1 #######################################################################
2 # Process this file wth autoconf to produce a configure script.
3 #######################################################################
6 AC_INIT(gromacs, 4.5.1, [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="6:0:0"
18 AC_SUBST(SHARED_VERSION_INFO)
23 #######################################################################
24 # Simple options and makefile variables
25 #######################################################################
29 [AC_HELP_STRING([--disable-float],
30 [Use double instead of single precision])],, enable_float=yes)
33 [AC_HELP_STRING([--enable-double],
34 [Same effect as --disable-float])],, enable_double=no)
35 if test "$enable_double" = "yes"; then
38 if test "$enable_float" = "no"; then
39 AC_DEFINE(GMX_DOUBLE,,[Compile in double precision])
40 PKG_CFLAGS="$PKG_CFLAGS -DGMX_DOUBLE"
42 AM_CONDITIONAL([GMX_DOUBLE],[test "$enable_float" = "no"])
47 AC_ARG_ENABLE(fortran,
48 [AC_HELP_STRING([--enable-fortran],
49 [Use Fortran kernels])],,
50 [case "${host_cpu}-${host_os}" in
51 sparc*-solaris* | alpha*-* | rs6000*-aix* | powerpc*-aix* | mips*-irix*) enable_fortran=yes ;;
52 *) enable_fortran=no ;;
54 # always use CC for linking:
55 AC_SUBST(F77LINK,"\$(LINK)")
57 #On some systems GNU libtool's la files are more confusing for libtool than helpful due to the
58 #hard coded paths/libs in the files. And for better linking we have pkg-config files (.pc).
59 AC_ARG_ENABLE(la-files,
60 [AS_HELP_STRING([--disable-la-files],[Do NOT install GNU libtool's la files])],,
61 [enable_la_files=yes])
62 AM_CONDITIONAL(NO_LA_FILES,[test "$enable_la_files" = no])
69 [AC_HELP_STRING([--enable-mpi],
70 [Compile for parallel runs using MPI]
71 [(instead of threads)])],,enable_mpi=no)
75 AC_ARG_ENABLE(mpi-environment,
76 [AC_HELP_STRING([--enable-mpi-environment=VAR],
77 [Only start parallel runs when VAR is set])],,
78 [case "${host_cpu}" in
79 mips*-irix*) enable_mpi_environment="MPI_ENVIRONMENT" ;;
80 *) enable_mpi_environment=no ;;
82 if test "$enable_mpi_environment" != "no"; then
83 AC_DEFINE_UNQUOTED(GMX_CHECK_MPI_ENV,"$enable_mpi_environment",[If defined, only start MPI runs when this variable is set])
87 AC_ARG_ENABLE(mpi-in-place,
88 [AC_HELP_STRING([--disable-mpi-in-place],
89 [Disable MPI_IN_PLACE. For MPI implementations]
90 [that have broken support for it ]
91 [(some versions of MPICH, for example).])],, enable_mpi_in_place=yes)
96 [AC_HELP_STRING([--enable-debug],
97 [Add -g to other command line arguments])],,enable_debug=no)
99 ### IA32 assembly code
100 AC_ARG_ENABLE(ia32_sse,
101 [AC_HELP_STRING([--disable-ia32-sse],
102 [Don't build SSE/SSE2 assembly loops on ia32])],,enable_ia32_sse=yes)
104 case "${host_cpu}-${host_vendor}" in
106 *) enable_ia32_sse=no ;;
109 ### AMD64 assembly code
110 AC_ARG_ENABLE(x86_64_sse,
111 [AC_HELP_STRING([--disable-x86-64-sse],
112 [Don't build SSE assembly loops on X86_64])],,enable_x86_64_sse=yes)
113 case "${host_cpu}-${host_vendor}" in
114 x86_64-* | amd64-*) ;;
116 *) enable_x86_64_sse=no ;;
120 ### Altivec on powerpc (motorola)
121 AC_ARG_ENABLE(ppc_altivec,
122 [AC_HELP_STRING([--disable-ppc-altivec],
123 [Don't build Altivec loops on PowerPC])],,enable_ppc_altivec=undef)
124 # Power3/4/5 running AIX does not support altivec. We identify this with vendor=IBM.
125 # IBM powerpc 970 boxes run linux, and have vendor=unknown.
126 if test "$enable_ppc_altivec" = "undef"; then
127 case "${host_cpu}-${host_vendor}" in
128 ppc*-ibm* | powerpc*-ibm*) enable_ppc_altivec=no ;;
129 ppc*-* | powerpc*-*) enable_ppc_altivec=yes ;;
130 *) enable_ppc_altivec=no ;;
134 ###################################
135 ## Detect buggy version of gcc
136 ###################################
137 AC_ARG_ENABLE(gcc41_check,
138 [AC_HELP_STRING([--disable-gcc41-check],
139 [Disable the check for buggy gcc 4.1])],,enable_gcc41_check=yes)
143 ### ia64 assembly code
144 AC_ARG_ENABLE(ia64_asm,
145 [AC_HELP_STRING([--enable-ia64-asm],
146 [Build assembly loops on ia64])],,enable_ia64_asm=no)
147 case "${host_cpu}" in
149 *) enable_ia64_asm=no ;;
153 # IBM Power6-specific optimization
154 AC_ARG_ENABLE(power6,
155 [AC_HELP_STRING([--enable-power6],
156 [Use IBM Power6-specific F77 kernels])],,enable_power6=no)
157 if test "$enable_power6" = "yes"; then
158 AC_DEFINE(GMX_POWER6,,[Enable IBM Power6-specific F77 kernels])
161 AC_ARG_ENABLE(bluegene,
162 [AC_HELP_STRING([--enable-bluegene],
163 [Build assembly intrinsics kernels on bluegene])],,enable_bluegene=no)
166 ### Optimize for host cpu version
167 AC_ARG_ENABLE(cpu-optimization,
168 [AC_HELP_STRING([--disable-cpu-optimization],
169 [No detection or tuning flags for cpu version])],, enable_cpu_optimization=yes)
172 ### Do software 1/sqrt(x)
173 AC_ARG_ENABLE(software-invsqrt,
174 [AC_HELP_STRING([--disable-software-invsqrt],
175 [No software 1/sqrt (disabled on sgi,ibm,ia64)])],,
176 [case "${host_cpu}-${host_os}" in
177 mips*-irix* | rs6000*-aix* | powerpc*-aix | powerpc*-none | ia64*-*) enable_software_invsqrt=no ;;
178 *) enable_software_invsqrt=yes ;;
180 if test "$enable_software_invsqrt" = "yes"; then
181 AC_DEFINE(GMX_SOFTWARE_INVSQRT,,[Use the GROMACS software 1/sqrt(x)])
182 PKG_CFLAGS="$PKG_CFLAGS -DGMX_SOFTWARE_INVSQRT"
184 AM_CONDITIONAL([GMX_SOFTWARE_INVSQRT],[test "$enable_software_invsqrt" = "yes"])
186 AC_ARG_ENABLE(fahcore,
187 [AC_HELP_STRING([--enable-fahcore],
188 [Create a library with mdrun functionality])],, enable_fahcore=no)
192 # The four options below used to improve code scheduling, but the newest CPUs can usually rearrange
193 # instructions dynamically at runtime, so they might not make much difference now:
196 AC_ARG_ENABLE(all-static,
197 [AC_HELP_STRING([--enable-all-static],
198 [Make completely static binaries])],, enable_all_static=no)
199 # Dont add the -all-static flag until after the compiler test.
202 # FFT libraries - only use one...
204 [AC_HELP_STRING([--with-fft=@<:@fftw3/fftw2/mkl(>=6.0)/fftpack@:>@],
205 [FFT library to use. fftw3 is default, fftpack built in.])],,
208 AC_ARG_ENABLE(fftw-measure,
209 [AC_HELP_STRING([--disable-fftw-measure],
210 [Dont optimize FFTs. This produces binary exactly]
211 [reproducible runs (as the -reprod flag to mdrun),]
212 [and if you are using FFTW on x86 and specified its]
213 [--enable-sse/sse2 flag (NOT default in FFTW!) the]
214 [kernels used are close-to-optimal anyway.])],,
215 enable_fftw_measure=yes)
218 AC_ARG_ENABLE(threads,
219 [AC_HELP_STRING([--disable-threads],
220 [Disable parallel runs using threads])],,enable_threads=yes)
223 ### Use external BLAS/LAPACK libraries if the user wants to.
225 AC_ARG_WITH(external_blas,
226 [AC_HELP_STRING([--with-external-blas],
227 [Use system BLAS library (add to LIBS). Automatic on OS X.])],,
229 # default action - check if we are on OS X
230 case "${host_vendor}-${host_os}" in
231 apple-darwin*) with_external_blas="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
232 *) with_external_blas="no" ;;
235 AM_CONDITIONAL([GMX_EXTERNAL_BLAS], [test "$with_external_blas" = "yes"])
238 AC_ARG_WITH(external_lapack,
239 [AC_HELP_STRING([--with-external-lapack],
240 [Use system LAPACK library (add to LIBS). Automatic on OS X.])],,
242 # default action - check if we are on OS X
243 case "${host_vendor}-${host_os}" in
244 apple-darwin*) with_external_lapack="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
245 *) with_external_lapack="no" ;;
248 AM_CONDITIONAL([GMX_EXTERNAL_LAPACK], [test "$with_external_lapack" = "yes"])
253 AC_ARG_WITH(qmmm_gaussian,
254 [AC_HELP_STRING([--without-qmmm-gaussian],
255 [Use modified Gaussian0x for QM-MM (see website)])],,with_qmmm_gaussian=yes)
256 if test "$with_qmmm_gaussian" = "yes"; then
257 AC_DEFINE(GMX_QMMM_GAUSSIAN,,[Use (modified) Gaussian0x for QM-MM calculations])
261 AC_ARG_WITH(qmmm_gamess,
262 [AC_HELP_STRING([--without-qmmm-gamess],
263 [Use modified Gamess-UK for QM-MM (see website)])],,with_qmmm_gamess=no)
264 if test "$with_qmmm_gamess" = "yes"; then
265 AC_DEFINE(GMX_QMMM_GAMESS,,[Use (modified) Gamess-UK for QM-MM calculations])
269 AC_ARG_WITH(qmmm_mopac,
270 [AC_HELP_STRING([--without-qmmm-mopac],
271 [Use modified Mopac 7 for QM-MM (see website)])],,with_qmmm_mopac=no)
272 if test "$with_qmmm_mopac" = "yes"; then
273 AC_DEFINE(GMX_QMMM_MOPAC,,[Use (modified) Mopac 7 for QM-MM calculations])
277 AC_ARG_WITH(qmmm_orca,
278 [AC_HELP_STRING([--without-qmmm-orca],
279 [Use ORCA for QM-MM])],,with_qmmm_orca=no)
280 if test "$with_qmmm_orca"="yes"; then
281 AC_DEFINE(GMX_QMMM_ORCA,,[Use ORCA for QM-MM calculations])
286 [AC_HELP_STRING([--without-dlopen],
287 [do not compile with dlopen, needed to read VMD]
288 [supported file formats])],,with_dlopen=yes)
292 ############################################################
293 # Add some debug info: Who is building, and on what machine?
294 ############################################################
295 AC_DEFINE_UNQUOTED([BUILD_TIME],["`date`"],[Date and time for build])
296 AC_DEFINE_UNQUOTED([BUILD_USER],["`whoami`@`hostname`"],[User doing build])
297 AC_DEFINE_UNQUOTED([BUILD_MACHINE],["`uname -srm`"],[Hardware and OS version for build host])
300 ############################################################
301 # Checks for requirements for version information generation
302 ############################################################
304 if test -d $srcdir/.git ; then
305 AC_CHECK_PROG(have_git, git, yes, no)
306 if test "$have_git" = "yes" ; then
307 AC_MSG_CHECKING(for a recent enough git)
308 if git --git-dir=$srcdir/.git rev-list -n1 --pretty=format:%cd HEAD | grep "Mon\|Tue\|Wed\|Thu\|Fri\|Sat\|Sun" >/dev/null 2>&1; then
311 AC_DEFINE(USE_VERSION_H,,[Use generated version info])
316 if test "$generate_version" = "no" ; then
317 AC_MSG_WARN([No compatible git version found, won't be able to generate proper development version information.])
320 AM_CONDITIONAL([USE_VERSION_H],[test "$generate_version" = "yes"])
323 ############################################################
324 # Checks for programs
325 ############################################################
327 # normally we use the default compiler, but on alpha/linux we try the compaq ones first
328 case "${host_cpu}-${host_os}" in
330 cc_names="ccc cc gcc"
331 f77_names="fort f77 gfortran g77"
334 cc_names="cc icc xlc gcc"
335 f77_names="f77 ifort xlf xlf77 cf77 fl32 gfortran g77 fort77 f90 xlf90 pgf77 cf77 fort fort77 pgf90"
338 # the (non-mpi) c compiler, which is also used for programs executed during build stage
339 AC_PROG_CC( $cc_names )
340 # Check for environment variable CC_FOR_BUILD before overwriting it
341 if test -z "$CC_FOR_BUILD"; then
345 if test "$enable_gcc41_check" = "yes"; then
346 if $CC --version 2>&1 | grep 'gcc.* 4\.1' > /dev/null 2>&1; then
347 AC_MSG_ERROR([Uh-oh. Your compilers appears to be GCC version 4.1, which unfortunately produces]
348 [buggy code at high optimimzation levels. It would be a good idea to update or]
349 [use a different compiler. If you are ABSOLUTELY sure what you are doing, you]
350 [can override this check with --disable-gcc41-check.])
356 AC_SUBST(CC_FOR_BUILD)
358 if test "$enable_fortran" = "yes" -o "$enable_power6" = "yes"; then
359 AC_PROG_F77( $f77_names )
360 if test -z "$F77"; then
361 AC_MSG_ERROR([No fortran compiler found])
367 # if we are using mpi, also get an MPICC. We cannot set that in the PROG_CC macro
368 # above, since autoconf checks that the created file can be executed. This would
369 # fail on platforms where MPI executables can only be run through a batchqueue.
371 if test "$enable_mpi" = "yes"; then
373 AC_CHECK_PROGS(MPICC, mpxlc mpicc mpcc hcc, $CC)
374 # now change the normal cc to the MPI one - see the comment above.
377 AC_MSG_CHECKING([whether the MPI cc command works]) # be paranoid
378 AC_TRY_LINK([#include <mpi.h>],[int argc; char **argv; MPI_Init(&argc,&argv);],
379 AC_MSG_RESULT([yes]),AC_MSG_ERROR([Cannot compile and link MPI code with $CC]))
380 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
381 AC_DEFINE(GMX_LIB_MPI,,[Use a real MPI library])
382 PKG_CFLAGS="$PKG_CFLAGS -DGMX_LIB_MPI"
384 if test "$enable_mpi_in_place" = "yes"; then
385 # not all MPIs support MPI_IN_PLACE:
386 AC_MSG_CHECKING([for MPI_IN_PLACE in collective operations])
392 MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
396 AC_DEFINE(MPI_IN_PLACE_EXISTS,[],[MPI_IN_PLACE available for collective operations])
402 # on the cray xt3 we have to tell autoconf that we
403 # are actually cross-compiling even if the architecture
404 # of host and target are the same. so we enforce
405 # cross-compilation if __QK_USER__ is defined
406 AC_MSG_CHECKING([for catamount])
408 #if defined __QK_USER__
415 AC_DEFINE(GMX_CRAY_XT3,[],[Enable special hacks for Cray XT3])
416 PKG_CFLAGS="$PKG_CFLAGS -DGMX_CRAY_XT3"
417 AC_DEFINE(GMX_NO_SYSTEM,[],[Ignore calls to system(3)])
418 AC_DEFINE(GMX_NO_NICE,[],[Ignore calls to nice(3)])
419 AC_DEFINE(GMX_BROKEN_CALLOC,[],[Don't use calloc(3)])
420 extra_LDFLAGS="$extra_LDFLAGS -lgmalloc -lacml"
424 # end of "$enable_mpi" = "yes"
428 AH_TEMPLATE([F77_OR_C_FUNC],
429 [Set to F77_FUNC(name,NAME) if Fortran used, otherwise 'name' for C.])
430 AH_TEMPLATE([F77_OR_C_FUNC_],
431 [Set to F77_FUNC_(name,NAME) if Fortran used, otherwise 'name' for C.])
435 if test "$enable_fortran" = "yes" -o "$enable_power6" = "yes"; then
436 AC_F77_LIBRARY_LDFLAGS
438 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[F77_FUNC(name,NAME)])
439 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[F77_FUNC_(name,NAME)])
441 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[name])
442 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[name])
448 # Needed by libtool scripts?
452 if test "$enable_cpu_optimization" = "yes"; then
460 # We've postponed the threads check because we need to check with the right
463 if test "$enable_threads" = "yes"; then
464 if test "$enable_mpi" = "yes"; then
465 AC_MSG_ERROR([Cannot use both threads and MPI - yet.])
467 if test "$with_fft" = "fftw2"; then
468 AC_MSG_ERROR([fftw2 can't be used with threads. Use fftw3 or mkl.])
470 if test "$enable_fortran" = "yes"; then
471 AC_MSG_ERROR([FORTRAN is incompatible with threads and only provides a speed-up on certain IBM compilers. Use --disable-threads if you really want to use FORTRAN kernels.])
473 AC_CHECK_HEADERS(unistd.h)
474 AC_CHECK_HEADERS(sys/time.h)
475 AC_CHECK_HEADERS(sched.h)
476 AC_CHECK_FUNCS(sysconf)
478 # for now we just assume pthreads
479 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
480 LIBS="$PTHREAD_LIBS $LIBS"
481 CFLAGS="$CFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
482 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
484 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for multithreading])
487 AC_ARG_ENABLE(tmpi-profiling,
488 [AC_HELP_STRING([--enable-tmpi-profiling],
489 [Enables profiling of thread_mpi calls and wait times])],,
490 enable_tmpi_profiling=no)
491 if test "x$enable_tmpi_profiling" = "xyes"; then
492 AC_DEFINE(TMPI_PROFILE,,[Enable profiling for call and wait times])
496 AC_MSG_CHECKING(if atomic operations are supported)
498 CXXFLAGS_RET="$CXXFLAGS"
499 CFLAGS="$CFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
500 CXXFLAGS="$CXXFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
501 # this sets a variable 'tmpi_atomics' to 'yes' if there are atomics.
502 AC_COMPILE_IFELSE([#include "thread_mpi/atomic.h" ],
503 [AC_MSG_RESULT(yes); tmpi_atomics=yes],
507 This compiler+CPU combination doesn't have working atomics.
508 Thread support will be unbearably slow: disable threads.
510 Atomics should work on all but the most obscure CPU+compiler combinations;
511 if your system is not obscure -- like, for example, x86 with gcc -- please
512 contact the developers.
513 ]); tmpi_atomics=no])
515 CXXFLAGS="$CXXFLAGS_RET"
517 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
518 PKG_CFLAGS="$PKG_CFLAGS -DGMX_THREADS"
519 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
520 AM_CONDITIONAL(THREAD_PARALLEL,true)
522 AM_CONDITIONAL(THREAD_PARALLEL,false)
529 # Check integer endian
531 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
532 AC_MSG_ERROR([Cannot determine endian in compiled output])])
533 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
536 # Make sure size_t can hold pointers.
537 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
539 AC_MSG_CHECKING([that size_t can hold pointers])
543 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
544 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
548 # Check that SIGUSR1 is defined
550 AC_MSG_CHECKING([for SIGUSR1])
551 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
553 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
554 ],AC_MSG_RESULT([no]))
557 # Check if pipes are supported
559 AC_MSG_CHECKING([for pipes])
560 AC_TRY_COMPILE([#include <stdio.h>],[
561 FILE *pipe=popen("/tmp/pipe","r");
564 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
565 ],AC_MSG_RESULT([no]))
570 # Check floating-point format and endian
583 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
584 # of the broken one we might get from autoconf 2.61.
585 ACX_FUNC_FSEEKO_FIXED
590 ############################################################################
591 # Checks for libraries.
592 ############################################################################
594 # Don't add math library for intel compilers
595 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
596 AC_MSG_NOTICE([Using built-in math library with intel compiler])
598 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
602 # Disable MASS support for now.
613 if test "$enable_float" = "yes"; then
618 ACX_CHECK_FFTW2(fftw,$sizeof_real)
619 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
620 FFT_LIBS="-lfftw -lrfftw"
622 case ${ac_fftw_savedprefix} in
623 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
624 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
625 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
628 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
630 ;; # end of fftw2 check
632 fftw3) # Much simpler check than fftw2
633 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
634 # use mpicc to get includes - cpp isnt always the same compiler.
635 AC_MSG_CHECKING([for fftw3.h])
636 AC_TRY_COMPILE([#include<fftw3.h>],,[
637 # ok, look for library file too
639 if test "$enable_float" = "yes"; then
640 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
644 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
648 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
650 # not ok, echo a warning
652 [Cannot find the default external FFT library (fftw3).
653 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
654 You are STRONGLY recommended to use one of these - fftw is free.
656 Use CPPFLAGS and LDFLAGS if the library is installed in a
657 non-standard location. (see FAQ at http://www.gromacs.org)
659 If you dont care about performance you can also specify 'fftpack'
660 to use a slower set of FFTs built into Gromacs.
661 (Just install FFTW3 unless you really know what you are doing).
668 # Intel Math Kernel Library version 6 and later.
670 AC_MSG_CHECKING([for mkl_dfti.h])
671 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.]\
674 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
675 # AC_CHECK_LIB([mkl],DftiComputeForward,,
676 # AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
677 # first check for older MKLs
678 AC_CHECK_LIB([mkl],DftiComputeForward,,[have_mkl="no"])
679 if test "$have_mkl" = "no"; then
680 # we assume it's a new MKL
681 LIBS="$LIBS -liomp5 -lmkl_sequential -lmkl_core"
682 LMKL=" -liomp5 -lmkl_sequential -lmkl_core"
683 AC_CHECK_LIB([mkl_intel_lp64],DftiComputeForward,,[have_mkl10_64="no"])
684 FFT_LIBS="$LMKL -lmkl_intel_lp64"
685 if test "$have_mkl10_64" = "no"; then
686 AC_CHECK_LIB([mkl_intel],DftiComputeForward,,[have_mkl10_32="no"])
687 FFT_LIBS="$LMKL -lmkl_intel"
688 if test "$have_mkl10_32" = "no"; then
689 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0])
693 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
698 AC_MSG_WARN([The built-in FFTPACK routines are slow.
699 Are you sure you don't want to use FFTW? It is free and much faster...])
700 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
703 AC_MSG_ERROR([Unknown FFT library])
706 #restore LIBS from before fft check
709 #only fftw3 has support for pkg-config
711 if test -z "${PKG_FFT}"; then
712 AC_SUBST(PKG_FFT_LIBS,"$FFT_LIBS")
714 AC_SUBST(PKG_FFT_LIBS,"")
719 if test "$enable_fftw_measure" != "yes"; then
720 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
724 # check for xtc headers
726 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
729 AC_CHECK_HEADERS([rpc/rpc.h])
730 AC_CHECK_HEADERS([rpc/xdr.h],,,
732 # include <rpc/rpc.h>
735 AC_CHECK_LIB(nsl,xdr_float)
740 #error NO rpc.h header
745 #error No xdr.h header
747 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
749 if test "$have_xdr" != "yes"; then
750 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
751 PKG_CFLAGS="$PKG_CFLAGS -DGMX_INTERNAL_XDR"
752 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
758 ########################################################################
759 # Checks for header files and types
760 ########################################################################
762 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
763 AC_CHECK_HEADERS(unistd.h)
764 AC_CHECK_HEADERS(sys/types.h)
765 AC_CHECK_HEADERS(sys/time.h)
766 AC_CHECK_HEADERS(dirent.h,,[AC_MSG_WARN(
768 ********************************************************************
769 * WARNING! We could not find the header file dirent.h *
771 * Without this header, we will not be able to scan directories for *
772 * files, which completely breaks pdb2gmx. You will still be able *
773 * to run simulations, but you cannot prepare input data. *
774 * dirent.h is part of the POSIX 2001-1 standard, and should be *
775 * present on all UNIX-like systems, CygWin, and MinGW. *
776 ********************************************************************])])
777 ## NOTE: On native windows we do not use configure.ac
778 AC_CHECK_HEADERS(regex.h,,[AC_MSG_WARN(
780 Regular expression matching in selections will be disabled.
781 Selections still work, but the default groups can differ from
782 those obtained with regular expressions enabled.
783 Consider installing the regular expression library from GNU libc.])])
788 # Checks for additional and/or optional functions or libraries.
795 AC_CHECK_FUNCS(strcasecmp)
796 AC_CHECK_FUNCS(strdup)
797 AC_CHECK_FUNCS(gettimeofday)
799 AC_CHECK_FUNCS(isnan)
800 AC_CHECK_FUNCS(_isnan)
801 AC_CHECK_FUNCS(isfinite)
802 AC_CHECK_FUNCS(_isfinite)
803 AC_CHECK_FUNCS(fsync)
804 AC_CHECK_FUNCS(fileno)
806 # check for bool (must come late, since CFLAGS/includes might affect it)
807 AC_CHECK_TYPES([bool])
808 AC_SEARCH_LIBS(posix_memalign, c, AC_DEFINE(HAVE_POSIX_MEMALIGN, 1, Define to 1 if you have the posix_memalign function))
809 AC_SEARCH_LIBS(memalign, c, AC_DEFINE(HAVE_MEMALIGN, 1, Define to 1 if you have the memalign function))
810 AC_CHECK_FUNCS(_aligned_malloc)
811 #AC_SEARCH_LIBS(_aligned_malloc, c, AC_DEFINE(HAVE__ALIGNED_MALLOC, 1, Define to 1 if you have the _aligned_malloc function))
819 # Check integer sizes, set to zero if e.g. long long is not supported.
820 # (Note: this must come *after* type checks for the corresponding types!)
823 AC_CHECK_SIZEOF(long int)
824 AC_CHECK_SIZEOF(long long int)
825 AC_CHECK_SIZEOF(off_t)
826 AC_CHECK_SIZEOF(void*)
830 # Apple OS X is a bit strange/braindead in that it always reports itself as i386, both for
831 # 32 and 64 bit builds (even with the 64 bit kernel!).
833 # To get the SSE support right we check for the size of void * that we detected above...
834 case "${host_vendor}-${host_os}" in
836 if test $ac_cv_sizeof_voidp = 8; then
839 enable_x86_64_sse=no;
851 if test "$no_x" != "yes"; then
852 AM_CONDITIONAL(USE_X11,true)
854 AM_CONDITIONAL(USE_X11,false)
857 # GNU Scientific Library or not
859 [AC_HELP_STRING([--with-gsl],[Link to the GNU scientific library, ]
860 [enables extra functions in analysis])],,with_gsl=no)
865 if test "$with_gsl" = "yes"; then
867 AC_CHECK_HEADERS([gsl/gsl_version.h],[
868 # header found, check for libraries
869 AC_CHECK_LIB(gslcblas,main,[
870 # gslcblas library found, check main lib
871 AC_CHECK_LIB(gsl,main,[
872 # everything need for gsl found
873 GSL_LIBS="-lgsl -lgslcblas"
874 #gsl has pkg-config support
876 AC_DEFINE(HAVE_LIBGSL,1,[Do we have libgsl])
877 ],[:],[-lgslcblas])])])
885 [AC_HELP_STRING([--without-xml],[do not link to the xml2 library,]
886 [disallows the use of certain file formats])],,with_xml=yes)
889 # Check for libxml2, but it is optional, so dont stop
893 if test "$with_xml" = "yes"; then
895 ac_save_CPPFLAGS="$CPPFLAGS"
896 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
897 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
898 if test "$ac_cv_lib_xml2_main" = "yes"; then
899 INCLUDES="$INCLUDES -I/usr/include/libxml2"
902 if test "$enable_all_static" = "yes"; then
904 LDFLAGS="-static $LDFLAGS"
907 AC_MSG_CHECKING(for broken libxml2)
909 #include <libxml/parser.h>
914 AC_MSG_RESULT([no]),[AC_MSG_RESULT([yes])
915 AC_MSG_ERROR([Your libxml2 is broken for static linking, recompile it without threads or build gromacs without libxml])],[-lz])
921 CPPFLAGS="$ac_save_CPPFLAGS"
928 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
929 # and we need -L/usr/ucblib to find libucb... (stupid OS)
930 # On e.g. ibm the mass libraries must come before -lm...
931 case "${host_cpu}-${host_os}" in
934 LDFLAGS="$LDFLAGS -L/usr/ucblib"
936 *) LIBS="$LIBS $FLIBS" ;;
940 # add the Accelerate framework if enabled above.
941 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
942 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
950 # Checks for typedefs, structures, and compiler characteristics.
957 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
958 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
959 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
961 AC_CHECK_TYPES([sig_atomic_t],[],[AC_DEFINE(sig_atomic_t, int, [Define to `int' (and hope it's atomic) if <signal.h> doesn't define it.])],[[#include <signal.h>]])
966 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
967 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
968 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
970 # Use 64-bit registers (rsp/rbp) on x86_64
972 if test "$enable_x86_64_sse" = "yes"; then
973 cat > conftestasm.s << EOF
979 cat > conftestasm.s << EOF
985 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
986 if test -f conftestasm.o; then
990 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
994 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
997 # ok, cc understands assembly.
999 # If we are using double precision we need SSE2
1000 if test "$enable_float" = "no"; then
1001 # test SSE2 on ia32:
1002 if test "$enable_ia32_sse" = "yes"; then
1003 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
1004 cat > conftest.s << EOF
1007 movapd 32(%esi,%edx,8),%xmm4
1011 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1012 AC_MSG_RESULT([yes])
1015 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1017 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
1019 # test SSE2 on X86_64:
1020 if test "$enable_x86_64_sse" = "yes"; then
1021 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
1022 cat > conftest.s << EOF
1025 movapd 32(%rsi,%rdx,8),%xmm4
1029 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1030 AC_MSG_RESULT([yes])
1033 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1035 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
1038 # end of double precision testing, now do single.
1039 if test "$enable_ia32_sse" = "yes"; then
1040 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
1041 cat > conftest.s << EOF
1044 movaps 32(%esi,%edx,8),%xmm4
1048 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1049 AC_MSG_RESULT([yes])
1052 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1054 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
1056 # test SSE2 on X86_64:
1057 if test "$enable_x86_64_sse" = "yes"; then
1058 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
1059 cat > conftest.s << EOF
1062 movaps 32(%rsi,%rdx,8),%xmm4
1066 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1067 AC_MSG_RESULT([yes])
1070 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1072 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
1078 # Test stuff for ia64 assembly
1080 # Nothing to test right now.
1086 # Test altivec support.
1088 if test "$enable_ppc_altivec" = "yes"; then
1089 if test "$enable_float" = "no"; then
1090 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
1091 enable_ppc_altivec=no
1093 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
1094 # should NOT do it after using -faltivec. Go figure...
1095 case "${host_os}" in
1097 # do nothing on Apple systems
1100 AC_CHECK_HEADERS([altivec.h])
1104 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
1110 AC_MSG_RESULT([yes])
1111 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
1113 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
1114 [you can get a huge performance gain by using an altivec-enabled compiler.]
1115 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
1116 [GCC, you need at least version 4.0])
1117 enable_ppc_altivec=no])
1121 if test "$enable_ia64_asm" = "yes"; then
1122 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
1123 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
1124 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
1127 if test "$enable_bluegene" = "yes"; then
1128 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
1129 AC_DEFINE_UNQUOTED(GMX_POWERPC_INVSQRT,,[Use the PowerPC hardware 1/sqrt(x)])
1130 PKG_CFLAGS="$PKG_CFLAGS -DGMX_POWERPC_INVSQRT"
1133 if test "$enable_fortran" = "yes"; then
1134 AC_DEFINE(GMX_FORTRAN,,[Enable Fortran support])
1138 # Add the appropriate assembly loops
1140 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
1141 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
1142 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
1143 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
1144 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
1145 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
1146 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
1147 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
1148 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
1152 # Check integer endian
1154 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
1155 AC_MSG_ERROR([Cannot determine endian in compiled output])])
1156 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
1160 case "${host_cpu}" in
1162 # Check if inline assembly works
1163 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
1164 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
1165 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
1166 # Check for MSVC inline assembly
1167 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
1168 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
1169 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
1178 if test "$with_dlopen" = "yes"; then
1179 AC_MSG_CHECKING(if dlopen supported)
1181 #LDFLAGS="$lt_cv_dlopen_libs $LDFLAGS" #can't make the macro, which is getting lt_cv_dlopen_libs, to work
1182 LDFLAGS_RET=$LDFLAGS
1184 if test "$enable_all_static" = "yes"; then #make sure we test also whether it works static
1185 LDFLAGS="$LDFLAGS -static"
1187 CFLAGS="-I$srcdir/include -DGMX_DLOPEN $CFLAGS"
1188 LIBS="$DLOPEN_LIBS $LIBS"
1189 AC_TRY_LINK([#include "$srcdir/src/gmxlib/vmddlopen.c"],,[
1190 AC_MSG_RESULT([yes])
1191 AC_DEFINE(GMX_DLOPEN,,[Compile with dlopen])
1192 AC_SUBST(DLOPEN_LIBS)
1195 AC_SUBST(DLOPEN_LIBS,"")
1199 LDFLAGS=$LDFLAGS_RET
1205 ########################################################################
1206 # Final output stage
1207 ########################################################################
1211 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
1213 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
1214 # libgmx single prec, no mpi.
1215 # libgmx_d double prec, no mpi.
1216 # libgmx_mpi single prec, mpi.
1217 # libgmx_mpi_d double prec, mpi.
1218 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
1219 # ones upon installation if that is the only version available.
1223 [To tell libraries apart, a suffix can be used. This is normally done
1224 automatically during ./configure (_d|_mpi|_mpi_d). But with this
1225 variable you can overwrite it
1228 if test -z "${LIBSUFFIX}" ; then
1229 if test "$enable_mpi" = "yes"; then
1232 if test "$enable_float" = "no"; then
1233 LIBSUFFIX="${LIBSUFFIX}_d"
1238 # Unless the user has explicitly requested a prefix/suffix/transform, we
1239 # use _d on double precision files. Don't add anything for mpi, but at the
1240 # end we tell the user it is possible and smart to do in some cases!
1241 if test "$program_transform_name" = "s,x,x,"; then
1242 name_transform_provided=no;
1243 if test "$enable_float" = "no"; then
1244 program_transform_name="s,\$\$,_d,"
1247 name_transform_provided=yes;
1251 # Use a variable for RPM - this way it can be
1252 # overridden with make RPM=rpm3 rpm
1256 if test "$enable_fahcore" = "yes"; then
1257 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
1258 if test "$enable_mpi" = "yes"; then
1259 CFLAGS="$CFLAGS -DMPI"
1262 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
1265 if test "$enable_all_static" = "yes"; then
1266 LDFLAGS="$LDFLAGS -all-static"
1269 # we have asm source, so this is necessary for automake 1.6
1275 AC_SUBST(PKG_CFLAGS)
1277 AC_CONFIG_FILES([ Makefile ])
1278 AC_CONFIG_FILES([ src/Makefile ])
1279 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1280 AC_CONFIG_FILES([ src/gmxlib/libgmx${LIBSUFFIX}.pc:src/gmxlib/libgmx.pc.in ])
1281 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1282 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1283 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1284 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1285 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1286 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1287 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1288 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1289 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1290 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1291 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1292 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1293 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1294 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1295 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1296 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1297 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1298 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1299 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1300 AC_CONFIG_FILES([ include/Makefile ])
1301 AC_CONFIG_FILES([ include/types/Makefile ])
1302 AC_CONFIG_FILES([ include/thread_mpi/Makefile ])
1303 AC_CONFIG_FILES([ include/thread_mpi/atomic/Makefile ])
1304 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1305 AC_CONFIG_FILES([ src/mdlib/libmd${LIBSUFFIX}.pc:src/mdlib/libmd.pc.in ])
1306 AC_CONFIG_FILES([ src/kernel/Makefile ])
1307 AC_CONFIG_FILES([ src/kernel/libgmxpreprocess${LIBSUFFIX}.pc:src/kernel/libgmxpreprocess.pc.in ])
1308 AC_CONFIG_FILES([ src/tools/Makefile ])
1309 AC_CONFIG_FILES([ src/tools/libgmxana${LIBSUFFIX}.pc:src/tools/libgmxana.pc.in ])
1310 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1311 AC_CONFIG_FILES([ src/contrib/Makefile ])
1312 AC_CONFIG_FILES([ scripts/Makefile ])
1313 AC_CONFIG_FILES([ admin/Makefile ])
1314 AC_CONFIG_FILES([ share/Makefile ])
1315 AC_CONFIG_FILES([ share/tutor/Makefile ])
1316 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1317 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1318 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1319 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1320 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1321 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1322 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1323 AC_CONFIG_FILES([ share/template/Makefile ])
1324 AC_CONFIG_FILES([ share/top/Makefile ])
1325 AC_CONFIG_FILES([ share/top/gmx.ff/Makefile ])
1326 AC_CONFIG_FILES([ share/top/gmx2.ff/Makefile ])
1327 AC_CONFIG_FILES([ share/top/encadv.ff/Makefile ])
1328 AC_CONFIG_FILES([ share/top/encads.ff/Makefile ])
1329 AC_CONFIG_FILES([ share/top/oplsaa.ff/Makefile ])
1330 AC_CONFIG_FILES([ share/top/gromos43a1.ff/Makefile ])
1331 AC_CONFIG_FILES([ share/top/gromos43a2.ff/Makefile ])
1332 AC_CONFIG_FILES([ share/top/gromos45a3.ff/Makefile ])
1333 AC_CONFIG_FILES([ share/top/gromos53a5.ff/Makefile ])
1334 AC_CONFIG_FILES([ share/top/gromos53a6.ff/Makefile ])
1335 AC_CONFIG_FILES([ share/top/charmm27.ff/Makefile ])
1336 AC_CONFIG_FILES([ share/top/amber94.ff/Makefile ])
1337 AC_CONFIG_FILES([ share/top/amber96.ff/Makefile ])
1338 AC_CONFIG_FILES([ share/top/amberGS.ff/Makefile ])
1339 AC_CONFIG_FILES([ share/top/amber99.ff/Makefile ])
1340 AC_CONFIG_FILES([ share/top/amber99sb.ff/Makefile ])
1341 AC_CONFIG_FILES([ share/top/amber99sb-ildn.ff/Makefile ])
1342 AC_CONFIG_FILES([ share/top/amber03.ff/Makefile ])
1343 AC_CONFIG_FILES([ share/html/Makefile ])
1344 AC_CONFIG_FILES([ share/html/images/Makefile ])
1345 AC_CONFIG_FILES([ share/html/online/Makefile ])
1346 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1347 AC_CONFIG_FILES([ Doxyfile ])
1356 #########################################################
1357 # Echo some important info, to avoid stupid mistakes
1360 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1362 echo "* You are compiling a double precision version of Gromacs -"
1363 echo " program names will be suffixed with _d to avoid overwriting single"
1364 echo " precision files. You can override it with --program-suffix"
1367 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1369 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1370 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1371 echo " versions. This is useful e.g. on supercomputers where you usually"
1372 echo " cannot run MPI-linked programs on the login node."
1373 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1374 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1375 echo " installed you can issue make mdrun; make install-mdrun."
1378 echo " There are known problems with some MPI implementations:"
1379 echo " OpenMPI version < 1.4.1"
1380 echo " MVAPICH2 version <= 1.4.1"
1383 if test "$enable_shared" = "no"; then
1385 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1386 echo " the binaries might be less portable. Why not try --enable-shared ?"
1390 if test "$tmpi_atomics" = "no"; then
1392 echo "* This compiler+CPU combination doesn't have working atomic operations."
1393 echo " Thread support will be unbearably slow: the default number of threads"
1394 echo " is set to 1."
1395 echo " Atomics should work on all but the most obscure CPU+compiler"
1396 echo " combinations; if your system is not obscure (like, for example, x86"
1397 echo " with gcc) please contact the developers."