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)")
63 [AC_HELP_STRING([--enable-mpi],
64 [Compile for parallel runs using MPI]
65 [(instead of threads)])],,enable_mpi=no)
69 AC_ARG_ENABLE(mpi-environment,
70 [AC_HELP_STRING([--enable-mpi-environment=VAR],
71 [Only start parallel runs when VAR is set])],,
72 [case "${host_cpu}" in
73 mips*-irix*) enable_mpi_environment="MPI_ENVIRONMENT" ;;
74 *) enable_mpi_environment=no ;;
76 if test "$enable_mpi_environment" != "no"; then
77 AC_DEFINE_UNQUOTED(GMX_CHECK_MPI_ENV,"$enable_mpi_environment",[If defined, only start MPI runs when this variable is set])
81 AC_ARG_ENABLE(mpi-in-place,
82 [AC_HELP_STRING([--disable-mpi-in-place],
83 [Disable MPI_IN_PLACE. For MPI implementations]
84 [that have broken support for it ]
85 [(some versions of MPICH, for example).])],, enable_mpi_in_place=yes)
90 [AC_HELP_STRING([--enable-debug],
91 [Add -g to other command line arguments])],,enable_debug=no)
93 ### IA32 assembly code
94 AC_ARG_ENABLE(ia32_sse,
95 [AC_HELP_STRING([--disable-ia32-sse],
96 [Don't build SSE/SSE2 assembly loops on ia32])],,enable_ia32_sse=yes)
98 case "${host_cpu}-${host_vendor}" in
100 *) enable_ia32_sse=no ;;
103 ### AMD64 assembly code
104 AC_ARG_ENABLE(x86_64_sse,
105 [AC_HELP_STRING([--disable-x86-64-sse],
106 [Don't build SSE assembly loops on X86_64])],,enable_x86_64_sse=yes)
107 case "${host_cpu}-${host_vendor}" in
108 x86_64-* | amd64-*) ;;
110 *) enable_x86_64_sse=no ;;
114 ### Altivec on powerpc (motorola)
115 AC_ARG_ENABLE(ppc_altivec,
116 [AC_HELP_STRING([--disable-ppc-altivec],
117 [Don't build Altivec loops on PowerPC])],,enable_ppc_altivec=undef)
118 # Power3/4/5 running AIX does not support altivec. We identify this with vendor=IBM.
119 # IBM powerpc 970 boxes run linux, and have vendor=unknown.
120 if test "$enable_ppc_altivec" = "undef"; then
121 case "${host_cpu}-${host_vendor}" in
122 ppc*-ibm* | powerpc*-ibm*) enable_ppc_altivec=no ;;
123 ppc*-* | powerpc*-*) enable_ppc_altivec=yes ;;
124 *) enable_ppc_altivec=no ;;
128 ###################################
129 ## Detect buggy version of gcc
130 ###################################
131 AC_ARG_ENABLE(gcc41_check,
132 [AC_HELP_STRING([--disable-gcc41-check],
133 [Disable the check for buggy gcc 4.1])],,enable_gcc41_check=yes)
137 ### ia64 assembly code
138 AC_ARG_ENABLE(ia64_asm,
139 [AC_HELP_STRING([--enable-ia64-asm],
140 [Build assembly loops on ia64])],,enable_ia64_asm=no)
141 case "${host_cpu}" in
143 *) enable_ia64_asm=no ;;
147 # IBM Power6-specific optimization
148 AC_ARG_ENABLE(power6,
149 [AC_HELP_STRING([--enable-power6],
150 [Use IBM Pwr6/PPC440/PPC450-specific F77 kernels])],,enable_power6=no)
151 if test "$enable_power6" = "yes"; then
152 AC_DEFINE(GMX_POWER6,,[Enable IBM Pwr6/PPC440/PPC450-specific F77 kernels])
155 AC_ARG_ENABLE(bluegene,
156 [AC_HELP_STRING([--enable-bluegene],
157 [Build assembly intrinsics kernels on bluegene])],,enable_bluegene=no)
160 ### Optimize for host cpu version
161 AC_ARG_ENABLE(cpu-optimization,
162 [AC_HELP_STRING([--disable-cpu-optimization],
163 [No detection or tuning flags for cpu version])],, enable_cpu_optimization=yes)
166 ### Do software 1/sqrt(x)
167 AC_ARG_ENABLE(software-invsqrt,
168 [AC_HELP_STRING([--disable-software-invsqrt],
169 [No software 1/sqrt (disabled on sgi,ibm,ia64)])],,
170 [case "${host_cpu}-${host_os}" in
171 mips*-irix* | rs6000*-aix* | powerpc*-aix | ia64*-*) enable_software_invsqrt=no ;;
172 *) enable_software_invsqrt=yes ;;
174 if test "$enable_software_invsqrt" = "yes"; then
175 AC_DEFINE(GMX_SOFTWARE_INVSQRT,,[Use the GROMACS sGMX_INTERNAL_XDRsqrt(x)])
176 PKG_CFLAGS="$PKG_CFLAGS -DGMX_SOFTWARE_INVSQRT"
178 AM_CONDITIONAL([GMX_SOFTWARE_INVSQRT],[test "$enable_software_invsqrt" = "yes"])
180 AC_ARG_ENABLE(fahcore,
181 [AC_HELP_STRING([--enable-fahcore],
182 [Create a library with mdrun functionality])],, enable_fahcore=no)
186 # The four options below used to improve code scheduling, but the newest CPUs can usually rearrange
187 # instructions dynamically at runtime, so they might not make much difference now:
190 AC_ARG_ENABLE(all-static,
191 [AC_HELP_STRING([--enable-all-static],
192 [Make completely static binaries])],, enable_all_static=no)
193 # Dont add the -all-static flag until after the compiler test.
196 # FFT libraries - only use one...
198 [AC_HELP_STRING([--with-fft=@<:@fftw3/fftw2/mkl(>=6.0)/fftpack@:>@],
199 [FFT library to use. fftw3 is default, fftpack built in.])],,
202 AC_ARG_ENABLE(fftw-measure,
203 [AC_HELP_STRING([--disable-fftw-measure],
204 [Dont optimize FFTs. This produces binary exactly]
205 [reproducible runs (as the -reprod flag to mdrun),]
206 [and if you are using FFTW on x86 and specified its]
207 [--enable-sse/sse2 flag (NOT default in FFTW!) the]
208 [kernels used are close-to-optimal anyway.])],,
209 enable_fftw_measure=yes)
212 AC_ARG_ENABLE(threads,
213 [AC_HELP_STRING([--disable-threads],
214 [Disable parallel runs using threads])],,enable_threads=yes)
217 ### Use external BLAS/LAPACK libraries if the user wants to.
219 AC_ARG_WITH(external_blas,
220 [AC_HELP_STRING([--with-external-blas],
221 [Use system BLAS library (add to LIBS). Automatic on OS X.])],,
223 # default action - check if we are on OS X
224 case "${host_vendor}-${host_os}" in
225 apple-darwin*) with_external_blas="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
226 *) with_external_blas="no" ;;
229 AM_CONDITIONAL([GMX_EXTERNAL_BLAS], [test "$with_external_blas" = "yes"])
232 AC_ARG_WITH(external_lapack,
233 [AC_HELP_STRING([--with-external-lapack],
234 [Use system LAPACK library (add to LIBS). Automatic on OS X.])],,
236 # default action - check if we are on OS X
237 case "${host_vendor}-${host_os}" in
238 apple-darwin*) with_external_lapack="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
239 *) with_external_lapack="no" ;;
242 AM_CONDITIONAL([GMX_EXTERNAL_LAPACK], [test "$with_external_lapack" = "yes"])
247 AC_ARG_WITH(qmmm_gaussian,
248 [AC_HELP_STRING([--without-qmmm-gaussian],
249 [Use modified Gaussian0x for QM-MM (see website)])],,with_qmmm_gaussian=yes)
250 if test "$with_qmmm_gaussian" = "yes"; then
251 AC_DEFINE(GMX_QMMM_GAUSSIAN,,[Use (modified) Gaussian0x for QM-MM calculations])
255 AC_ARG_WITH(qmmm_gamess,
256 [AC_HELP_STRING([--without-qmmm-gamess],
257 [Use modified Gamess-UK for QM-MM (see website)])],,with_qmmm_gamess=no)
258 if test "$with_qmmm_gamess" = "yes"; then
259 AC_DEFINE(GMX_QMMM_GAMESS,,[Use (modified) Gamess-UK for QM-MM calculations])
263 AC_ARG_WITH(qmmm_mopac,
264 [AC_HELP_STRING([--without-qmmm-mopac],
265 [Use modified Mopac 7 for QM-MM (see website)])],,with_qmmm_mopac=no)
266 if test "$with_qmmm_mopac" = "yes"; then
267 AC_DEFINE(GMX_QMMM_MOPAC,,[Use (modified) Mopac 7 for QM-MM calculations])
271 AC_ARG_WITH(qmmm_orca,
272 [AC_HELP_STRING([--without-qmmm-orca],
273 [Use ORCA for QM-MM])],,with_qmmm_orca=no)
274 if test "$with_qmmm_orca"="yes"; then
275 AC_DEFINE(GMX_QMMM_ORCA,,[Use ORCA for QM-MM calculations])
280 [AC_HELP_STRING([--without-dlopen],
281 [do not compile with dlopen, needed to read VMD]
282 [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])
294 ############################################################
295 # Checks for requirements for version information generation
296 ############################################################
298 if test -d $srcdir/.git ; then
299 AC_CHECK_PROG(have_git, git, yes, no)
300 if test "$have_git" = "yes" ; then
301 AC_MSG_CHECKING(for a recent enough git)
302 if git --git-dir=$srcdir/.git rev-list -n1 --pretty=format:%cd HEAD | grep "Mon\|Tue\|Wed\|Thu\|Fri\|Sat\|Sun" >/dev/null 2>&1; then
305 AC_DEFINE(USE_VERSION_H,,[Use generated version info])
310 if test "$generate_version" = "no" ; then
311 AC_MSG_WARN([No compatible git version found, won't be able to generate proper development version information.])
314 AM_CONDITIONAL([USE_VERSION_H],[test "$generate_version" = "yes"])
317 ############################################################
318 # Checks for programs
319 ############################################################
321 # normally we use the default compiler, but on alpha/linux we try the compaq ones first
322 case "${host_cpu}-${host_os}" in
324 cc_names="ccc cc gcc"
325 f77_names="fort f77 gfortran g77"
328 cc_names="cc icc xlc gcc"
329 f77_names="f77 ifort xlf xlf77 cf77 fl32 gfortran g77 fort77 f90 xlf90 pgf77 cf77 fort fort77 pgf90"
332 # the (non-mpi) c compiler, which is also used for programs executed during build stage
333 AC_PROG_CC( $cc_names )
334 # Check for environment variable CC_FOR_BUILD before overwriting it
335 if test -z "$CC_FOR_BUILD"; then
339 if test "$enable_gcc41_check" = "yes"; then
340 if $CC --version 2>&1 | grep 'gcc.* 4\.1' > /dev/null 2>&1; then
341 AC_MSG_ERROR([Uh-oh. Your compilers appears to be GCC version 4.1, which unfortunately produces]
342 [buggy code at high optimimzation levels. It would be a good idea to update or]
343 [use a different compiler. If you are ABSOLUTELY sure what you are doing, you]
344 [can override this check with --disable-gcc41-check.])
350 AC_SUBST(CC_FOR_BUILD)
352 if test "$enable_fortran" = "yes" -o "$enable_power6" = "yes"; then
353 AC_PROG_F77( $f77_names )
354 if test -z "$F77"; then
355 AC_MSG_ERROR([No fortran compiler found])
361 # if we are using mpi, also get an MPICC. We cannot set that in the PROG_CC macro
362 # above, since autoconf checks that the created file can be executed. This would
363 # fail on platforms where MPI executables can only be run through a batchqueue.
365 if test "$enable_mpi" = "yes"; then
367 AC_CHECK_PROGS(MPICC, mpxlc mpicc mpcc hcc, $CC)
368 # now change the normal cc to the MPI one - see the comment above.
371 AC_MSG_CHECKING([whether the MPI cc command works]) # be paranoid
372 AC_TRY_LINK([#include <mpi.h>],[int argc; char **argv; MPI_Init(&argc,&argv);],
373 AC_MSG_RESULT([yes]),AC_MSG_ERROR([Cannot compile and link MPI code with $CC]))
374 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
375 AC_DEFINE(GMX_LIB_MPI,,[Use a real MPI library])
376 PKG_CFLAGS="$PKG_CFLAGS -DGMX_LIB_MPI"
378 if test "$enable_mpi_in_place" = "yes"; then
379 # not all MPIs support MPI_IN_PLACE:
380 AC_MSG_CHECKING([for MPI_IN_PLACE in collective operations])
386 MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
390 AC_DEFINE(MPI_IN_PLACE_EXISTS,[],[MPI_IN_PLACE available for collective operations])
396 # on the cray xt3 we have to tell autoconf that we
397 # are actually cross-compiling even if the architecture
398 # of host and target are the same. so we enforce
399 # cross-compilation if __QK_USER__ is defined
400 AC_MSG_CHECKING([for catamount])
402 #if defined __QK_USER__
409 AC_DEFINE(GMX_CRAY_XT3,[],[Enable special hacks for Cray XT3])
410 PKG_CFLAGS="$PKG_CFLAGS -DGMX_CRAY_XT3"
411 AC_DEFINE(GMX_NO_SYSTEM,[],[Ignore calls to system(3)])
412 AC_DEFINE(GMX_NO_NICE,[],[Ignore calls to nice(3)])
413 AC_DEFINE(GMX_BROKEN_CALLOC,[],[Don't use calloc(3)])
414 extra_LDFLAGS="$extra_LDFLAGS -lgmalloc -lacml"
418 # end of "$enable_mpi" = "yes"
422 AH_TEMPLATE([F77_OR_C_FUNC],
423 [Set to F77_FUNC(name,NAME) if Fortran used, otherwise 'name' for C.])
424 AH_TEMPLATE([F77_OR_C_FUNC_],
425 [Set to F77_FUNC_(name,NAME) if Fortran used, otherwise 'name' for C.])
429 if test "$enable_fortran" = "yes" -o "$enable_power6" = "yes"; then
430 AC_F77_LIBRARY_LDFLAGS
432 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[F77_FUNC(name,NAME)])
433 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[F77_FUNC_(name,NAME)])
435 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[name])
436 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[name])
442 # Needed by libtool scripts?
446 if test "$enable_cpu_optimization" = "yes"; then
454 # We've postponed the threads check because we need to check with the right
457 if test "$enable_threads" = "yes"; then
458 if test "$enable_mpi" = "yes"; then
459 AC_MSG_ERROR([Cannot use both threads and MPI - yet.])
461 if test "$with_fft" = "fftw2"; then
462 AC_MSG_ERROR([fftw2 can't be used with threads. Use fftw3 or mkl.])
464 AC_CHECK_HEADERS(unistd.h)
465 AC_CHECK_HEADERS(sys/time.h)
466 AC_CHECK_HEADERS(sched.h)
467 AC_CHECK_FUNCS(sysconf)
469 # for now we just assume pthreads
470 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
471 LIBS="$PTHREAD_LIBS $LIBS"
472 CFLAGS="$CFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
473 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
475 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for multithreading])
478 AC_ARG_ENABLE(tmpi-profiling,
479 [AC_HELP_STRING([--enable-tmpi-profiling],
480 [Enables profiling of thread_mpi calls and wait times])],,
481 enable_tmpi_profiling=no)
482 if test "x$enable_tmpi_profiling" = "xyes"; then
483 AC_DEFINE(TMPI_PROFILE,,[Enable profiling for call and wait times])
487 AC_MSG_CHECKING(if atomic operations are supported)
489 CXXFLAGS_RET="$CXXFLAGS"
490 CFLAGS="$CFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
491 CXXFLAGS="$CXXFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
492 # this sets a variable 'tmpi_atomics' to 'yes' if there are atomics.
493 AC_COMPILE_IFELSE([#include "thread_mpi/atomic.h" ],
494 [AC_MSG_RESULT(yes); tmpi_atomics=yes],
498 This compiler+CPU combination doesn't have working atomics.
499 Thread support will be unbearably slow: disable threads.
501 Atomics should work on all but the most obscure CPU+compiler combinations;
502 if your system is not obscure -- like, for example, x86 with gcc -- please
503 contact the developers.
504 ]); tmpi_atomics=no])
506 CXXFLAGS="$CXXFLAGS_RET"
508 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
509 PKG_CFLAGS="$PKG_CFLAGS -DGMX_THREADS"
510 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
511 AM_CONDITIONAL(THREAD_PARALLEL,true)
513 AM_CONDITIONAL(THREAD_PARALLEL,false)
520 # Check integer endian
522 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
523 AC_MSG_ERROR([Cannot determine endian in compiled output])])
524 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
527 # Make sure size_t can hold pointers.
528 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
530 AC_MSG_CHECKING([that size_t can hold pointers])
534 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
535 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
539 # Check that SIGUSR1 is defined
541 AC_MSG_CHECKING([for SIGUSR1])
542 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
544 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
545 ],AC_MSG_RESULT([no]))
548 # Check if pipes are supported
550 AC_MSG_CHECKING([for pipes])
551 AC_TRY_COMPILE([#include <stdio.h>],[
552 FILE *pipe=popen("/tmp/pipe","r");
555 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
556 ],AC_MSG_RESULT([no]))
561 # Check floating-point format and endian
573 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
574 # of the broken one we might get from autoconf 2.61.
575 ACX_FUNC_FSEEKO_FIXED
580 ############################################################################
581 # Checks for libraries.
582 ############################################################################
584 # Don't add math library for intel compilers
585 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
586 AC_MSG_NOTICE([Using built-in math library with intel compiler])
588 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
592 # Disable MASS support for now.
603 if test "$enable_float" = "yes"; then
608 ACX_CHECK_FFTW2(fftw,$sizeof_real)
609 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
610 FFT_LIBS="-lfftw -lrfftw"
612 case ${ac_fftw_savedprefix} in
613 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
614 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
615 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
618 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
620 ;; # end of fftw2 check
622 fftw3) # Much simpler check than fftw2
623 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
624 # use mpicc to get includes - cpp isnt always the same compiler.
625 AC_MSG_CHECKING([for fftw3.h])
626 AC_TRY_COMPILE([#include<fftw3.h>],,[
627 # ok, look for library file too
629 if test "$enable_float" = "yes"; then
630 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
634 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
638 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
640 # not ok, echo a warning
642 [Cannot find the default external FFT library (fftw3).
643 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
644 You are STRONGLY recommended to use one of these - fftw is free.
646 Use CPPFLAGS and LDFLAGS if the library is installed in a
647 non-standard location. (see FAQ at http://www.gromacs.org)
649 If you dont care about performance you can also specify 'fftpack'
650 to use a slower set of FFTs built into Gromacs.
651 (Just install FFTW3 unless you really know what you are doing).
658 # Intel Math Kernel Library version 6 and later.
660 AC_MSG_CHECKING([for mkl_dfti.h])
661 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.]\
664 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
665 # AC_CHECK_LIB([mkl],DftiComputeForward,,
666 # AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
667 # first check for older MKLs
668 AC_CHECK_LIB([mkl],DftiComputeForward,,[have_mkl="no"])
669 if test "$have_mkl" = "no"; then
670 # we assume it's a new MKL
671 LIBS="$LIBS -liomp5 -lmkl_sequential -lmkl_core"
672 LMKL=" -liomp5 -lmkl_sequential -lmkl_core"
673 AC_CHECK_LIB([mkl_intel_lp64],DftiComputeForward,,[have_mkl10_64="no"])
674 FFT_LIBS="$LMKL -lmkl_intel_lp64"
675 if test "$have_mkl10_64" = "no"; then
676 AC_CHECK_LIB([mkl_intel],DftiComputeForward,,[have_mkl10_32="no"])
677 FFT_LIBS="$LMKL -lmkl_intel"
678 if test "$have_mkl10_32" = "no"; then
679 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0])
683 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
688 AC_MSG_WARN([The built-in FFTPACK routines are slow.
689 Are you sure you don't want to use FFTW? It is free and much faster...])
690 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
693 AC_MSG_ERROR([Unknown FFT library])
696 #restore LIBS from before fft check
699 #only fftw3 has support for pkg-config
701 if test -z "${PKG_FFT}"; then
702 AC_SUBST(PKG_FFT_LIBS,"$FFT_LIBS")
704 AC_SUBST(PKG_FFT_LIBS,"")
709 if test "$enable_fftw_measure" != "yes"; then
710 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
714 # check for xtc headers
716 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
719 AC_CHECK_HEADERS([rpc/rpc.h])
720 AC_CHECK_HEADERS([rpc/xdr.h],,,
722 # include <rpc/rpc.h>
725 AC_CHECK_LIB(nsl,xdr_float)
730 #error NO rpc.h header
735 #error No xdr.h header
737 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
739 if test "$have_xdr" != "yes"; then
740 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
741 PKG_CFLAGS="$PKG_CFLAGS -DGMX_INTERNAL_XDR"
742 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
748 ########################################################################
749 # Checks for header files and types
750 ########################################################################
752 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
753 AC_CHECK_HEADERS(unistd.h)
754 AC_CHECK_HEADERS(sys/types.h)
755 AC_CHECK_HEADERS(sys/time.h)
756 AC_CHECK_HEADERS(dirent.h,,[AC_MSG_WARN(
758 ********************************************************************
759 * WARNING! We could not find the header file dirent.h *
761 * Without this header, we will not be able to scan directories for *
762 * files, which completely breaks pdb2gmx. You will still be able *
763 * to run simulations, but you cannot prepare input data. *
764 * dirent.h is part of the POSIX 2001-1 standard, and should be *
765 * present on all UNIX-like systems, CygWin, and MinGW. *
766 ********************************************************************])])
767 ## NOTE: On native windows we do not use configure.ac
768 AC_CHECK_HEADERS(regex.h,,[AC_MSG_WARN(
770 Regular expression matching in selections will be disabled.
771 Selections still work, but the default groups can differ from
772 those obtained with regular expressions enabled.
773 Consider installing the regular expression library from GNU libc.])])
778 # Checks for additional and/or optional functions or libraries.
785 AC_CHECK_FUNCS(strcasecmp)
786 AC_CHECK_FUNCS(strdup)
787 AC_CHECK_FUNCS(gettimeofday)
789 AC_CHECK_FUNCS(isnan)
790 AC_CHECK_FUNCS(_isnan)
791 AC_CHECK_FUNCS(isfinite)
792 AC_CHECK_FUNCS(_isfinite)
793 AC_CHECK_FUNCS(fsync)
794 AC_CHECK_FUNCS(fileno)
796 # check for bool (must come late, since CFLAGS/includes might affect it)
797 AC_CHECK_TYPES([bool])
798 AC_SEARCH_LIBS(posix_memalign, c, AC_DEFINE(HAVE_POSIX_MEMALIGN, 1, Define to 1 if you have the posix_memalign function))
799 AC_SEARCH_LIBS(memalign, c, AC_DEFINE(HAVE_MEMALIGN, 1, Define to 1 if you have the memalign function))
800 AC_CHECK_FUNCS(_aligned_malloc)
801 #AC_SEARCH_LIBS(_aligned_malloc, c, AC_DEFINE(HAVE__ALIGNED_MALLOC, 1, Define to 1 if you have the _aligned_malloc function))
809 # Check integer sizes, set to zero if e.g. long long is not supported.
810 # (Note: this must come *after* type checks for the corresponding types!)
813 AC_CHECK_SIZEOF(long int)
814 AC_CHECK_SIZEOF(long long int)
815 AC_CHECK_SIZEOF(off_t)
816 AC_CHECK_SIZEOF(void*)
820 # Apple OS X is a bit strange/braindead in that it always reports itself as i386, both for
821 # 32 and 64 bit builds (even with the 64 bit kernel!).
823 # To get the SSE support right we check for the size of void * that we detected above...
824 case "${host_vendor}-${host_os}" in
826 if test $ac_cv_sizeof_voidp = 8; then
829 enable_x86_64_sse=no;
841 if test "$no_x" != "yes"; then
842 AM_CONDITIONAL(USE_X11,true)
844 AM_CONDITIONAL(USE_X11,false)
847 # GNU Scientific Library or not
849 [AC_HELP_STRING([--with-gsl],[Link to the GNU scientific library, ]
850 [enables extra functions in analysis])],,with_gsl=no)
855 if test "$with_gsl" = "yes"; then
857 AC_CHECK_HEADERS([gsl/gsl_version.h],[
858 # header found, check for libraries
859 AC_CHECK_LIB(gslcblas,main,[
860 # gslcblas library found, check main lib
861 AC_CHECK_LIB(gsl,main,[
862 # everything need for gsl found
863 GSL_LIBS="-lgsl -lgslcblas"
864 #gsl has pkg-config support
866 AC_DEFINE(HAVE_LIBGSL,1,[Do we have libgsl])
867 ],[:],[-lgslcblas])])])
875 [AC_HELP_STRING([--without-xml],[do not link to the xml2 library,]
876 [disallows the use of certain file formats])],,with_xml=yes)
879 # Check for libxml2, but it is optional, so dont stop
883 if test "$with_xml" = "yes"; then
885 ac_save_CPPFLAGS="$CPPFLAGS"
886 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
887 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
888 if test "$ac_cv_lib_xml2_main" = "yes"; then
889 INCLUDES="$INCLUDES -I/usr/include/libxml2"
892 if test "$enable_all_static" = "yes"; then
894 LDFLAGS="-static $LDFLAGS"
897 AC_MSG_CHECKING(for broken libxml2)
899 #include <libxml/parser.h>
904 AC_MSG_RESULT([no]),[AC_MSG_RESULT([yes])
905 AC_MSG_ERROR([Your libxml2 is broken for static linking, recompile it without threads or build gromacs without libxml])],[-lz])
911 CPPFLAGS="$ac_save_CPPFLAGS"
918 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
919 # and we need -L/usr/ucblib to find libucb... (stupid OS)
920 # On e.g. ibm the mass libraries must come before -lm...
921 case "${host_cpu}-${host_os}" in
924 LDFLAGS="$LDFLAGS -L/usr/ucblib"
926 *) LIBS="$LIBS $FLIBS" ;;
930 # add the Accelerate framework if enabled above.
931 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
932 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
940 # Checks for typedefs, structures, and compiler characteristics.
947 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
948 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
949 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
951 AC_CHECK_TYPES([sig_atomic_t],[],[AC_DEFINE(sig_atomic_t, int, [Define to `int' (and hope it's atomic) if <signal.h> doesn't define it.])],[[#include <signal.h>]])
956 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
957 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
958 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
960 # Use 64-bit registers (rsp/rbp) on x86_64
962 if test "$enable_x86_64_sse" = "yes"; then
963 cat > conftestasm.s << EOF
969 cat > conftestasm.s << EOF
975 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
976 if test -f conftestasm.o; then
980 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
984 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
987 # ok, cc understands assembly.
989 # If we are using double precision we need SSE2
990 if test "$enable_float" = "no"; then
992 if test "$enable_ia32_sse" = "yes"; then
993 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
994 cat > conftest.s << EOF
997 movapd 32(%esi,%edx,8),%xmm4
1001 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1002 AC_MSG_RESULT([yes])
1005 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1007 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
1009 # test SSE2 on X86_64:
1010 if test "$enable_x86_64_sse" = "yes"; then
1011 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
1012 cat > conftest.s << EOF
1015 movapd 32(%rsi,%rdx,8),%xmm4
1019 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1020 AC_MSG_RESULT([yes])
1023 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1025 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
1028 # end of double precision testing, now do single.
1029 if test "$enable_ia32_sse" = "yes"; then
1030 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
1031 cat > conftest.s << EOF
1034 movaps 32(%esi,%edx,8),%xmm4
1038 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1039 AC_MSG_RESULT([yes])
1042 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1044 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
1046 # test SSE2 on X86_64:
1047 if test "$enable_x86_64_sse" = "yes"; then
1048 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
1049 cat > conftest.s << EOF
1052 movaps 32(%rsi,%rdx,8),%xmm4
1056 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1057 AC_MSG_RESULT([yes])
1060 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1062 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
1068 # Test stuff for ia64 assembly
1070 # Nothing to test right now.
1076 # Test altivec support.
1078 if test "$enable_ppc_altivec" = "yes"; then
1079 if test "$enable_float" = "no"; then
1080 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
1081 enable_ppc_altivec=no
1083 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
1084 # should NOT do it after using -faltivec. Go figure...
1085 case "${host_os}" in
1087 # do nothing on Apple systems
1090 AC_CHECK_HEADERS([altivec.h])
1094 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
1100 AC_MSG_RESULT([yes])
1101 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
1103 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
1104 [you can get a huge performance gain by using an altivec-enabled compiler.]
1105 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
1106 [GCC, you need at least version 4.0])
1107 enable_ppc_altivec=no])
1111 if test "$enable_ia64_asm" = "yes"; then
1112 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
1113 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
1114 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
1117 if test "$enable_bluegene" = "yes"; then
1118 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
1121 if test "$enable_fortran" = "yes"; then
1122 AC_DEFINE(GMX_FORTRAN,,[Enable Fortran support])
1126 # Add the appropriate assembly loops
1128 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
1129 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
1130 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
1131 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
1132 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
1133 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
1134 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
1135 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
1136 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
1140 # Check integer endian
1142 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
1143 AC_MSG_ERROR([Cannot determine endian in compiled output])])
1144 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
1148 case "${host_cpu}" in
1150 # Check if inline assembly works
1151 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
1152 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
1153 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
1154 # Check for MSVC inline assembly
1155 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
1156 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
1157 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
1166 if test "$with_dlopen" = "yes"; then
1167 AC_MSG_CHECKING(if dlopen supported)
1169 #LDFLAGS="$lt_cv_dlopen_libs $LDFLAGS" #can't make the macro, which is getting lt_cv_dlopen_libs, to work
1170 LDFLAGS_RET=$LDFLAGS
1171 if test "$enable_all_static" = "yes"; then #make sure we test also whether it works static
1172 LDFLAGS="$LDFLAGS -static"
1174 CFLAGS="-I$srcdir/include -DGMX_DLOPEN $CFLAGS"
1175 AC_TRY_LINK([#include "$srcdir/src/gmxlib/vmddlopen.c"],,[AC_MSG_RESULT([yes])\
1176 AC_DEFINE(GMX_DLOPEN,,[Compile with dlopen])],AC_MSG_RESULT([no]))
1178 LDFLAGS=$LDFLAGS_RET
1184 ########################################################################
1185 # Final output stage
1186 ########################################################################
1190 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
1192 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
1193 # libgmx single prec, no mpi.
1194 # libgmx_d double prec, no mpi.
1195 # libgmx_mpi single prec, mpi.
1196 # libgmx_mpi_d double prec, mpi.
1197 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
1198 # ones upon installation if that is the only version available.
1202 [To tell libraries apart, a suffix can be used. This is normally done
1203 automatically during ./configure (_d|_mpi|_mpi_d). But with this
1204 variable you can overwrite it
1207 if test -z "${LIBSUFFIX}" ; then
1208 if test "$enable_mpi" = "yes"; then
1211 if test "$enable_float" = "no"; then
1212 LIBSUFFIX="${LIBSUFFIX}_d"
1217 # Unless the user has explicitly requested a prefix/suffix/transform, we
1218 # use _d on double precision files. Don't add anything for mpi, but at the
1219 # end we tell the user it is possible and smart to do in some cases!
1220 if test "$program_transform_name" = "s,x,x,"; then
1221 name_transform_provided=no;
1222 if test "$enable_float" = "no"; then
1223 program_transform_name="s,\$\$,_d,"
1226 name_transform_provided=yes;
1230 # Use a variable for RPM - this way it can be
1231 # overridden with make RPM=rpm3 rpm
1235 if test "$enable_fahcore" = "yes"; then
1236 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
1237 if test "$enable_mpi" = "yes"; then
1238 CFLAGS="$CFLAGS -DMPI"
1241 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
1244 if test "$enable_all_static" = "yes"; then
1245 LDFLAGS="$LDFLAGS -all-static"
1248 # we have asm source, so this is necessary for automake 1.6
1254 AC_SUBST(PKG_CFLAGS)
1256 AC_CONFIG_FILES([ Makefile ])
1257 AC_CONFIG_FILES([ src/Makefile ])
1258 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1259 AC_CONFIG_FILES([ src/gmxlib/libgmx${LIBSUFFIX}.pc:src/gmxlib/libgmx.pc.in ])
1260 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1261 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1262 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1263 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1264 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1265 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1266 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1267 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1268 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1269 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1270 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1271 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1272 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1273 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1274 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1275 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1276 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1277 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1278 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1279 AC_CONFIG_FILES([ include/Makefile ])
1280 AC_CONFIG_FILES([ include/types/Makefile ])
1281 AC_CONFIG_FILES([ include/thread_mpi/Makefile ])
1282 AC_CONFIG_FILES([ include/thread_mpi/atomic/Makefile ])
1283 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1284 AC_CONFIG_FILES([ src/mdlib/libmd${LIBSUFFIX}.pc:src/mdlib/libmd.pc.in ])
1285 AC_CONFIG_FILES([ src/kernel/Makefile ])
1286 AC_CONFIG_FILES([ src/kernel/libgmxpreprocess${LIBSUFFIX}.pc:src/kernel/libgmxpreprocess.pc.in ])
1287 AC_CONFIG_FILES([ src/tools/Makefile ])
1288 AC_CONFIG_FILES([ src/tools/libgmxana${LIBSUFFIX}.pc:src/tools/libgmxana.pc.in ])
1289 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1290 AC_CONFIG_FILES([ src/contrib/Makefile ])
1291 AC_CONFIG_FILES([ scripts/Makefile ])
1292 AC_CONFIG_FILES([ admin/Makefile ])
1293 AC_CONFIG_FILES([ share/Makefile ])
1294 AC_CONFIG_FILES([ share/tutor/Makefile ])
1295 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1296 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1297 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1298 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1299 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1300 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1301 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1302 AC_CONFIG_FILES([ share/template/Makefile ])
1303 AC_CONFIG_FILES([ share/top/Makefile ])
1304 AC_CONFIG_FILES([ share/top/gmx.ff/Makefile ])
1305 AC_CONFIG_FILES([ share/top/gmx2.ff/Makefile ])
1306 AC_CONFIG_FILES([ share/top/encadv.ff/Makefile ])
1307 AC_CONFIG_FILES([ share/top/encads.ff/Makefile ])
1308 AC_CONFIG_FILES([ share/top/oplsaa.ff/Makefile ])
1309 AC_CONFIG_FILES([ share/top/gromos43a1.ff/Makefile ])
1310 AC_CONFIG_FILES([ share/top/gromos43a2.ff/Makefile ])
1311 AC_CONFIG_FILES([ share/top/gromos45a3.ff/Makefile ])
1312 AC_CONFIG_FILES([ share/top/gromos53a5.ff/Makefile ])
1313 AC_CONFIG_FILES([ share/top/gromos53a6.ff/Makefile ])
1314 AC_CONFIG_FILES([ share/top/charmm27.ff/Makefile ])
1315 AC_CONFIG_FILES([ share/top/amber94.ff/Makefile ])
1316 AC_CONFIG_FILES([ share/top/amber96.ff/Makefile ])
1317 AC_CONFIG_FILES([ share/top/amberGS.ff/Makefile ])
1318 AC_CONFIG_FILES([ share/top/amber99.ff/Makefile ])
1319 AC_CONFIG_FILES([ share/top/amber99sb.ff/Makefile ])
1320 AC_CONFIG_FILES([ share/top/amber99sb-ildn.ff/Makefile ])
1321 AC_CONFIG_FILES([ share/top/amber03.ff/Makefile ])
1322 AC_CONFIG_FILES([ share/html/Makefile ])
1323 AC_CONFIG_FILES([ share/html/images/Makefile ])
1324 AC_CONFIG_FILES([ share/html/online/Makefile ])
1325 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1326 AC_CONFIG_FILES([ Doxyfile ])
1335 #########################################################
1336 # Echo some important info, to avoid stupid mistakes
1339 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1341 echo "* You are compiling a double precision version of Gromacs -"
1342 echo " program names will be suffixed with _d to avoid overwriting single"
1343 echo " precision files. You can override it with --program-suffix"
1346 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1348 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1349 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1350 echo " versions. This is useful e.g. on supercomputers where you usually"
1351 echo " cannot run MPI-linked programs on the login node."
1352 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1353 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1354 echo " installed you can issue make mdrun; make install-mdrun."
1357 echo " There are known problems with some MPI implementations:"
1358 echo " OpenMPI version < 1.4.1"
1359 echo " MVAPICH2 version <= 1.4.1"
1362 if test "$enable_shared" = "no"; then
1364 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1365 echo " the binaries might be less portable. Why not try --enable-shared ?"
1369 if test "$tmpi_atomics" = "no"; then
1371 echo "* This compiler+CPU combination doesn't have working atomic operations."
1372 echo " Thread support will be unbearably slow: the default number of threads"
1373 echo " is set to 1."
1374 echo " Atomics should work on all but the most obscure CPU+compiler"
1375 echo " combinations; if your system is not obscure (like, for example, x86"
1376 echo " with gcc) please contact the developers."