1 #######################################################################
2 # Process this file wth autoconf to produce a configure script.
3 #######################################################################
7 # The "-dev" suffix is important to keep because it makes possible to distinguish
8 # between a build from official release and a build from git release branch on a
11 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
12 AC_INIT(gromacs, 4.5.3-dev, [gmx-users@gromacs.org])
13 AC_CONFIG_SRCDIR(src/gmxlib/3dview.c)
14 AC_CONFIG_AUX_DIR(config)
17 AM_INIT_AUTOMAKE(tar-ustar)
18 AC_PREFIX_DEFAULT(/usr/local/gromacs)
20 AM_CONFIG_HEADER(src/config.h)
21 dnl This is the version info according to the libtool versioning system.
22 dnl It does *not* correspond to the release number.
23 SHARED_VERSION_INFO="6:0:0"
24 AC_SUBST(SHARED_VERSION_INFO)
27 test "$enable_mpi" = "yes" && AC_DISABLE_SHARED
30 #######################################################################
31 # Simple options and makefile variables
32 #######################################################################
36 [AC_HELP_STRING([--disable-float],
37 [Use double instead of single precision])],, enable_float=yes)
40 [AC_HELP_STRING([--enable-double],
41 [Same effect as --disable-float])],, enable_double=no)
42 if test "$enable_double" = "yes"; then
45 if test "$enable_float" = "no"; then
46 AC_DEFINE(GMX_DOUBLE,,[Compile in double precision])
47 PKG_CFLAGS="$PKG_CFLAGS -DGMX_DOUBLE"
49 AM_CONDITIONAL([GMX_DOUBLE],[test "$enable_float" = "no"])
54 AC_ARG_ENABLE(fortran,
55 [AC_HELP_STRING([--enable-fortran],
56 [Use Fortran kernels])],,
57 [case "${host_cpu}-${host_os}" in
58 sparc*-solaris* | alpha*-* | rs6000*-aix* | powerpc*-aix* | mips*-irix*) enable_fortran=yes ;;
59 *) enable_fortran=no ;;
61 # always use CC for linking:
62 AC_SUBST(F77LINK,"\$(LINK)")
64 #On some systems GNU libtool's la files are more confusing for libtool than helpful due to the
65 #hard coded paths/libs in the files. And for better linking we have pkg-config files (.pc).
66 AC_ARG_ENABLE(la-files,
67 [AS_HELP_STRING([--disable-la-files],[Do NOT install GNU libtool's la files])],,
68 [enable_la_files=yes])
69 AM_CONDITIONAL(NO_LA_FILES,[test "$enable_la_files" = no])
76 [AC_HELP_STRING([--enable-mpi],
77 [Compile for parallel runs using MPI]
78 [(instead of threads)])],,enable_mpi=no)
82 AC_ARG_ENABLE(mpi-environment,
83 [AC_HELP_STRING([--enable-mpi-environment=VAR],
84 [Only start parallel runs when VAR is set])],,
85 [case "${host_cpu}" in
86 mips*-irix*) enable_mpi_environment="MPI_ENVIRONMENT" ;;
87 *) enable_mpi_environment=no ;;
89 if test "$enable_mpi_environment" != "no"; then
90 AC_DEFINE_UNQUOTED(GMX_CHECK_MPI_ENV,"$enable_mpi_environment",[If defined, only start MPI runs when this variable is set])
94 AC_ARG_ENABLE(mpi-in-place,
95 [AC_HELP_STRING([--disable-mpi-in-place],
96 [Disable MPI_IN_PLACE. For MPI implementations]
97 [that have broken support for it ]
98 [(some versions of MPICH, for example).])],, enable_mpi_in_place=yes)
103 [AC_HELP_STRING([--enable-debug],
104 [Add -g to other command line arguments])],,enable_debug=no)
106 ### IA32 assembly code
107 AC_ARG_ENABLE(ia32_sse,
108 [AC_HELP_STRING([--disable-ia32-sse],
109 [Don't build SSE/SSE2 assembly loops on ia32])],,enable_ia32_sse=yes)
111 case "${host_cpu}-${host_vendor}" in
113 *) enable_ia32_sse=no ;;
116 ### AMD64 assembly code
117 AC_ARG_ENABLE(x86_64_sse,
118 [AC_HELP_STRING([--disable-x86-64-sse],
119 [Don't build SSE assembly loops on X86_64])],,enable_x86_64_sse=yes)
120 case "${host_cpu}-${host_vendor}" in
121 x86_64-* | amd64-*) ;;
123 *) enable_x86_64_sse=no ;;
127 ### Altivec on powerpc (motorola)
128 AC_ARG_ENABLE(ppc_altivec,
129 [AC_HELP_STRING([--disable-ppc-altivec],
130 [Don't build Altivec loops on PowerPC])],,enable_ppc_altivec=undef)
131 # Power3/4/5 running AIX does not support altivec. We identify this with vendor=IBM.
132 # IBM powerpc 970 boxes run linux, and have vendor=unknown.
133 if test "$enable_ppc_altivec" = "undef"; then
134 case "${host_cpu}-${host_vendor}" in
135 ppc*-ibm* | powerpc*-ibm*) enable_ppc_altivec=no ;;
136 ppc*-* | powerpc*-*) enable_ppc_altivec=yes ;;
137 *) enable_ppc_altivec=no ;;
141 ###################################
142 ## Detect buggy version of gcc
143 ###################################
144 AC_ARG_ENABLE(gcc41_check,
145 [AC_HELP_STRING([--disable-gcc41-check],
146 [Disable the check for buggy gcc 4.1])],,enable_gcc41_check=yes)
150 ### ia64 assembly code
151 AC_ARG_ENABLE(ia64_asm,
152 [AC_HELP_STRING([--enable-ia64-asm],
153 [Build assembly loops on ia64])],,enable_ia64_asm=no)
154 case "${host_cpu}" in
156 *) enable_ia64_asm=no ;;
160 # IBM Power6-specific optimization
161 AC_ARG_ENABLE(power6,
162 [AC_HELP_STRING([--enable-power6],
163 [Use IBM Power6-specific F77 kernels])],,enable_power6=no)
164 if test "$enable_power6" = "yes"; then
165 AC_DEFINE(GMX_POWER6,,[Enable IBM Power6-specific F77 kernels])
168 AC_ARG_ENABLE(bluegene,
169 [AC_HELP_STRING([--enable-bluegene],
170 [Build assembly intrinsics kernels on bluegene])],,enable_bluegene=no)
173 ### Optimize for host cpu version
174 AC_ARG_ENABLE(cpu-optimization,
175 [AC_HELP_STRING([--disable-cpu-optimization],
176 [No detection or tuning flags for cpu version])],, enable_cpu_optimization=yes)
179 ### Do software 1/sqrt(x)
180 AC_ARG_ENABLE(software-invsqrt,
181 [AC_HELP_STRING([--disable-software-invsqrt],
182 [No software 1/sqrt (disabled on sgi,ibm,ia64)])],,
183 [case "${host_cpu}-${host_os}" in
184 mips*-irix* | rs6000*-aix* | powerpc*-aix | powerpc*-none | ia64*-*) enable_software_invsqrt=no ;;
185 *) enable_software_invsqrt=yes ;;
187 if test "$enable_software_invsqrt" = "yes"; then
188 AC_DEFINE(GMX_SOFTWARE_INVSQRT,,[Use the GROMACS software 1/sqrt(x)])
189 PKG_CFLAGS="$PKG_CFLAGS -DGMX_SOFTWARE_INVSQRT"
191 AM_CONDITIONAL([GMX_SOFTWARE_INVSQRT],[test "$enable_software_invsqrt" = "yes"])
193 AC_ARG_ENABLE(fahcore,
194 [AC_HELP_STRING([--enable-fahcore],
195 [Create a library with mdrun functionality])],, enable_fahcore=no)
199 # The four options below used to improve code scheduling, but the newest CPUs can usually rearrange
200 # instructions dynamically at runtime, so they might not make much difference now:
203 AC_ARG_ENABLE(all-static,
204 [AC_HELP_STRING([--enable-all-static],
205 [Make completely static binaries])],, enable_all_static=no)
206 # Dont add the -all-static flag until after the compiler test.
209 # FFT libraries - only use one...
211 [AC_HELP_STRING([--with-fft=@<:@fftw3/fftw2/mkl(>=6.0)/fftpack@:>@],
212 [FFT library to use. fftw3 is default, fftpack built in.])],,
215 AC_ARG_ENABLE(fftw-measure,
216 [AC_HELP_STRING([--disable-fftw-measure],
217 [Dont optimize FFTs. This produces binary exactly]
218 [reproducible runs (as the -reprod flag to mdrun),]
219 [and if you are using FFTW on x86 and specified its]
220 [--enable-sse/sse2 flag (NOT default in FFTW!) the]
221 [kernels used are close-to-optimal anyway.])],,
222 enable_fftw_measure=yes)
225 AC_ARG_ENABLE(threads,
226 [AC_HELP_STRING([--disable-threads],
227 [Disable parallel runs using threads])],,enable_threads=yes)
230 ### Use external BLAS/LAPACK libraries if the user wants to.
232 AC_ARG_WITH(external_blas,
233 [AC_HELP_STRING([--with-external-blas],
234 [Use system BLAS library (add to LIBS). Automatic on OS X.])],,
236 # default action - check if we are on OS X
237 case "${host_vendor}-${host_os}" in
238 apple-darwin*) with_external_blas="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
239 *) with_external_blas="no" ;;
242 AM_CONDITIONAL([GMX_EXTERNAL_BLAS], [test "$with_external_blas" = "yes"])
245 AC_ARG_WITH(external_lapack,
246 [AC_HELP_STRING([--with-external-lapack],
247 [Use system LAPACK library (add to LIBS). Automatic on OS X.])],,
249 # default action - check if we are on OS X
250 case "${host_vendor}-${host_os}" in
251 apple-darwin*) with_external_lapack="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
252 *) with_external_lapack="no" ;;
255 AM_CONDITIONAL([GMX_EXTERNAL_LAPACK], [test "$with_external_lapack" = "yes"])
260 AC_ARG_WITH(qmmm_gaussian,
261 [AC_HELP_STRING([--without-qmmm-gaussian],
262 [Use modified Gaussian0x for QM-MM (see website)])],,with_qmmm_gaussian=yes)
263 if test "$with_qmmm_gaussian" = "yes"; then
264 AC_DEFINE(GMX_QMMM_GAUSSIAN,,[Use (modified) Gaussian0x for QM-MM calculations])
268 AC_ARG_WITH(qmmm_gamess,
269 [AC_HELP_STRING([--without-qmmm-gamess],
270 [Use modified Gamess-UK for QM-MM (see website)])],,with_qmmm_gamess=no)
271 if test "$with_qmmm_gamess" = "yes"; then
272 AC_DEFINE(GMX_QMMM_GAMESS,,[Use (modified) Gamess-UK for QM-MM calculations])
276 AC_ARG_WITH(qmmm_mopac,
277 [AC_HELP_STRING([--without-qmmm-mopac],
278 [Use modified Mopac 7 for QM-MM (see website)])],,with_qmmm_mopac=no)
279 if test "$with_qmmm_mopac" = "yes"; then
280 AC_DEFINE(GMX_QMMM_MOPAC,,[Use (modified) Mopac 7 for QM-MM calculations])
284 AC_ARG_WITH(qmmm_orca,
285 [AC_HELP_STRING([--without-qmmm-orca],
286 [Use ORCA for QM-MM])],,with_qmmm_orca=no)
287 if test "$with_qmmm_orca"="yes"; then
288 AC_DEFINE(GMX_QMMM_ORCA,,[Use ORCA for QM-MM calculations])
293 [AC_HELP_STRING([--without-dlopen],
294 [do not compile with dlopen, needed to read VMD]
295 [supported file formats])],,with_dlopen=yes)
299 ############################################################
300 # Add some debug info: Who is building, and on what machine?
301 ############################################################
302 AC_DEFINE_UNQUOTED([BUILD_TIME],["`date`"],[Date and time for build])
303 AC_DEFINE_UNQUOTED([BUILD_USER],["`whoami`@`hostname`"],[User doing build])
304 AC_DEFINE_UNQUOTED([BUILD_MACHINE],["`uname -srm`"],[Hardware and OS version for build host])
307 ############################################################
308 # Checks for requirements for version information generation
309 ############################################################
311 if test -d $srcdir/.git ; then
312 AC_CHECK_PROG(have_git, git, yes, no)
313 if test "$have_git" = "yes" ; then
314 AC_MSG_CHECKING(for a recent enough git)
315 if git --git-dir=$srcdir/.git rev-list -n1 --pretty=format:%cd HEAD | grep "Mon\|Tue\|Wed\|Thu\|Fri\|Sat\|Sun" >/dev/null 2>&1; then
318 AC_DEFINE(USE_VERSION_H,,[Use generated version info])
323 if test "$generate_version" = "no" ; then
324 AC_MSG_WARN([No compatible git version found, won't be able to generate proper development version information.])
327 AM_CONDITIONAL([USE_VERSION_H],[test "$generate_version" = "yes"])
330 ############################################################
331 # Checks for programs
332 ############################################################
334 # normally we use the default compiler, but on alpha/linux we try the compaq ones first
335 case "${host_cpu}-${host_os}" in
337 cc_names="ccc cc gcc"
338 f77_names="fort f77 gfortran g77"
341 cc_names="cc icc xlc gcc"
342 f77_names="f77 ifort xlf xlf77 cf77 fl32 gfortran g77 fort77 f90 xlf90 pgf77 cf77 fort fort77 pgf90"
345 # the (non-mpi) c compiler, which is also used for programs executed during build stage
346 AC_PROG_CC( $cc_names )
347 # Check for environment variable CC_FOR_BUILD before overwriting it
348 if test -z "$CC_FOR_BUILD"; then
352 if test "$enable_gcc41_check" = "yes"; then
353 if $CC --version 2>&1 | grep 'gcc.* 4\.1' > /dev/null 2>&1; then
354 AC_MSG_ERROR([Uh-oh. Your compilers appears to be GCC version 4.1, which unfortunately produces]
355 [buggy code at high optimimzation levels. It would be a good idea to update or]
356 [use a different compiler. If you are ABSOLUTELY sure what you are doing, you]
357 [can override this check with --disable-gcc41-check.])
363 AC_SUBST(CC_FOR_BUILD)
365 if test "$enable_fortran" = "yes" -o "$enable_power6" = "yes"; then
366 AC_PROG_F77( $f77_names )
367 if test -z "$F77"; then
368 AC_MSG_ERROR([No fortran compiler found])
374 # if we are using mpi, also get an MPICC. We cannot set that in the PROG_CC macro
375 # above, since autoconf checks that the created file can be executed. This would
376 # fail on platforms where MPI executables can only be run through a batchqueue.
378 if test "$enable_mpi" = "yes"; then
380 AC_CHECK_PROGS(MPICC, mpxlc mpicc mpcc hcc, $CC)
381 # now change the normal cc to the MPI one - see the comment above.
384 AC_MSG_CHECKING([whether the MPI cc command works]) # be paranoid
385 AC_TRY_LINK([#include <mpi.h>],[int argc; char **argv; MPI_Init(&argc,&argv);],
386 AC_MSG_RESULT([yes]),AC_MSG_ERROR([Cannot compile and link MPI code with $CC]))
387 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
388 AC_DEFINE(GMX_LIB_MPI,,[Use a real MPI library])
389 PKG_CFLAGS="$PKG_CFLAGS -DGMX_LIB_MPI"
391 if test "$enable_mpi_in_place" = "yes"; then
392 # not all MPIs support MPI_IN_PLACE:
393 AC_MSG_CHECKING([for MPI_IN_PLACE in collective operations])
399 MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
403 AC_DEFINE(MPI_IN_PLACE_EXISTS,[],[MPI_IN_PLACE available for collective operations])
409 # on the cray xt3 we have to tell autoconf that we
410 # are actually cross-compiling even if the architecture
411 # of host and target are the same. so we enforce
412 # cross-compilation if __QK_USER__ is defined
413 AC_MSG_CHECKING([for catamount])
415 #if defined __QK_USER__
422 AC_DEFINE(GMX_CRAY_XT3,[],[Enable special hacks for Cray XT3])
423 PKG_CFLAGS="$PKG_CFLAGS -DGMX_CRAY_XT3"
424 AC_DEFINE(GMX_NO_SYSTEM,[],[Ignore calls to system(3)])
425 AC_DEFINE(GMX_NO_NICE,[],[Ignore calls to nice(3)])
426 AC_DEFINE(GMX_BROKEN_CALLOC,[],[Don't use calloc(3)])
427 extra_LDFLAGS="$extra_LDFLAGS -lgmalloc -lacml"
431 # end of "$enable_mpi" = "yes"
435 AH_TEMPLATE([F77_OR_C_FUNC],
436 [Set to F77_FUNC(name,NAME) if Fortran used, otherwise 'name' for C.])
437 AH_TEMPLATE([F77_OR_C_FUNC_],
438 [Set to F77_FUNC_(name,NAME) if Fortran used, otherwise 'name' for C.])
442 if test "$enable_fortran" = "yes" -o "$enable_power6" = "yes"; then
443 AC_F77_LIBRARY_LDFLAGS
445 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[F77_FUNC(name,NAME)])
446 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[F77_FUNC_(name,NAME)])
448 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[name])
449 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[name])
455 # Needed by libtool scripts?
459 if test "$enable_cpu_optimization" = "yes"; then
467 # We've postponed the threads check because we need to check with the right
470 if test "$enable_threads" = "yes"; then
471 if test "$enable_mpi" = "yes"; then
472 AC_MSG_ERROR([Cannot use both threads and MPI - yet.])
474 if test "$with_fft" = "fftw2"; then
475 AC_MSG_ERROR([fftw2 can't be used with threads. Use fftw3 or mkl.])
477 if test "$enable_fortran" = "yes"; then
478 AC_MSG_ERROR([FORTRAN is incompatible with threads and only provides a speed-up on certain IBM compilers. Use --disable-threads if you really want to use FORTRAN kernels.])
480 AC_CHECK_HEADERS(unistd.h)
481 AC_CHECK_HEADERS(sys/time.h)
482 AC_CHECK_HEADERS(sched.h)
483 AC_CHECK_FUNCS(sysconf)
485 # for now we just assume pthreads
486 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
487 LIBS="$PTHREAD_LIBS $LIBS"
488 CFLAGS="$CFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
489 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
491 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for multithreading])
494 AC_ARG_ENABLE(tmpi-profiling,
495 [AC_HELP_STRING([--enable-tmpi-profiling],
496 [Enables profiling of thread_mpi calls and wait times])],,
497 enable_tmpi_profiling=no)
498 if test "x$enable_tmpi_profiling" = "xyes"; then
499 AC_DEFINE(TMPI_PROFILE,,[Enable profiling for call and wait times])
503 AC_MSG_CHECKING(if atomic operations are supported)
505 CXXFLAGS_RET="$CXXFLAGS"
506 CFLAGS="$CFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
507 CXXFLAGS="$CXXFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
508 # this sets a variable 'tmpi_atomics' to 'yes' if there are atomics.
509 AC_COMPILE_IFELSE([#include "thread_mpi/atomic.h" ],
510 [AC_MSG_RESULT(yes); tmpi_atomics=yes],
514 This compiler+CPU combination doesn't have working atomics.
515 Thread support will be unbearably slow: disable threads.
517 Atomics should work on all but the most obscure CPU+compiler combinations;
518 if your system is not obscure -- like, for example, x86 with gcc -- please
519 contact the developers.
520 ]); tmpi_atomics=no])
522 CXXFLAGS="$CXXFLAGS_RET"
524 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
525 PKG_CFLAGS="$PKG_CFLAGS -DGMX_THREADS"
526 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
527 AM_CONDITIONAL(THREAD_PARALLEL,true)
529 AM_CONDITIONAL(THREAD_PARALLEL,false)
536 # Check integer endian
538 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
539 AC_MSG_ERROR([Cannot determine endian in compiled output])])
540 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
543 # Make sure size_t can hold pointers.
544 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
546 AC_MSG_CHECKING([that size_t can hold pointers])
550 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
551 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
555 # Check that SIGUSR1 is defined
557 AC_MSG_CHECKING([for SIGUSR1])
558 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
560 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
561 ],AC_MSG_RESULT([no]))
564 # Check if pipes are supported
566 AC_MSG_CHECKING([for pipes])
567 AC_TRY_COMPILE([#include <stdio.h>],[
568 FILE *pipe=popen("/tmp/pipe","r");
571 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
572 ],AC_MSG_RESULT([no]))
577 # Check floating-point format and endian
590 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
591 # of the broken one we might get from autoconf 2.61.
592 ACX_FUNC_FSEEKO_FIXED
597 ############################################################################
598 # Checks for libraries.
599 ############################################################################
601 # Don't add math library for intel compilers
602 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
603 AC_MSG_NOTICE([Using built-in math library with intel compiler])
605 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
609 # Disable MASS support for now.
620 if test "$enable_float" = "yes"; then
625 ACX_CHECK_FFTW2(fftw,$sizeof_real)
626 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
627 FFT_LIBS="-lfftw -lrfftw"
629 case ${ac_fftw_savedprefix} in
630 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
631 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
632 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
635 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
637 ;; # end of fftw2 check
639 fftw3) # Much simpler check than fftw2
640 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
641 # use mpicc to get includes - cpp isnt always the same compiler.
642 AC_MSG_CHECKING([for fftw3.h])
643 AC_TRY_COMPILE([#include<fftw3.h>],,[
644 # ok, look for library file too
646 if test "$enable_float" = "yes"; then
647 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
651 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
655 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
657 # not ok, echo a warning
659 [Cannot find the default external FFT library (fftw3).
660 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
661 You are STRONGLY recommended to use one of these - fftw is free.
663 Use CPPFLAGS and LDFLAGS if the library is installed in a
664 non-standard location. (see FAQ at http://www.gromacs.org)
666 If you dont care about performance you can also specify 'fftpack'
667 to use a slower set of FFTs built into Gromacs.
668 (Just install FFTW3 unless you really know what you are doing).
675 # Intel Math Kernel Library version 6 and later.
677 AC_MSG_CHECKING([for mkl_dfti.h])
678 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.]\
681 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
682 # AC_CHECK_LIB([mkl],DftiComputeForward,,
683 # AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
684 # first check for older MKLs
685 AC_CHECK_LIB([mkl],DftiComputeForward,,[have_mkl="no"])
686 if test "$have_mkl" = "no"; then
687 # we assume it's a new MKL
688 LIBS="$LIBS -liomp5 -lmkl_sequential -lmkl_core"
689 LMKL=" -liomp5 -lmkl_sequential -lmkl_core"
690 AC_CHECK_LIB([mkl_intel_lp64],DftiComputeForward,,[have_mkl10_64="no"])
691 FFT_LIBS="$LMKL -lmkl_intel_lp64"
692 if test "$have_mkl10_64" = "no"; then
693 AC_CHECK_LIB([mkl_intel],DftiComputeForward,,[have_mkl10_32="no"])
694 FFT_LIBS="$LMKL -lmkl_intel"
695 if test "$have_mkl10_32" = "no"; then
696 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0])
700 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
705 AC_MSG_WARN([The built-in FFTPACK routines are slow.
706 Are you sure you don't want to use FFTW? It is free and much faster...])
707 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
710 AC_MSG_ERROR([Unknown FFT library])
713 #restore LIBS from before fft check
716 #only fftw3 has support for pkg-config
718 if test -z "${PKG_FFT}"; then
719 AC_SUBST(PKG_FFT_LIBS,"$FFT_LIBS")
721 AC_SUBST(PKG_FFT_LIBS,"")
726 if test "$enable_fftw_measure" != "yes"; then
727 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
731 # check for xtc headers
733 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
736 AC_CHECK_HEADERS([rpc/rpc.h])
737 AC_CHECK_HEADERS([rpc/xdr.h],,,
739 # include <rpc/rpc.h>
742 AC_CHECK_LIB(nsl,xdr_float)
747 #error NO rpc.h header
752 #error No xdr.h header
754 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
756 if test "$have_xdr" != "yes"; then
757 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
758 PKG_CFLAGS="$PKG_CFLAGS -DGMX_INTERNAL_XDR"
759 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
765 ########################################################################
766 # Checks for header files and types
767 ########################################################################
769 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
770 AC_CHECK_HEADERS(unistd.h)
771 AC_CHECK_HEADERS(sys/types.h)
772 AC_CHECK_HEADERS(sys/time.h)
773 AC_CHECK_HEADERS(dirent.h,,[AC_MSG_WARN(
775 ********************************************************************
776 * WARNING! We could not find the header file dirent.h *
778 * Without this header, we will not be able to scan directories for *
779 * files, which completely breaks pdb2gmx. You will still be able *
780 * to run simulations, but you cannot prepare input data. *
781 * dirent.h is part of the POSIX 2001-1 standard, and should be *
782 * present on all UNIX-like systems, CygWin, and MinGW. *
783 ********************************************************************])])
784 ## NOTE: On native windows we do not use configure.ac
785 AC_CHECK_HEADERS(regex.h,,[AC_MSG_WARN(
787 Regular expression matching in selections will be disabled.
788 Selections still work, but the default groups can differ from
789 those obtained with regular expressions enabled.
790 Consider installing the regular expression library from GNU libc.])])
795 # Checks for additional and/or optional functions or libraries.
802 AC_CHECK_FUNCS(strcasecmp)
803 AC_CHECK_FUNCS(strdup)
804 AC_CHECK_FUNCS(gettimeofday)
806 AC_CHECK_FUNCS(isnan)
807 AC_CHECK_FUNCS(_isnan)
808 AC_CHECK_FUNCS(isfinite)
809 AC_CHECK_FUNCS(_isfinite)
810 AC_CHECK_FUNCS(fsync)
811 AC_CHECK_FUNCS(fileno)
813 # check for bool (must come late, since CFLAGS/includes might affect it)
814 AC_CHECK_TYPES([bool])
815 AC_SEARCH_LIBS(posix_memalign, c, AC_DEFINE(HAVE_POSIX_MEMALIGN, 1, Define to 1 if you have the posix_memalign function))
816 AC_SEARCH_LIBS(memalign, c, AC_DEFINE(HAVE_MEMALIGN, 1, Define to 1 if you have the memalign function))
817 AC_CHECK_FUNCS(_aligned_malloc)
818 #AC_SEARCH_LIBS(_aligned_malloc, c, AC_DEFINE(HAVE__ALIGNED_MALLOC, 1, Define to 1 if you have the _aligned_malloc function))
826 # Check integer sizes, set to zero if e.g. long long is not supported.
827 # (Note: this must come *after* type checks for the corresponding types!)
830 AC_CHECK_SIZEOF(long int)
831 AC_CHECK_SIZEOF(long long int)
832 AC_CHECK_SIZEOF(off_t)
833 AC_CHECK_SIZEOF(void*)
837 # Apple OS X is a bit strange/braindead in that it always reports itself as i386, both for
838 # 32 and 64 bit builds (even with the 64 bit kernel!).
840 # To get the SSE support right we check for the size of void * that we detected above...
841 case "${host_vendor}-${host_os}" in
843 if test $ac_cv_sizeof_voidp = 8; then
846 enable_x86_64_sse=no;
858 if test "$no_x" != "yes"; then
859 AM_CONDITIONAL(USE_X11,true)
861 AM_CONDITIONAL(USE_X11,false)
864 # GNU Scientific Library or not
866 [AC_HELP_STRING([--with-gsl],[Link to the GNU scientific library, ]
867 [enables extra functions in analysis])],,with_gsl=no)
872 if test "$with_gsl" = "yes"; then
874 AC_CHECK_HEADERS([gsl/gsl_version.h],[
875 # header found, check for libraries
876 AC_CHECK_LIB(gslcblas,main,[
877 # gslcblas library found, check main lib
878 AC_CHECK_LIB(gsl,main,[
879 # everything need for gsl found
880 GSL_LIBS="-lgsl -lgslcblas"
881 #gsl has pkg-config support
883 AC_DEFINE(HAVE_LIBGSL,1,[Do we have libgsl])
884 ],[:],[-lgslcblas])])])
892 [AC_HELP_STRING([--without-xml],[do not link to the xml2 library,]
893 [disallows the use of certain file formats])],,with_xml=yes)
896 # Check for libxml2, but it is optional, so dont stop
900 if test "$with_xml" = "yes"; then
902 ac_save_CPPFLAGS="$CPPFLAGS"
903 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
904 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
905 if test "$ac_cv_lib_xml2_main" = "yes"; then
906 INCLUDES="$INCLUDES -I/usr/include/libxml2"
909 if test "$enable_all_static" = "yes"; then
911 LDFLAGS="-static $LDFLAGS"
914 AC_MSG_CHECKING(for broken libxml2)
916 #include <libxml/parser.h>
921 AC_MSG_RESULT([no]),[AC_MSG_RESULT([yes])
922 AC_MSG_ERROR([Your libxml2 is broken for static linking, recompile it without threads or build gromacs without libxml])],[-lz])
928 CPPFLAGS="$ac_save_CPPFLAGS"
935 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
936 # and we need -L/usr/ucblib to find libucb... (stupid OS)
937 # On e.g. ibm the mass libraries must come before -lm...
938 case "${host_cpu}-${host_os}" in
941 LDFLAGS="$LDFLAGS -L/usr/ucblib"
943 *) LIBS="$LIBS $FLIBS" ;;
947 # add the Accelerate framework if enabled above.
948 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
949 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
957 # Checks for typedefs, structures, and compiler characteristics.
964 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
965 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
966 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
968 AC_CHECK_TYPES([sig_atomic_t],[],[AC_DEFINE(sig_atomic_t, int, [Define to `int' (and hope it's atomic) if <signal.h> doesn't define it.])],[[#include <signal.h>]])
973 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
974 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
975 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
977 # Use 64-bit registers (rsp/rbp) on x86_64
979 if test "$enable_x86_64_sse" = "yes"; then
980 cat > conftestasm.s << EOF
986 cat > conftestasm.s << EOF
992 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
993 if test -f conftestasm.o; then
997 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
1001 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
1004 # ok, cc understands assembly.
1006 # If we are using double precision we need SSE2
1007 if test "$enable_float" = "no"; then
1008 # test SSE2 on ia32:
1009 if test "$enable_ia32_sse" = "yes"; then
1010 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
1011 cat > conftest.s << EOF
1014 movapd 32(%esi,%edx,8),%xmm4
1018 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1019 AC_MSG_RESULT([yes])
1022 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1024 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
1026 # test SSE2 on X86_64:
1027 if test "$enable_x86_64_sse" = "yes"; then
1028 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
1029 cat > conftest.s << EOF
1032 movapd 32(%rsi,%rdx,8),%xmm4
1036 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1037 AC_MSG_RESULT([yes])
1040 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1042 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
1045 # end of double precision testing, now do single.
1046 if test "$enable_ia32_sse" = "yes"; then
1047 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
1048 cat > conftest.s << EOF
1051 movaps 32(%esi,%edx,8),%xmm4
1055 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1056 AC_MSG_RESULT([yes])
1059 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1061 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
1063 # test SSE2 on X86_64:
1064 if test "$enable_x86_64_sse" = "yes"; then
1065 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
1066 cat > conftest.s << EOF
1069 movaps 32(%rsi,%rdx,8),%xmm4
1073 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1074 AC_MSG_RESULT([yes])
1077 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1079 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
1085 # Test stuff for ia64 assembly
1087 # Nothing to test right now.
1093 # Test altivec support.
1095 if test "$enable_ppc_altivec" = "yes"; then
1096 if test "$enable_float" = "no"; then
1097 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
1098 enable_ppc_altivec=no
1100 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
1101 # should NOT do it after using -faltivec. Go figure...
1102 case "${host_os}" in
1104 # do nothing on Apple systems
1107 AC_CHECK_HEADERS([altivec.h])
1111 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
1117 AC_MSG_RESULT([yes])
1118 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
1120 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
1121 [you can get a huge performance gain by using an altivec-enabled compiler.]
1122 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
1123 [GCC, you need at least version 4.0])
1124 enable_ppc_altivec=no])
1128 if test "$enable_ia64_asm" = "yes"; then
1129 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
1130 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
1131 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
1134 if test "$enable_bluegene" = "yes"; then
1135 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
1136 AC_DEFINE_UNQUOTED(GMX_POWERPC_INVSQRT,,[Use the PowerPC hardware 1/sqrt(x)])
1137 PKG_CFLAGS="$PKG_CFLAGS -DGMX_POWERPC_INVSQRT"
1140 if test "$enable_fortran" = "yes"; then
1141 AC_DEFINE(GMX_FORTRAN,,[Enable Fortran support])
1145 # Add the appropriate assembly loops
1147 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
1148 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
1149 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
1150 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
1151 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
1152 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
1153 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
1154 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
1155 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
1159 # Check integer endian
1161 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
1162 AC_MSG_ERROR([Cannot determine endian in compiled output])])
1163 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
1167 case "${host_cpu}" in
1169 # Check if inline assembly works
1170 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
1171 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
1172 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
1173 # Check for MSVC inline assembly
1174 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
1175 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
1176 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
1185 if test "$with_dlopen" = "yes"; then
1186 AC_MSG_CHECKING(if dlopen supported)
1188 #LDFLAGS="$lt_cv_dlopen_libs $LDFLAGS" #can't make the macro, which is getting lt_cv_dlopen_libs, to work
1189 LDFLAGS_RET=$LDFLAGS
1191 if test "$enable_all_static" = "yes"; then #make sure we test also whether it works static
1192 LDFLAGS="$LDFLAGS -static"
1194 CFLAGS="-I$srcdir/include -DGMX_DLOPEN $CFLAGS"
1195 LIBS="$DLOPEN_LIBS $LIBS"
1196 AC_TRY_LINK([#include "$srcdir/src/gmxlib/vmddlopen.c"],,[
1197 AC_MSG_RESULT([yes])
1198 AC_DEFINE(GMX_DLOPEN,,[Compile with dlopen])
1199 AC_SUBST(DLOPEN_LIBS)
1202 AC_SUBST(DLOPEN_LIBS,"")
1206 LDFLAGS=$LDFLAGS_RET
1212 ########################################################################
1213 # Final output stage
1214 ########################################################################
1218 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
1220 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
1221 # libgmx single prec, no mpi.
1222 # libgmx_d double prec, no mpi.
1223 # libgmx_mpi single prec, mpi.
1224 # libgmx_mpi_d double prec, mpi.
1225 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
1226 # ones upon installation if that is the only version available.
1230 [To tell libraries apart, a suffix can be used. This is normally done
1231 automatically during ./configure (_d|_mpi|_mpi_d). But with this
1232 variable you can overwrite it
1235 if test -z "${LIBSUFFIX}" ; then
1236 if test "$enable_mpi" = "yes"; then
1239 if test "$enable_float" = "no"; then
1240 LIBSUFFIX="${LIBSUFFIX}_d"
1245 # Unless the user has explicitly requested a prefix/suffix/transform, we
1246 # use _d on double precision files. Don't add anything for mpi, but at the
1247 # end we tell the user it is possible and smart to do in some cases!
1248 if test "$program_transform_name" = "s,x,x,"; then
1249 name_transform_provided=no;
1250 if test "$enable_float" = "no"; then
1251 program_transform_name="s,\$\$,_d,"
1254 name_transform_provided=yes;
1258 # Use a variable for RPM - this way it can be
1259 # overridden with make RPM=rpm3 rpm
1263 if test "$enable_fahcore" = "yes"; then
1264 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
1265 if test "$enable_mpi" = "yes"; then
1266 CFLAGS="$CFLAGS -DMPI"
1269 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
1272 if test "$enable_all_static" = "yes"; then
1273 LDFLAGS="$LDFLAGS -all-static"
1276 # we have asm source, so this is necessary for automake 1.6
1282 AC_SUBST(PKG_CFLAGS)
1284 AC_CONFIG_FILES([ Makefile ])
1285 AC_CONFIG_FILES([ src/Makefile ])
1286 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1287 AC_CONFIG_FILES([ src/gmxlib/libgmx${LIBSUFFIX}.pc:src/gmxlib/libgmx.pc.in ])
1288 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1289 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1290 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1291 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1292 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1293 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1294 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1295 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1296 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1297 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1298 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1299 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1300 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1301 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1302 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1303 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1304 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1305 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1306 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1307 AC_CONFIG_FILES([ include/Makefile ])
1308 AC_CONFIG_FILES([ include/types/Makefile ])
1309 AC_CONFIG_FILES([ include/thread_mpi/Makefile ])
1310 AC_CONFIG_FILES([ include/thread_mpi/atomic/Makefile ])
1311 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1312 AC_CONFIG_FILES([ src/mdlib/libmd${LIBSUFFIX}.pc:src/mdlib/libmd.pc.in ])
1313 AC_CONFIG_FILES([ src/kernel/Makefile ])
1314 AC_CONFIG_FILES([ src/kernel/libgmxpreprocess${LIBSUFFIX}.pc:src/kernel/libgmxpreprocess.pc.in ])
1315 AC_CONFIG_FILES([ src/tools/Makefile ])
1316 AC_CONFIG_FILES([ src/tools/libgmxana${LIBSUFFIX}.pc:src/tools/libgmxana.pc.in ])
1317 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1318 AC_CONFIG_FILES([ src/contrib/Makefile ])
1319 AC_CONFIG_FILES([ scripts/Makefile ])
1320 AC_CONFIG_FILES([ admin/Makefile ])
1321 AC_CONFIG_FILES([ share/Makefile ])
1322 AC_CONFIG_FILES([ share/tutor/Makefile ])
1323 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1324 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1325 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1326 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1327 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1328 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1329 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1330 AC_CONFIG_FILES([ share/template/Makefile ])
1331 AC_CONFIG_FILES([ share/top/Makefile ])
1332 AC_CONFIG_FILES([ share/top/gmx.ff/Makefile ])
1333 AC_CONFIG_FILES([ share/top/gmx2.ff/Makefile ])
1334 AC_CONFIG_FILES([ share/top/encadv.ff/Makefile ])
1335 AC_CONFIG_FILES([ share/top/encads.ff/Makefile ])
1336 AC_CONFIG_FILES([ share/top/oplsaa.ff/Makefile ])
1337 AC_CONFIG_FILES([ share/top/gromos43a1.ff/Makefile ])
1338 AC_CONFIG_FILES([ share/top/gromos43a2.ff/Makefile ])
1339 AC_CONFIG_FILES([ share/top/gromos45a3.ff/Makefile ])
1340 AC_CONFIG_FILES([ share/top/gromos53a5.ff/Makefile ])
1341 AC_CONFIG_FILES([ share/top/gromos53a6.ff/Makefile ])
1342 AC_CONFIG_FILES([ share/top/charmm27.ff/Makefile ])
1343 AC_CONFIG_FILES([ share/top/amber94.ff/Makefile ])
1344 AC_CONFIG_FILES([ share/top/amber96.ff/Makefile ])
1345 AC_CONFIG_FILES([ share/top/amberGS.ff/Makefile ])
1346 AC_CONFIG_FILES([ share/top/amber99.ff/Makefile ])
1347 AC_CONFIG_FILES([ share/top/amber99sb.ff/Makefile ])
1348 AC_CONFIG_FILES([ share/top/amber99sb-ildn.ff/Makefile ])
1349 AC_CONFIG_FILES([ share/top/amber03.ff/Makefile ])
1350 AC_CONFIG_FILES([ share/html/Makefile ])
1351 AC_CONFIG_FILES([ share/html/images/Makefile ])
1352 AC_CONFIG_FILES([ share/html/online/Makefile ])
1353 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1354 AC_CONFIG_FILES([ Doxyfile ])
1363 #########################################################
1364 # Echo some important info, to avoid stupid mistakes
1367 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1369 echo "* You are compiling a double precision version of Gromacs -"
1370 echo " program names will be suffixed with _d to avoid overwriting single"
1371 echo " precision files. You can override it with --program-suffix"
1374 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1376 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1377 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1378 echo " versions. This is useful e.g. on supercomputers where you usually"
1379 echo " cannot run MPI-linked programs on the login node."
1380 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1381 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1382 echo " installed you can issue make mdrun; make install-mdrun."
1385 echo " There are known problems with some MPI implementations:"
1386 echo " OpenMPI version < 1.4.1"
1387 echo " MVAPICH2 version <= 1.4.1"
1390 if test "$enable_shared" = "no"; then
1392 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1393 echo " the binaries might be less portable. Why not try --enable-shared ?"
1397 if test "$tmpi_atomics" = "no"; then
1399 echo "* This compiler+CPU combination doesn't have working atomic operations."
1400 echo " Thread support will be unbearably slow: the default number of threads"
1401 echo " is set to 1."
1402 echo " Atomics should work on all but the most obscure CPU+compiler"
1403 echo " combinations; if your system is not obscure (like, for example, x86"
1404 echo " with gcc) please contact the developers."