4
947 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
951 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
953 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
955 # test SSE2 on X86_64:
956 if test "$enable_x86_64_sse" = "yes"; then
957 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
958 cat > conftest.s << EOF
961 movaps 32(%rsi,%rdx,8),%xmm4
965 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
969 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
971 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
977 # Test stuff for ia64 assembly
979 # Nothing to test right now.
985 # Test altivec support.
987 if test "$enable_ppc_altivec" = "yes"; then
988 if test "$enable_float" = "no"; then
989 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
990 enable_ppc_altivec=no
992 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
993 # should NOT do it after using -faltivec. Go figure...
996 # do nothing on Apple systems
999 AC_CHECK_HEADERS([altivec.h])
1003 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
1009 AC_MSG_RESULT([yes])
1010 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
1012 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
1013 [you can get a huge performance gain by using an altivec-enabled compiler.]
1014 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
1015 [GCC, you need at least version 4.0])
1016 enable_ppc_altivec=no])
1020 if test "$enable_ia64_asm" = "yes"; then
1021 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
1022 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
1023 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
1026 if test "$enable_bluegene" = "yes"; then
1027 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
1031 # Add the appropriate assembly loops
1033 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
1034 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
1035 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
1036 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
1037 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
1038 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
1039 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
1040 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
1041 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
1045 # Check integer endian
1047 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
1048 AC_MSG_ERROR([Cannot determine endian in compiled output])])
1049 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
1053 case "${host_cpu}" in
1055 # Check if inline assembly works
1056 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
1057 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
1058 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
1059 # Check for MSVC inline assembly
1060 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
1061 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
1062 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
1071 if test "$with_dlopen" = "yes"; then
1072 AC_MSG_CHECKING(if dlopen supported)
1074 #LDFLAGS="$lt_cv_dlopen_libs $LDFLAGS" #can't make the macro, which is getting lt_cv_dlopen_libs, to work
1075 LDFLAGS_RET=$LDFLAGS
1076 if test "$enable_all_static" = "yes"; then #make sure we test also whether it works static
1077 LDFLAGS="$LDFLAGS -static"
1079 CFLAGS="-I$srcdir/include -DGMX_DLOPEN $CFLAGS"
1080 AC_TRY_LINK([#include "$srcdir/src/gmxlib/vmddlopen.c"],,[AC_MSG_RESULT([yes])\
1081 AC_DEFINE(GMX_DLOPEN,,[Compile with dlopen])],AC_MSG_RESULT([no]))
1083 LDFLAGS=$LDFLAGS_RET
1089 ########################################################################
1090 # Final output stage
1091 ########################################################################
1095 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
1097 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
1098 # libgmx single prec, no mpi.
1099 # libgmx_d double prec, no mpi.
1100 # libgmx_mpi single prec, mpi.
1101 # libgmx_mpi_d double prec, mpi.
1102 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
1103 # ones upon installation if that is the only version available.
1105 if test "$enable_mpi" = "yes"; then
1108 if test "$enable_float" = "no"; then
1109 LIBSUFFIX="${LIBSUFFIX}_d"
1113 # Unless the user has explicitly requested a prefix/suffix/transform, we
1114 # use _d on double precision files. Don't add anything for mpi, but at the
1115 # end we tell the user it is possible and smart to do in some cases!
1116 if test "$program_transform_name" = "s,x,x,"; then
1117 name_transform_provided=no;
1118 if test "$enable_float" = "no"; then
1119 program_transform_name="s,\$\$,_d,"
1122 name_transform_provided=yes;
1126 # Use a variable for RPM - this way it can be
1127 # overridden with make RPM=rpm3 rpm
1131 if test "$enable_fahcore" = "yes"; then
1132 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
1133 if test "$enable_mpi" = "yes"; then
1134 CFLAGS="$CFLAGS -DMPI"
1137 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
1140 if test "$enable_all_static" = "yes"; then
1141 LDFLAGS="$LDFLAGS -all-static"
1144 # we have asm source, so this is necessary for automake 1.6
1151 AC_CONFIG_FILES([ Makefile ])
1152 AC_CONFIG_FILES([ src/Makefile ])
1153 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1154 AC_CONFIG_FILES([ src/gmxlib/libgmx${LIBSUFFIX}.pc:src/gmxlib/libgmx.pc.in ])
1155 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1156 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1157 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1158 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1159 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1160 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1161 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1162 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1163 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1164 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1165 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1166 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1167 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1168 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1169 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1170 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1171 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1172 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1173 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1174 AC_CONFIG_FILES([ include/Makefile ])
1175 AC_CONFIG_FILES([ include/types/Makefile ])
1176 AC_CONFIG_FILES([ include/thread_mpi/Makefile ])
1177 AC_CONFIG_FILES([ include/thread_mpi/atomic/Makefile ])
1178 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1179 AC_CONFIG_FILES([ src/mdlib/libmd${LIBSUFFIX}.pc:src/mdlib/libmd.pc.in ])
1180 AC_CONFIG_FILES([ src/kernel/Makefile ])
1181 AC_CONFIG_FILES([ src/kernel/libgmxpreprocess${LIBSUFFIX}.pc:src/kernel/libgmxpreprocess.pc.in ])
1182 AC_CONFIG_FILES([ src/tools/Makefile ])
1183 AC_CONFIG_FILES([ src/tools/libgmxana${LIBSUFFIX}.pc:src/tools/libgmxana.pc.in ])
1184 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1185 AC_CONFIG_FILES([ src/contrib/Makefile ])
1186 AC_CONFIG_FILES([ scripts/Makefile ])
1187 AC_CONFIG_FILES([ admin/Makefile ])
1188 AC_CONFIG_FILES([ share/Makefile ])
1189 AC_CONFIG_FILES([ share/tutor/Makefile ])
1190 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1191 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1192 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1193 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1194 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1195 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1196 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1197 AC_CONFIG_FILES([ share/template/Makefile ])
1198 AC_CONFIG_FILES([ share/top/Makefile ])
1199 AC_CONFIG_FILES([ share/top/gmx.ff/Makefile ])
1200 AC_CONFIG_FILES([ share/top/gmx2.ff/Makefile ])
1201 AC_CONFIG_FILES([ share/top/encadv.ff/Makefile ])
1202 AC_CONFIG_FILES([ share/top/encads.ff/Makefile ])
1203 AC_CONFIG_FILES([ share/top/oplsaa.ff/Makefile ])
1204 AC_CONFIG_FILES([ share/top/gromos43a1.ff/Makefile ])
1205 AC_CONFIG_FILES([ share/top/gromos43a2.ff/Makefile ])
1206 AC_CONFIG_FILES([ share/top/gromos45a3.ff/Makefile ])
1207 AC_CONFIG_FILES([ share/top/gromos53a5.ff/Makefile ])
1208 AC_CONFIG_FILES([ share/top/gromos53a6.ff/Makefile ])
1209 AC_CONFIG_FILES([ share/top/charmm27.ff/Makefile ])
1210 AC_CONFIG_FILES([ share/html/Makefile ])
1211 AC_CONFIG_FILES([ share/html/images/Makefile ])
1212 AC_CONFIG_FILES([ share/html/online/Makefile ])
1213 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1214 AC_CONFIG_FILES([ Doxyfile ])
1223 #########################################################
1224 # Echo some important info, to avoid stupid mistakes
1227 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1229 echo "* You are compiling a double precision version of Gromacs -"
1230 echo " program names will be suffixed with _d to avoid overwriting single"
1231 echo " precision files. You can override it with --program-suffix"
1234 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1236 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1237 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1238 echo " versions. This is useful e.g. on supercomputers where you usually"
1239 echo " cannot run MPI-linked programs on the login node."
1240 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1241 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1242 echo " installed you can issue make mdrun; make install-mdrun."
1245 if test "$enable_shared" = "no"; then
1247 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1248 echo " the binaries might be less portable. Why not try --enable-shared ?"
1252 if test "$tmpi_atomics" = "no"; then
1254 echo "* This compiler+CPU combination doesn't have working atomic operations."
1255 echo " Thread support will be unbearably slow: the default number of threads"
1256 echo " is set to 1."
1257 echo " Atomics should work on all but the most obscure CPU+compiler"
1258 echo " combinations; if your system is not obscure (like, for example, x86"
1259 echo " with gcc) please contact the developers."