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.
195 AC_ARG_ENABLE(cgunits,
196 [AC_HELP_STRING([--enable-cgunits],
197 [Build a gromacs with uses reduced units])],,enable_cgunits=no)
199 if test "$enable_cgunits" = "yes"; then
200 AC_DEFINE(CGUNITS,,[Use reduced (CG) units])
203 # FFT libraries - only use one...
205 [AC_HELP_STRING([--with-fft=@<:@fftw3/fftw2/mkl(>=6.0)/fftpack@:>@],
206 [FFT library to use. fftw3 is default, fftpack built in.])],,
209 AC_ARG_ENABLE(fftw-measure,
210 [AC_HELP_STRING([--disable-fftw-measure],
211 [Dont optimize FFTs. This produces binary exactly]
212 [reproducible runs (as the -reprod flag to mdrun),]
213 [and if you are using FFTW on x86 and specified its]
214 [--enable-sse/sse2 flag (NOT default in FFTW!) the]
215 [kernels used are close-to-optimal anyway.])],,
216 enable_fftw_measure=yes)
219 AC_ARG_ENABLE(threads,
220 [AC_HELP_STRING([--disable-threads],
221 [Disable parallel runs using threads])],,enable_threads=yes)
224 ### Use external BLAS/LAPACK libraries if the user wants to.
226 AC_ARG_WITH(external_blas,
227 [AC_HELP_STRING([--with-external-blas],
228 [Use system BLAS library (add to LIBS). Automatic on OS X.])],,
230 # default action - check if we are on OS X
231 case "${host_vendor}-${host_os}" in
232 apple-darwin*) with_external_blas="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
233 *) with_external_blas="no" ;;
236 AM_CONDITIONAL([GMX_EXTERNAL_BLAS], [test "$with_external_blas" = "yes"])
239 AC_ARG_WITH(external_lapack,
240 [AC_HELP_STRING([--with-external-lapack],
241 [Use system LAPACK library (add to LIBS). Automatic on OS X.])],,
243 # default action - check if we are on OS X
244 case "${host_vendor}-${host_os}" in
245 apple-darwin*) with_external_lapack="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
246 *) with_external_lapack="no" ;;
249 AM_CONDITIONAL([GMX_EXTERNAL_LAPACK], [test "$with_external_lapack" = "yes"])
254 AC_ARG_WITH(qmmm_gaussian,
255 [AC_HELP_STRING([--without-qmmm-gaussian],
256 [Use modified Gaussian0x for QM-MM (see website)])],,with_qmmm_gaussian=yes)
257 if test "$with_qmmm_gaussian" = "yes"; then
258 AC_DEFINE(GMX_QMMM_GAUSSIAN,,[Use (modified) Gaussian0x for QM-MM calculations])
262 AC_ARG_WITH(qmmm_gamess,
263 [AC_HELP_STRING([--without-qmmm-gamess],
264 [Use modified Gamess-UK for QM-MM (see website)])],,with_qmmm_gamess=no)
265 if test "$with_qmmm_gamess" = "yes"; then
266 AC_DEFINE(GMX_QMMM_GAMESS,,[Use (modified) Gamess-UK for QM-MM calculations])
270 AC_ARG_WITH(qmmm_mopac,
271 [AC_HELP_STRING([--without-qmmm-mopac],
272 [Use modified Mopac 7 for QM-MM (see website)])],,with_qmmm_mopac=no)
273 if test "$with_qmmm_mopac" = "yes"; then
274 AC_DEFINE(GMX_QMMM_MOPAC,,[Use (modified) Mopac 7 for QM-MM calculations])
278 [AC_HELP_STRING([--without-dlopen],
279 [do not compile with dlopen, needed to read VMD]
280 [supported file formats])],,with_dlopen=yes)
286 ############################################################
287 # Add some debug info: Who is building, and on what machine?
288 ############################################################
289 AC_DEFINE_UNQUOTED([BUILD_TIME],["`date`"],[Date and time for build])
290 AC_DEFINE_UNQUOTED([BUILD_USER],["`whoami`@`hostname`"],[User doing build])
291 AC_DEFINE_UNQUOTED([BUILD_MACHINE],["`uname -srm`"],[Hardware and OS version for build host])
295 ############################################################
296 # Checks for programs
297 ############################################################
299 # normally we use the default compiler, but on alpha/linux we try the compaq ones first
300 case "${host_cpu}-${host_os}" in
302 cc_names="ccc cc gcc"
303 f77_names="fort f77 g77"
306 cc_names="cc icc xlc gcc"
307 f77_names="f77 ifort xlf xlf77 cf77 fl32 g77 fort77 f90 xlf90 pgf77 cf77 fort fort77 pgf90"
310 # the (non-mpi) c compiler, which is also used for programs executed during build stage
311 AC_PROG_CC( $cc_names )
312 # Check for environment variable CC_FOR_BUILD before overwriting it
313 if test -z "$CC_FOR_BUILD"; then
316 AC_SUBST(CC_FOR_BUILD)
318 if test "$enable_fortran" = "yes"; then
319 AC_PROG_F77( $f77_names )
320 if test -z "$F77"; then
321 AC_MSG_ERROR([No fortran compiler found])
327 # if we are using mpi, also get an MPICC. We cannot set that in the PROG_CC macro
328 # above, since autoconf checks that the created file can be executed. This would
329 # fail on platforms where MPI executables can only be run through a batchqueue.
331 if test "$enable_mpi" = "yes"; then
333 AC_CHECK_PROGS(MPICC, mpxlc mpicc mpcc hcc, $CC)
334 # now change the normal cc to the MPI one - see the comment above.
337 AC_MSG_CHECKING([whether the MPI cc command works]) # be paranoid
338 AC_TRY_LINK([#include <mpi.h>],[int argc; char **argv; MPI_Init(&argc,&argv);],
339 AC_MSG_RESULT([yes]),AC_MSG_ERROR([Cannot compile and link MPI code with $CC]))
340 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
341 AC_DEFINE(GMX_LIB_MPI,,[Use a real MPI library])
343 if test "$enable_mpi_in_place" = "yes"; then
344 # not all MPIs support MPI_IN_PLACE:
345 AC_MSG_CHECKING([for MPI_IN_PLACE in collective operations])
351 MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
355 AC_DEFINE(MPI_IN_PLACE_EXISTS,[],[MPI_IN_PLACE available for collective operations])
361 # on the cray xt3 we have to tell autoconf that we
362 # are actually cross-compiling even if the architecture
363 # of host and target are the same. so we enforce
364 # cross-compilation if __QK_USER__ is defined
365 AC_MSG_CHECKING([for catamount])
367 #if defined __QK_USER__
374 AC_DEFINE(GMX_CRAY_XT3,[],[Enable special hacks for Cray XT3])
375 AC_DEFINE(GMX_NO_SYSTEM,[],[Ignore calls to system(3)])
376 AC_DEFINE(GMX_NO_NICE,[],[Ignore calls to nice(3)])
377 AC_DEFINE(GMX_BROKEN_CALLOC,[],[Don't use calloc(3)])
378 extra_LDFLAGS="$extra_LDFLAGS -lgmalloc -lacml"
382 # end of "$enable_mpi" = "yes"
386 AH_TEMPLATE([F77_OR_C_FUNC],
387 [Set to F77_FUNC(name,NAME) if Fortran used, otherwise 'name' for C.])
388 AH_TEMPLATE([F77_OR_C_FUNC_],
389 [Set to F77_FUNC_(name,NAME) if Fortran used, otherwise 'name' for C.])
393 if test "$enable_fortran" = "yes"; then
394 AC_F77_LIBRARY_LDFLAGS
396 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[F77_FUNC(name,NAME)])
397 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[F77_FUNC_(name,NAME)])
399 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[name])
400 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[name])
406 # Needed by libtool scripts?
409 if test "$enable_cpu_optimization" = "yes"; then
417 # We've postponed the threads check because we need to check with the right
419 if test "$enable_threads" = "yes"; then
420 if test "$enable_mpi" = "yes"; then
421 AC_MSG_ERROR([Cannot use both threads and MPI - yet.])
423 if test "$with_fft" = "fftw2"; then
424 AC_MSG_ERROR([fftw2 can't be used with threads. Use fftw3 or mkl.])
426 AC_CHECK_HEADERS(unistd.h)
427 AC_CHECK_HEADERS(sys/time.h)
428 AC_CHECK_HEADERS(sched.h)
429 AC_CHECK_FUNCS(sysconf)
431 # for now we just assume pthreads
432 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
433 LIBS="$PTHREAD_LIBS $LIBS"
434 CFLAGS="$CFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
435 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
437 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for thread_mpi multithreading])
440 AC_ARG_ENABLE(tmpi-profiling,
441 [AC_HELP_STRING([--enable-tmpi-profiling],
442 [Enables profiling of thread_mpi calls and wait times])],,
443 enable_tmpi_profiling=no)
444 if test "x$enable_tmpi_profiling" = "xyes"; then
445 AC_DEFINE(TMPI_PROFILE,,[Enable profiling for call and wait times])
449 AC_MSG_CHECKING(if atomic operations are supported)
451 CXXFLAGS_RET="$CXXFLAGS"
452 CFLAGS="$CFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
453 CXXFLAGS="$CXXFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
454 # this sets a variable 'tmpi_atomics' to 'yes' if there are atomics.
455 AC_COMPILE_IFELSE([#include "thread_mpi/atomic.h" ],
456 [AC_MSG_RESULT(yes); tmpi_atomics=yes],
460 This compiler+CPU combination doesn't have working atomics.
461 Thread support will be unbearably slow: disable threads.
463 Atomics should work on all but the most obscure CPU+compiler combinations;
464 if your system is not obscure -- like, for example, x86 with gcc -- please
465 contact the developers.
466 ]); tmpi_atomics=no])
468 CXXFLAGS="$CXXFLAGS_RET"
470 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
471 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
472 AM_CONDITIONAL(THREAD_PARALLEL,true)
474 AM_CONDITIONAL(THREAD_PARALLEL,false)
480 # Check integer endian
482 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
483 AC_MSG_ERROR([Cannot determine endian in compiled output])])
484 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
487 # Make sure size_t can hold pointers.
488 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
490 AC_MSG_CHECKING([that size_t can hold pointers])
494 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
495 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
499 # Check that SIGUSR1 is defined
501 AC_MSG_CHECKING([for SIGUSR1])
502 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
504 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
505 ],AC_MSG_RESULT([no]))
508 # Check if pipes are supported
510 AC_MSG_CHECKING([for pipes])
511 AC_TRY_COMPILE([#include <stdio.h>],[
512 FILE *pipe=popen("/tmp/pipe","r");
515 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
516 ],AC_MSG_RESULT([no]))
521 # Check floating-point format and endian
533 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
534 # of the broken one we might get from autoconf 2.61.
535 ACX_FUNC_FSEEKO_FIXED
540 ############################################################################
541 # Checks for libraries.
542 ############################################################################
544 # Don't add math library for intel compilers
545 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
546 AC_MSG_NOTICE([Using built-in math library with intel compiler])
548 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
552 # Disable MASS support for now.
558 if test "$enable_float" = "yes"; then
563 ACX_CHECK_FFTW2(fftw,$sizeof_real)
564 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
566 case ${ac_fftw_savedprefix} in
567 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
568 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
569 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
572 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
574 ;; # end of fftw2 check
576 fftw3) # Much simpler check than fftw2
577 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
578 # use mpicc to get includes - cpp isnt always the same compiler.
579 AC_MSG_CHECKING([for fftw3.h])
580 AC_TRY_COMPILE([#include<fftw3.h>],,[
581 # ok, look for library file too
583 if test "$enable_float" = "yes"; then
584 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
587 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
590 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
592 # not ok, echo a warning
594 [Cannot find the default external FFT library (fftw3).
595 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
596 You are STRONGLY recommended to use one of these - fftw is free.
598 Use CPPFLAGS and LDFLAGS if the library is installed in a
599 non-standard location. (see FAQ at http://www.gromacs.org)
601 If you dont care about performance you can also specify 'fftpack'
602 to use a slower set of FFTs built into Gromacs.
603 (Just install FFTW3 unless you really know what you are doing).
611 # Intel Math Kernel Library version 6 and later.
613 AC_MSG_CHECKING([for mkl_dfti.h])
614 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.]\
617 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
618 # AC_CHECK_LIB([mkl],DftiComputeForward,,
619 # AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
620 # first check for older MKLs
621 AC_CHECK_LIB([mkl],DftiComputeForward,,[have_mkl="no"])
622 if test "$have_mkl" == "no"; then
623 # we assume it's a new MKL
624 LIBS="$LIBS -liomp5 -lmkl_sequential -lmkl_core"
625 LMKL=" -liomp5 -lmkl_sequential -lmkl_core"
626 AC_CHECK_LIB([mkl_intel_lp64],DftiComputeForward,,[have_mkl10_64="no"])
627 if test "$have_mkl10_64" == "no"; then
628 AC_CHECK_LIB([mkl_intel],DftiComputeForward,,[have_mkl10_32="no"])
629 if test "$have_mkl10_32" == "no"; then
630 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0])
634 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
639 AC_MSG_WARN([The built-in FFTPACK routines are slow.
640 Are you sure you don't want to use FFTW? It is free and much faster...])
641 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
644 AC_MSG_ERROR([Unknown FFT library])
649 if test "$enable_fftw_measure" != "yes"; then
650 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
654 # check for xtc headers
656 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
659 AC_CHECK_HEADERS([rpc/rpc.h])
660 AC_CHECK_HEADERS([rpc/xdr.h],,,
662 # include <rpc/rpc.h>
665 AC_CHECK_LIB(nsl,xdr_float)
670 #error NO rpc.h header
675 #error No xdr.h header
677 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
679 if test "$have_xdr" != "yes"; then
680 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
681 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
687 ########################################################################
688 # Checks for header files and types
689 ########################################################################
691 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
692 AC_CHECK_HEADERS(unistd.h)
693 AC_CHECK_HEADERS(sys/types.h)
694 AC_CHECK_HEADERS(sys/time.h)
695 AC_CHECK_HEADERS(dirent.h)
696 AC_CHECK_HEADERS(regex.h,,[AC_MSG_WARN(
698 Regular expression matching in selections will be disabled.
699 Selections still work, but the default groups can differ from
700 those obtained with regular expressions enabled.
701 Consider installing the regular expression library from GNU libc.])])
704 # Checks for additional and/or optional functions or libraries.
711 AC_CHECK_FUNCS(strcasecmp)
712 AC_CHECK_FUNCS(strdup)
713 AC_CHECK_FUNCS(gettimeofday)
714 AC_CHECK_FUNCS(isnan)
715 AC_CHECK_FUNCS(_isnan)
716 AC_CHECK_FUNCS(isfinite)
717 AC_CHECK_FUNCS(_isfinite)
719 # check for bool (must come late, since CFLAGS/includes might affect it)
720 AC_CHECK_TYPES([bool])
727 # Check integer sizes, set to zero if e.g. long long is not supported.
728 # (Note: this must come *after* type checks for the corresponding types!)
731 AC_CHECK_SIZEOF(long int)
732 AC_CHECK_SIZEOF(long long int)
733 AC_CHECK_SIZEOF(off_t)
734 AC_CHECK_SIZEOF(void*)
738 # Apple OS X is a bit strange/braindead in that it always reports itself as i386, both for
739 # 32 and 64 bit builds (even with the 64 bit kernel!).
741 # To get the SSE support right we check for the size of void * that we detected above...
742 case "${host_vendor}-${host_os}" in
744 if test $ac_cv_sizeof_voidp = 8; then
747 enable_x86_64_sse=no;
759 if test "$no_x" != "yes"; then
760 LIBS="$X_LIBS $LIBS $X_PRE_LIBS -lX11 $X_EXTRA_LIBS"
761 INCLUDES="$INCLUDES $X_CFLAGS"
762 AM_CONDITIONAL(USE_X11,true)
764 AM_CONDITIONAL(USE_X11,false)
767 # GNU Scientific Library or not
769 [AC_HELP_STRING([--with-gsl],[Link to the GNU scientific library, ]
770 [enables extra functions in analysis])],,with_gsl=no)
773 if test "$with_gsl" = "yes"; then
774 ac_save_LDFLAGS="$LDFLAGS"
775 AC_CHECK_HEADERS([gsl/gsl_version.h],[
776 # header found, check for libraries
777 AC_CHECK_LIB(gslcblas,main,[
778 LDFLAGS="$ac_save_LDFLAGS -lgslcblas"
779 # gslcblas library found, check main lib
780 AC_CHECK_LIB(gsl,main)])])
787 # Use OpenMM libraries
790 [ --with-openmm Use the OpenMM libraries to run on GPUs],,with_openmm=no)
792 if test "$with_openmm" = "yes"; then
795 CPPFLAGS="$CPPFLAGS -I$OPENMM_INSTALL_DIR/include"
796 INCLUDES="$INCLUDES -I$OPENMM_INSTALL_DIR/include"
797 LDFLAGS="$LDFLAGS -L$OPENMM_INSTALL_DIR/lib -lOpenMM"
798 #AC_CHECK_HEADERS([OpenMM.h],AC_CHECK_LIB(OpenMM,main))
799 #AC_CHECK_HEADERS([OpenMM.h],,AC_MSG_ERROR([Cannot find OpenMM.h file. Please set OPENMM_INSTALL_DIR.]))
800 AC_DEFINE([USE_OPENMM],,[Use OpenMM libraries to run on GPUs])
802 # AS_CASE([${host_cpu}-${host_os}-${host_vendor}],
803 # [i?86-linux*], [OPENMM_HOST=linux32],
804 # [x86_64-linux*], [OPENMM_HOST=linux64],
805 # [amd64-linux*], [OPENMM_HOST=linux64],
806 # [i?86-darwin*-apple], [OPENMM_HOST=apple],
808 # AC_SUBST([OPENMM_HOST])
811 AM_CONDITIONAL([USE_OPENMM],[test "$with_openmm" = "yes"])
815 [AC_HELP_STRING([--without-xml],[do not link to the xml2 library,]
816 [disallows the use of certain file formats])],,with_xml=yes)
819 # Check for libxml2, but it is optional, so dont stop
821 if test "$with_xml" = "yes"; then
822 ac_save_CPPFLAGS="$CPPFLAGS"
823 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
824 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
825 if test "$ac_cv_lib_xml2_main" = "yes"; then
826 INCLUDES="$INCLUDES -I/usr/include/libxml2"
828 PKG_XML2="libxml-2.0"
831 CPPFLAGS="$ac_save_CPPFLAGS"
835 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
836 # and we need -L/usr/ucblib to find libucb... (stupid OS)
837 # On e.g. ibm the mass libraries must come before -lm...
838 case "${host_cpu}-${host_os}" in
841 LDFLAGS="$LDFLAGS -L/usr/ucblib"
843 *) LIBS="$LIBS $FLIBS" ;;
847 # add the Accelerate framework if enabled above.
848 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
849 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
857 # Checks for typedefs, structures, and compiler characteristics.
863 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
864 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
865 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
867 AC_CHECK_TYPES([sig_atomic_t],[],[AC_DEFINE(sig_atomic_t, int, [Define to `int' (and hope it's atomic) if <signal.h> doesn't define it.])],[[#include <signal.h>]])
872 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
873 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
874 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
876 # Use 64-bit registers (rsp/rbp) on x86_64
878 if test "$enable_x86_64_sse" = "yes"; then
879 cat > conftestasm.s << EOF
885 cat > conftestasm.s << EOF
891 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
892 if test -f conftestasm.o; then
896 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
900 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
903 # ok, cc understands assembly.
905 # If we are using double precision we need SSE2
906 if test "$enable_float" = "no"; then
908 if test "$enable_ia32_sse" = "yes"; then
909 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
910 cat > conftest.s << EOF
913 movapd 32(%esi,%edx,8),%xmm4
917 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
921 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
923 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
925 # test SSE2 on X86_64:
926 if test "$enable_x86_64_sse" = "yes"; then
927 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
928 cat > conftest.s << EOF
931 movapd 32(%rsi,%rdx,8),%xmm4
935 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
939 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
941 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
944 # end of double precision testing, now do single.
945 if test "$enable_ia32_sse" = "yes"; then
946 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
947 cat > conftest.s << EOF
950 movaps 32(%esi,%edx,8),%xmm4
954 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
958 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
960 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
962 # test SSE2 on X86_64:
963 if test "$enable_x86_64_sse" = "yes"; then
964 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
965 cat > conftest.s << EOF
968 movaps 32(%rsi,%rdx,8),%xmm4
972 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
976 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
978 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
984 # Test stuff for ia64 assembly
986 # Nothing to test right now.
992 # Test altivec support.
994 if test "$enable_ppc_altivec" = "yes"; then
995 if test "$enable_float" = "no"; then
996 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
997 enable_ppc_altivec=no
999 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
1000 # should NOT do it after using -faltivec. Go figure...
1001 case "${host_os}" in
1003 # do nothing on Apple systems
1006 AC_CHECK_HEADERS([altivec.h])
1010 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
1016 AC_MSG_RESULT([yes])
1017 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
1019 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
1020 [you can get a huge performance gain by using an altivec-enabled compiler.]
1021 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
1022 [GCC, you need at least version 4.0])
1023 enable_ppc_altivec=no])
1027 if test "$enable_ia64_asm" = "yes"; then
1028 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
1029 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
1030 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
1033 if test "$enable_bluegene" = "yes"; then
1034 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
1038 # Add the appropriate assembly loops
1040 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
1041 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
1042 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
1043 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
1044 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
1045 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
1046 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
1047 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
1048 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
1052 # Check integer endian
1054 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
1055 AC_MSG_ERROR([Cannot determine endian in compiled output])])
1056 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
1060 case "${host_cpu}" in
1062 # Check if inline assembly works
1063 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
1064 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
1065 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
1066 # Check for MSVC inline assembly
1067 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
1068 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
1069 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
1078 if test "$with_dlopen" = "yes"; then
1079 AC_MSG_CHECKING(if dlopen supported)
1081 #LDFLAGS="$lt_cv_dlopen_libs $LDFLAGS" #can't make the macro, which is getting lt_cv_dlopen_libs, to work
1082 LDFLAGS_RET=$LDFLAGS
1083 if test "$enable_all_static" = "yes"; then #make sure we test also whether it works static
1084 LDFLAGS="$LDFLAGS -static"
1086 CFLAGS="-I$srcdir/include -DGMX_DLOPEN $CFLAGS"
1087 AC_TRY_LINK([#include "$srcdir/src/gmxlib/vmddlopen.c"],,[AC_MSG_RESULT([yes])\
1088 AC_DEFINE(GMX_DLOPEN,,[Compile with dlopen])],AC_MSG_RESULT([no]))
1090 LDFLAGS=$LDFLAGS_RET
1096 ########################################################################
1097 # Final output stage
1098 ########################################################################
1102 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
1104 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
1105 # libgmx single prec, no mpi.
1106 # libgmx_d double prec, no mpi.
1107 # libgmx_mpi single prec, mpi.
1108 # libgmx_mpi_d double prec, mpi.
1109 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
1110 # ones upon installation if that is the only version available.
1112 if test "$enable_mpi" = "yes"; then
1115 if test "$enable_float" = "no"; then
1116 LIBSUFFIX="${LIBSUFFIX}_d"
1120 # Unless the user has explicitly requested a prefix/suffix/transform, we
1121 # use _d on double precision files. Don't add anything for mpi, but at the
1122 # end we tell the user it is possible and smart to do in some cases!
1123 if test "$program_transform_name" = "s,x,x,"; then
1124 name_transform_provided=no;
1125 if test "$enable_float" = "no"; then
1126 program_transform_name="s,\$\$,_d,"
1129 name_transform_provided=yes;
1133 # Use a variable for RPM - this way it can be
1134 # overridden with make RPM=rpm3 rpm
1138 if test "$enable_fahcore" = "yes"; then
1139 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
1140 if test "$enable_mpi" = "yes"; then
1141 CFLAGS="$CFLAGS -DMPI"
1144 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
1147 if test "$enable_all_static" = "yes"; then
1148 LDFLAGS="$LDFLAGS -all-static"
1151 # we have asm source, so this is necessary for automake 1.6
1158 AC_CONFIG_FILES([ Makefile ])
1159 AC_CONFIG_FILES([ src/Makefile ])
1160 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1161 AC_CONFIG_FILES([ src/gmxlib/libgmx${LIBSUFFIX}.pc:src/gmxlib/libgmx.pc.in ])
1162 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1163 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1164 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1165 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1166 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1167 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1168 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1169 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1170 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1171 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1172 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1173 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1174 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1175 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1176 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1177 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1178 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1179 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1180 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1181 AC_CONFIG_FILES([ include/Makefile ])
1182 AC_CONFIG_FILES([ include/types/Makefile ])
1183 AC_CONFIG_FILES([ include/thread_mpi/Makefile ])
1184 AC_CONFIG_FILES([ include/thread_mpi/atomic/Makefile ])
1185 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1186 AC_CONFIG_FILES([ src/mdlib/libmd${LIBSUFFIX}.pc:src/mdlib/libmd.pc.in ])
1187 AC_CONFIG_FILES([ src/kernel/Makefile ])
1188 AC_CONFIG_FILES([ src/kernel/libgmxpreprocess${LIBSUFFIX}.pc:src/kernel/libgmxpreprocess.pc.in ])
1189 AC_CONFIG_FILES([ src/tools/Makefile ])
1190 AC_CONFIG_FILES([ src/tools/libgmxana${LIBSUFFIX}.pc:src/tools/libgmxana.pc.in ])
1191 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1192 AC_CONFIG_FILES([ src/contrib/Makefile ])
1193 AC_CONFIG_FILES([ scripts/Makefile ])
1194 AC_CONFIG_FILES([ admin/Makefile ])
1195 AC_CONFIG_FILES([ share/Makefile ])
1196 AC_CONFIG_FILES([ share/tutor/Makefile ])
1197 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1198 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1199 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1200 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1201 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1202 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1203 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1204 AC_CONFIG_FILES([ share/template/Makefile ])
1205 AC_CONFIG_FILES([ share/top/Makefile ])
1206 AC_CONFIG_FILES([ share/top/gmx.ff/Makefile ])
1207 AC_CONFIG_FILES([ share/top/gmx2.ff/Makefile ])
1208 AC_CONFIG_FILES([ share/top/encadv.ff/Makefile ])
1209 AC_CONFIG_FILES([ share/top/encads.ff/Makefile ])
1210 AC_CONFIG_FILES([ share/top/oplsaa.ff/Makefile ])
1211 AC_CONFIG_FILES([ share/top/gromos43a1.ff/Makefile ])
1212 AC_CONFIG_FILES([ share/top/gromos43a2.ff/Makefile ])
1213 AC_CONFIG_FILES([ share/top/gromos45a3.ff/Makefile ])
1214 AC_CONFIG_FILES([ share/top/gromos53a5.ff/Makefile ])
1215 AC_CONFIG_FILES([ share/top/gromos53a6.ff/Makefile ])
1216 AC_CONFIG_FILES([ share/html/Makefile ])
1217 AC_CONFIG_FILES([ share/html/images/Makefile ])
1218 AC_CONFIG_FILES([ share/html/online/Makefile ])
1219 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1220 AC_CONFIG_FILES([ Doxyfile ])
1229 #########################################################
1230 # Echo some important info, to avoid stupid mistakes
1233 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1235 echo "* You are compiling a double precision version of Gromacs -"
1236 echo " program names will be suffixed with _d to avoid overwriting single"
1237 echo " precision files. You can override it with --program-suffix"
1240 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1242 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1243 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1244 echo " versions. This is useful e.g. on supercomputers where you usually"
1245 echo " cannot run MPI-linked programs on the login node."
1246 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1247 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1248 echo " installed you can issue make mdrun; make install-mdrun."
1251 if test "$enable_shared" = "no"; then
1253 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1254 echo " the binaries might be less portable. Why not try --enable-shared ?"
1258 if test "$tmpi_atomics" = "no"; then
1260 echo "* This compiler+CPU combination doesn't have working atomic operations."
1261 echo " Thread support will be unbearably slow: the default number of threads"
1262 echo " is set to 1."
1263 echo " Atomics should work on all but the most obscure CPU+compiler"
1264 echo " combinations; if your system is not obscure (like, for example, x86"
1265 echo " with gcc) please contact the developers."