1 #######################################################################
2 # Process this file wth autoconf to produce a configure script.
3 #######################################################################
6 AC_INIT(gromacs, 4.5-beta3, [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 # Generic fortran kernels will be turned off below if you enable power6-specific optimization!
55 # always use CC for linking:
56 AC_SUBST(F77LINK,"\$(LINK)")
64 [AC_HELP_STRING([--enable-mpi],
65 [Compile for parallel runs using MPI]
66 [(instead of threads)])],,enable_mpi=no)
70 AC_ARG_ENABLE(mpi-environment,
71 [AC_HELP_STRING([--enable-mpi-environment=VAR],
72 [Only start parallel runs when VAR is set])],,
73 [case "${host_cpu}" in
74 mips*-irix*) enable_mpi_environment="MPI_ENVIRONMENT" ;;
75 *) enable_mpi_environment=no ;;
77 if test "$enable_mpi_environment" != "no"; then
78 AC_DEFINE_UNQUOTED(GMX_CHECK_MPI_ENV,"$enable_mpi_environment",[If defined, only start MPI runs when this variable is set])
82 AC_ARG_ENABLE(mpi-in-place,
83 [AC_HELP_STRING([--disable-mpi-in-place],
84 [Disable MPI_IN_PLACE. For MPI implementations]
85 [that have broken support for it ]
86 [(some versions of MPICH, for example).])],, enable_mpi_in_place=yes)
91 [AC_HELP_STRING([--enable-debug],
92 [Add -g to other command line arguments])],,enable_debug=no)
94 ### IA32 assembly code
95 AC_ARG_ENABLE(ia32_sse,
96 [AC_HELP_STRING([--disable-ia32-sse],
97 [Don't build SSE/SSE2 assembly loops on ia32])],,enable_ia32_sse=yes)
99 case "${host_cpu}-${host_vendor}" in
101 *) enable_ia32_sse=no ;;
104 ### AMD64 assembly code
105 AC_ARG_ENABLE(x86_64_sse,
106 [AC_HELP_STRING([--disable-x86-64-sse],
107 [Don't build SSE assembly loops on X86_64])],,enable_x86_64_sse=yes)
108 case "${host_cpu}-${host_vendor}" in
109 x86_64-* | amd64-*) ;;
111 *) enable_x86_64_sse=no ;;
115 ### Altivec on powerpc (motorola)
116 AC_ARG_ENABLE(ppc_altivec,
117 [AC_HELP_STRING([--disable-ppc-altivec],
118 [Don't build Altivec loops on PowerPC])],,enable_ppc_altivec=undef)
119 # Power3/4/5 running AIX does not support altivec. We identify this with vendor=IBM.
120 # IBM powerpc 970 boxes run linux, and have vendor=unknown.
121 if test "$enable_ppc_altivec" = "undef"; then
122 case "${host_cpu}-${host_vendor}" in
123 ppc*-ibm* | powerpc*-ibm*) enable_ppc_altivec=no ;;
124 ppc*-* | powerpc*-*) enable_ppc_altivec=yes ;;
125 *) enable_ppc_altivec=no ;;
129 ###################################
130 ## Detect buggy version of gcc
131 ###################################
132 AC_ARG_ENABLE(gcc41_check,
133 [AC_HELP_STRING([--disable-gcc41-check],
134 [Disable the check for buggy gcc 4.1])],,enable_gcc41_check=yes)
138 ### ia64 assembly code
139 AC_ARG_ENABLE(ia64_asm,
140 [AC_HELP_STRING([--enable-ia64-asm],
141 [Build assembly loops on ia64])],,enable_ia64_asm=no)
142 case "${host_cpu}" in
144 *) enable_ia64_asm=no ;;
148 # IBM Power6-specific optimization
149 AC_ARG_ENABLE(power6,
150 [AC_HELP_STRING([--enable-power6],
151 [Use IBM Pwr6/PPC440/PPC450-specific F77 kernels])],,enable_power6=no)
152 # Turn off generic fortran loops if we are using power6-specific optimization
153 if test "$enable_power6" = "yes"; then
155 AC_DEFINE(GMX_POWER6,,[Enable IBM Pwr6/PPC440/PPC450-specific F77 kernels])
158 AC_ARG_ENABLE(bluegene,
159 [AC_HELP_STRING([--enable-bluegene],
160 [Build assembly intrinsics kernels on bluegene])],,enable_bluegene=no)
163 ### Optimize for host cpu version
164 AC_ARG_ENABLE(cpu-optimization,
165 [AC_HELP_STRING([--disable-cpu-optimization],
166 [No detection or tuning flags for cpu version])],, enable_cpu_optimization=yes)
169 ### Do software 1/sqrt(x)
170 AC_ARG_ENABLE(software-invsqrt,
171 [AC_HELP_STRING([--disable-software-invsqrt],
172 [No software 1/sqrt (disabled on sgi,ibm,ia64)])],,
173 [case "${host_cpu}-${host_os}" in
174 mips*-irix* | rs6000*-aix* | powerpc*-aix | ia64*-*) enable_software_invsqrt=no ;;
175 *) enable_software_invsqrt=yes ;;
177 if test "$enable_software_invsqrt" = "yes"; then
178 AC_DEFINE(GMX_SOFTWARE_INVSQRT,,[Use the GROMACS sGMX_INTERNAL_XDRsqrt(x)])
179 PKG_CFLAGS="$PKG_CFLAGS -DGMX_SOFTWARE_INVSQRT"
181 AM_CONDITIONAL([GMX_SOFTWARE_INVSQRT],[test "$enable_software_invsqrt" = "yes"])
183 AC_ARG_ENABLE(fahcore,
184 [AC_HELP_STRING([--enable-fahcore],
185 [Create a library with mdrun functionality])],, enable_fahcore=no)
189 # The four options below used to improve code scheduling, but the newest CPUs can usually rearrange
190 # instructions dynamically at runtime, so they might not make much difference now:
193 AC_ARG_ENABLE(all-static,
194 [AC_HELP_STRING([--enable-all-static],
195 [Make completely static binaries])],, enable_all_static=no)
196 # Dont add the -all-static flag until after the compiler test.
199 # FFT libraries - only use one...
201 [AC_HELP_STRING([--with-fft=@<:@fftw3/fftw2/mkl(>=6.0)/fftpack@:>@],
202 [FFT library to use. fftw3 is default, fftpack built in.])],,
205 AC_ARG_ENABLE(fftw-measure,
206 [AC_HELP_STRING([--disable-fftw-measure],
207 [Dont optimize FFTs. This produces binary exactly]
208 [reproducible runs (as the -reprod flag to mdrun),]
209 [and if you are using FFTW on x86 and specified its]
210 [--enable-sse/sse2 flag (NOT default in FFTW!) the]
211 [kernels used are close-to-optimal anyway.])],,
212 enable_fftw_measure=yes)
215 AC_ARG_ENABLE(threads,
216 [AC_HELP_STRING([--disable-threads],
217 [Disable parallel runs using threads])],,enable_threads=yes)
220 ### Use external BLAS/LAPACK libraries if the user wants to.
222 AC_ARG_WITH(external_blas,
223 [AC_HELP_STRING([--with-external-blas],
224 [Use system BLAS library (add to LIBS). Automatic on OS X.])],,
226 # default action - check if we are on OS X
227 case "${host_vendor}-${host_os}" in
228 apple-darwin*) with_external_blas="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
229 *) with_external_blas="no" ;;
232 AM_CONDITIONAL([GMX_EXTERNAL_BLAS], [test "$with_external_blas" = "yes"])
235 AC_ARG_WITH(external_lapack,
236 [AC_HELP_STRING([--with-external-lapack],
237 [Use system LAPACK library (add to LIBS). Automatic on OS X.])],,
239 # default action - check if we are on OS X
240 case "${host_vendor}-${host_os}" in
241 apple-darwin*) with_external_lapack="yes" ; extra_LDFLAGS="-framework Accelerate" ;;
242 *) with_external_lapack="no" ;;
245 AM_CONDITIONAL([GMX_EXTERNAL_LAPACK], [test "$with_external_lapack" = "yes"])
250 AC_ARG_WITH(qmmm_gaussian,
251 [AC_HELP_STRING([--without-qmmm-gaussian],
252 [Use modified Gaussian0x for QM-MM (see website)])],,with_qmmm_gaussian=yes)
253 if test "$with_qmmm_gaussian" = "yes"; then
254 AC_DEFINE(GMX_QMMM_GAUSSIAN,,[Use (modified) Gaussian0x for QM-MM calculations])
258 AC_ARG_WITH(qmmm_gamess,
259 [AC_HELP_STRING([--without-qmmm-gamess],
260 [Use modified Gamess-UK for QM-MM (see website)])],,with_qmmm_gamess=no)
261 if test "$with_qmmm_gamess" = "yes"; then
262 AC_DEFINE(GMX_QMMM_GAMESS,,[Use (modified) Gamess-UK for QM-MM calculations])
266 AC_ARG_WITH(qmmm_mopac,
267 [AC_HELP_STRING([--without-qmmm-mopac],
268 [Use modified Mopac 7 for QM-MM (see website)])],,with_qmmm_mopac=no)
269 if test "$with_qmmm_mopac" = "yes"; then
270 AC_DEFINE(GMX_QMMM_MOPAC,,[Use (modified) Mopac 7 for QM-MM calculations])
274 AC_ARG_WITH(qmmm_orca,
275 [AC_HELP_STRING([--without-qmmm-orca],
276 [Use ORCA for QM-MM])],,with_qmmm_orca=no)
277 if test "$with_qmmm_orca"="yes"; then
278 AC_DEFINE(GMX_QMMM_ORCA,,[Use ORCA for QM-MM calculations])
283 [AC_HELP_STRING([--without-dlopen],
284 [do not compile with dlopen, needed to read VMD]
285 [supported file formats])],,with_dlopen=yes)
289 ############################################################
290 # Add some debug info: Who is building, and on what machine?
291 ############################################################
292 AC_DEFINE_UNQUOTED([BUILD_TIME],["`date`"],[Date and time for build])
293 AC_DEFINE_UNQUOTED([BUILD_USER],["`whoami`@`hostname`"],[User doing build])
294 AC_DEFINE_UNQUOTED([BUILD_MACHINE],["`uname -srm`"],[Hardware and OS version for build host])
297 ############################################################
298 # Checks for requirements for version information generation
299 ############################################################
301 if test -d $srcdir/.git ; then
302 AC_CHECK_PROG(have_git, git, yes, no)
303 if test "$have_git" = "yes" ; then
304 AC_MSG_CHECKING(for a recent enough git)
305 if git --git-dir=$srcdir/.git rev-list -n1 --pretty=format:%cd HEAD | grep "Mon\|Tue\|Wed\|Thu\|Fri\|Sat\|Sun" >/dev/null 2>&1; then
308 AC_DEFINE(USE_VERSION_H,,[Use generated version info])
313 if test "$generate_version" = "no" ; then
314 AC_MSG_WARN([No compatible git version found, won't be able to generate proper development version information.])
317 AM_CONDITIONAL([USE_VERSION_H],[test "$generate_version" = "yes"])
320 ############################################################
321 # Checks for programs
322 ############################################################
324 # normally we use the default compiler, but on alpha/linux we try the compaq ones first
325 case "${host_cpu}-${host_os}" in
327 cc_names="ccc cc gcc"
328 f77_names="fort f77 g77"
331 cc_names="cc icc xlc gcc"
332 f77_names="f77 ifort xlf xlf77 cf77 fl32 g77 fort77 f90 xlf90 pgf77 cf77 fort fort77 pgf90"
335 # the (non-mpi) c compiler, which is also used for programs executed during build stage
336 AC_PROG_CC( $cc_names )
337 # Check for environment variable CC_FOR_BUILD before overwriting it
338 if test -z "$CC_FOR_BUILD"; then
342 if test "$enable_gcc41_check" = "yes"; then
343 if $CC --version 2>&1 | grep 'gcc.* 4\.1' > /dev/null 2>&1; then
344 AC_MSG_ERROR([Uh-oh. Your compilers appears to be GCC version 4.1, which unfortunately produces]
345 [buggy code at high optimimzation levels. It would be a good idea to update or]
346 [use a different compiler. If you are ABSOLUTELY sure what you are doing, you]
347 [can override this check with --disable-gcc41-check.])
353 AC_SUBST(CC_FOR_BUILD)
355 if test "$enable_fortran" = "yes" -o "$enable_power6" = "yes"; then
356 AC_PROG_F77( $f77_names )
357 if test -z "$F77"; then
358 AC_MSG_ERROR([No fortran compiler found])
364 # if we are using mpi, also get an MPICC. We cannot set that in the PROG_CC macro
365 # above, since autoconf checks that the created file can be executed. This would
366 # fail on platforms where MPI executables can only be run through a batchqueue.
368 if test "$enable_mpi" = "yes"; then
370 AC_CHECK_PROGS(MPICC, mpxlc mpicc mpcc hcc, $CC)
371 # now change the normal cc to the MPI one - see the comment above.
374 AC_MSG_CHECKING([whether the MPI cc command works]) # be paranoid
375 AC_TRY_LINK([#include <mpi.h>],[int argc; char **argv; MPI_Init(&argc,&argv);],
376 AC_MSG_RESULT([yes]),AC_MSG_ERROR([Cannot compile and link MPI code with $CC]))
377 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
378 AC_DEFINE(GMX_LIB_MPI,,[Use a real MPI library])
379 PKG_CFLAGS="$PKG_CFLAGS -DGMX_LIB_MPI"
381 if test "$enable_mpi_in_place" = "yes"; then
382 # not all MPIs support MPI_IN_PLACE:
383 AC_MSG_CHECKING([for MPI_IN_PLACE in collective operations])
389 MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
393 AC_DEFINE(MPI_IN_PLACE_EXISTS,[],[MPI_IN_PLACE available for collective operations])
399 # on the cray xt3 we have to tell autoconf that we
400 # are actually cross-compiling even if the architecture
401 # of host and target are the same. so we enforce
402 # cross-compilation if __QK_USER__ is defined
403 AC_MSG_CHECKING([for catamount])
405 #if defined __QK_USER__
412 AC_DEFINE(GMX_CRAY_XT3,[],[Enable special hacks for Cray XT3])
413 PKG_CFLAGS="$PKG_CFLAGS -DGMX_CRAY_XT3"
414 AC_DEFINE(GMX_NO_SYSTEM,[],[Ignore calls to system(3)])
415 AC_DEFINE(GMX_NO_NICE,[],[Ignore calls to nice(3)])
416 AC_DEFINE(GMX_BROKEN_CALLOC,[],[Don't use calloc(3)])
417 extra_LDFLAGS="$extra_LDFLAGS -lgmalloc -lacml"
421 # end of "$enable_mpi" = "yes"
425 AH_TEMPLATE([F77_OR_C_FUNC],
426 [Set to F77_FUNC(name,NAME) if Fortran used, otherwise 'name' for C.])
427 AH_TEMPLATE([F77_OR_C_FUNC_],
428 [Set to F77_FUNC_(name,NAME) if Fortran used, otherwise 'name' for C.])
432 if test "$enable_fortran" = "yes" -o "$enable_power6" = "yes"; then
433 AC_F77_LIBRARY_LDFLAGS
435 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[F77_FUNC(name,NAME)])
436 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[F77_FUNC_(name,NAME)])
438 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[name])
439 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[name])
445 # Needed by libtool scripts?
449 if test "$enable_cpu_optimization" = "yes"; then
457 # We've postponed the threads check because we need to check with the right
460 if test "$enable_threads" = "yes"; then
461 if test "$enable_mpi" = "yes"; then
462 AC_MSG_ERROR([Cannot use both threads and MPI - yet.])
464 if test "$with_fft" = "fftw2"; then
465 AC_MSG_ERROR([fftw2 can't be used with threads. Use fftw3 or mkl.])
467 AC_CHECK_HEADERS(unistd.h)
468 AC_CHECK_HEADERS(sys/time.h)
469 AC_CHECK_HEADERS(sched.h)
470 AC_CHECK_FUNCS(sysconf)
472 # for now we just assume pthreads
473 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
474 LIBS="$PTHREAD_LIBS $LIBS"
475 CFLAGS="$CFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
476 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
478 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for thread_mpi multithreading])
481 AC_ARG_ENABLE(tmpi-profiling,
482 [AC_HELP_STRING([--enable-tmpi-profiling],
483 [Enables profiling of thread_mpi calls and wait times])],,
484 enable_tmpi_profiling=no)
485 if test "x$enable_tmpi_profiling" = "xyes"; then
486 AC_DEFINE(TMPI_PROFILE,,[Enable profiling for call and wait times])
490 AC_MSG_CHECKING(if atomic operations are supported)
492 CXXFLAGS_RET="$CXXFLAGS"
493 CFLAGS="$CFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
494 CXXFLAGS="$CXXFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
495 # this sets a variable 'tmpi_atomics' to 'yes' if there are atomics.
496 AC_COMPILE_IFELSE([#include "thread_mpi/atomic.h" ],
497 [AC_MSG_RESULT(yes); tmpi_atomics=yes],
501 This compiler+CPU combination doesn't have working atomics.
502 Thread support will be unbearably slow: disable threads.
504 Atomics should work on all but the most obscure CPU+compiler combinations;
505 if your system is not obscure -- like, for example, x86 with gcc -- please
506 contact the developers.
507 ]); tmpi_atomics=no])
509 CXXFLAGS="$CXXFLAGS_RET"
511 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
512 PKG_CFLAGS="$PKG_CFLAGS -DGMX_THREADS"
513 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
514 AM_CONDITIONAL(THREAD_PARALLEL,true)
516 AM_CONDITIONAL(THREAD_PARALLEL,false)
523 # Check integer endian
525 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
526 AC_MSG_ERROR([Cannot determine endian in compiled output])])
527 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
530 # Make sure size_t can hold pointers.
531 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
533 AC_MSG_CHECKING([that size_t can hold pointers])
537 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
538 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
542 # Check that SIGUSR1 is defined
544 AC_MSG_CHECKING([for SIGUSR1])
545 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
547 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
548 ],AC_MSG_RESULT([no]))
551 # Check if pipes are supported
553 AC_MSG_CHECKING([for pipes])
554 AC_TRY_COMPILE([#include <stdio.h>],[
555 FILE *pipe=popen("/tmp/pipe","r");
558 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
559 ],AC_MSG_RESULT([no]))
564 # Check floating-point format and endian
576 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
577 # of the broken one we might get from autoconf 2.61.
578 ACX_FUNC_FSEEKO_FIXED
583 ############################################################################
584 # Checks for libraries.
585 ############################################################################
587 # Don't add math library for intel compilers
588 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
589 AC_MSG_NOTICE([Using built-in math library with intel compiler])
591 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
595 # Disable MASS support for now.
606 if test "$enable_float" = "yes"; then
611 ACX_CHECK_FFTW2(fftw,$sizeof_real)
612 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
613 FFT_LIBS="-lfftw -lrfftw"
615 case ${ac_fftw_savedprefix} in
616 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
617 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
618 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
621 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
623 ;; # end of fftw2 check
625 fftw3) # Much simpler check than fftw2
626 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
627 # use mpicc to get includes - cpp isnt always the same compiler.
628 AC_MSG_CHECKING([for fftw3.h])
629 AC_TRY_COMPILE([#include<fftw3.h>],,[
630 # ok, look for library file too
632 if test "$enable_float" = "yes"; then
633 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
637 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
641 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
643 # not ok, echo a warning
645 [Cannot find the default external FFT library (fftw3).
646 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
647 You are STRONGLY recommended to use one of these - fftw is free.
649 Use CPPFLAGS and LDFLAGS if the library is installed in a
650 non-standard location. (see FAQ at http://www.gromacs.org)
652 If you dont care about performance you can also specify 'fftpack'
653 to use a slower set of FFTs built into Gromacs.
654 (Just install FFTW3 unless you really know what you are doing).
661 # Intel Math Kernel Library version 6 and later.
663 AC_MSG_CHECKING([for mkl_dfti.h])
664 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.]\
667 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
668 # AC_CHECK_LIB([mkl],DftiComputeForward,,
669 # AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
670 # first check for older MKLs
671 AC_CHECK_LIB([mkl],DftiComputeForward,,[have_mkl="no"])
672 if test "$have_mkl" = "no"; then
673 # we assume it's a new MKL
674 LIBS="$LIBS -liomp5 -lmkl_sequential -lmkl_core"
675 LMKL=" -liomp5 -lmkl_sequential -lmkl_core"
676 AC_CHECK_LIB([mkl_intel_lp64],DftiComputeForward,,[have_mkl10_64="no"])
677 FFT_LIBS="$LMKL -lmkl_intel_lp64"
678 if test "$have_mkl10_64" = "no"; then
679 AC_CHECK_LIB([mkl_intel],DftiComputeForward,,[have_mkl10_32="no"])
680 FFT_LIBS="$LMKL -lmkl_intel"
681 if test "$have_mkl10_32" = "no"; then
682 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0])
686 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
691 AC_MSG_WARN([The built-in FFTPACK routines are slow.
692 Are you sure you don't want to use FFTW? It is free and much faster...])
693 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
696 AC_MSG_ERROR([Unknown FFT library])
699 #restore LIBS from before fft check
702 #only fftw3 has support for pkg-config
704 if test -z "${PKG_FFT}"; then
705 AC_SUBST(PKG_FFT_LIBS,"$FFT_LIBS")
707 AC_SUBST(PKG_FFT_LIBS,"")
712 if test "$enable_fftw_measure" != "yes"; then
713 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
717 # check for xtc headers
719 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
722 AC_CHECK_HEADERS([rpc/rpc.h])
723 AC_CHECK_HEADERS([rpc/xdr.h],,,
725 # include <rpc/rpc.h>
728 AC_CHECK_LIB(nsl,xdr_float)
733 #error NO rpc.h header
738 #error No xdr.h header
740 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
742 if test "$have_xdr" != "yes"; then
743 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
744 PKG_CFLAGS="$PKG_CFLAGS -DGMX_INTERNAL_XDR"
745 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
751 ########################################################################
752 # Checks for header files and types
753 ########################################################################
755 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
756 AC_CHECK_HEADERS(unistd.h)
757 AC_CHECK_HEADERS(sys/types.h)
758 AC_CHECK_HEADERS(sys/time.h)
759 AC_CHECK_HEADERS(dirent.h,,[AC_MSG_WARN(
761 ********************************************************************
762 * WARNING! We could not find the header file dirent.h *
764 * Without this header, we will not be able to scan directories for *
765 * files, which completely breaks pdb2gmx. You will still be able *
766 * to run simulations, but you cannot prepare input data. *
767 * dirent.h is part of the POSIX 2001-1 standard, and should be *
768 * present on all UNIX-like systems, CygWin, and MinGW. *
769 ********************************************************************])])
770 ## NOTE: On native windows we do not use configure.ac
771 AC_CHECK_HEADERS(regex.h,,[AC_MSG_WARN(
773 Regular expression matching in selections will be disabled.
774 Selections still work, but the default groups can differ from
775 those obtained with regular expressions enabled.
776 Consider installing the regular expression library from GNU libc.])])
781 # Checks for additional and/or optional functions or libraries.
788 AC_CHECK_FUNCS(strcasecmp)
789 AC_CHECK_FUNCS(strdup)
790 AC_CHECK_FUNCS(gettimeofday)
792 AC_CHECK_FUNCS(isnan)
793 AC_CHECK_FUNCS(_isnan)
794 AC_CHECK_FUNCS(isfinite)
795 AC_CHECK_FUNCS(_isfinite)
796 AC_CHECK_FUNCS(fsync)
797 AC_CHECK_FUNCS(fileno)
799 # check for bool (must come late, since CFLAGS/includes might affect it)
800 AC_CHECK_TYPES([bool])
801 AC_SEARCH_LIBS(posix_memalign, c, AC_DEFINE(HAVE_POSIX_MEMALIGN, 1, Define to 1 if you have the posix_memalign function))
802 AC_SEARCH_LIBS(memalign, c, AC_DEFINE(HAVE_MEMALIGN, 1, Define to 1 if you have the memalign function))
803 AC_CHECK_FUNCS(_aligned_malloc)
804 #AC_SEARCH_LIBS(_aligned_malloc, c, AC_DEFINE(HAVE__ALIGNED_MALLOC, 1, Define to 1 if you have the _aligned_malloc function))
812 # Check integer sizes, set to zero if e.g. long long is not supported.
813 # (Note: this must come *after* type checks for the corresponding types!)
816 AC_CHECK_SIZEOF(long int)
817 AC_CHECK_SIZEOF(long long int)
818 AC_CHECK_SIZEOF(off_t)
819 AC_CHECK_SIZEOF(void*)
823 # Apple OS X is a bit strange/braindead in that it always reports itself as i386, both for
824 # 32 and 64 bit builds (even with the 64 bit kernel!).
826 # To get the SSE support right we check for the size of void * that we detected above...
827 case "${host_vendor}-${host_os}" in
829 if test $ac_cv_sizeof_voidp = 8; then
832 enable_x86_64_sse=no;
844 if test "$no_x" != "yes"; then
845 AM_CONDITIONAL(USE_X11,true)
847 AM_CONDITIONAL(USE_X11,false)
850 # GNU Scientific Library or not
852 [AC_HELP_STRING([--with-gsl],[Link to the GNU scientific library, ]
853 [enables extra functions in analysis])],,with_gsl=no)
858 if test "$with_gsl" = "yes"; then
860 AC_CHECK_HEADERS([gsl/gsl_version.h],[
861 # header found, check for libraries
862 AC_CHECK_LIB(gslcblas,main,[
863 # gslcblas library found, check main lib
864 AC_CHECK_LIB(gsl,main,[
865 # everything need for gsl found
866 GSL_LIBS="-lgsl -lgslcblas"
867 #gsl has pkg-config support
869 AC_DEFINE(HAVE_LIBGSL,1,[Do we have libgsl])
870 ],[:],[-lgslcblas])])])
878 [AC_HELP_STRING([--without-xml],[do not link to the xml2 library,]
879 [disallows the use of certain file formats])],,with_xml=yes)
882 # Check for libxml2, but it is optional, so dont stop
886 if test "$with_xml" = "yes"; then
888 ac_save_CPPFLAGS="$CPPFLAGS"
889 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
890 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
891 if test "$ac_cv_lib_xml2_main" = "yes"; then
892 INCLUDES="$INCLUDES -I/usr/include/libxml2"
895 if test "$enable_all_static" = "yes"; then
897 LDFLAGS="-static $LDFLAGS"
900 AC_MSG_CHECKING(for broken libxml2)
902 #include <libxml/parser.h>
907 AC_MSG_RESULT([no]),[AC_MSG_RESULT([yes])
908 AC_MSG_ERROR([Your libxml2 is broken for static linking, recompile it without threads or build gromacs without libxml])],[-lz])
914 CPPFLAGS="$ac_save_CPPFLAGS"
921 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
922 # and we need -L/usr/ucblib to find libucb... (stupid OS)
923 # On e.g. ibm the mass libraries must come before -lm...
924 case "${host_cpu}-${host_os}" in
927 LDFLAGS="$LDFLAGS -L/usr/ucblib"
929 *) LIBS="$LIBS $FLIBS" ;;
933 # add the Accelerate framework if enabled above.
934 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
935 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
943 # Checks for typedefs, structures, and compiler characteristics.
950 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
951 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
952 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
954 AC_CHECK_TYPES([sig_atomic_t],[],[AC_DEFINE(sig_atomic_t, int, [Define to `int' (and hope it's atomic) if <signal.h> doesn't define it.])],[[#include <signal.h>]])
959 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
960 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
961 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
963 # Use 64-bit registers (rsp/rbp) on x86_64
965 if test "$enable_x86_64_sse" = "yes"; then
966 cat > conftestasm.s << EOF
972 cat > conftestasm.s << EOF
978 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
979 if test -f conftestasm.o; then
983 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
987 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
990 # ok, cc understands assembly.
992 # If we are using double precision we need SSE2
993 if test "$enable_float" = "no"; then
995 if test "$enable_ia32_sse" = "yes"; then
996 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
997 cat > conftest.s << EOF
1000 movapd 32(%esi,%edx,8),%xmm4
1004 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1005 AC_MSG_RESULT([yes])
1008 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1010 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
1012 # test SSE2 on X86_64:
1013 if test "$enable_x86_64_sse" = "yes"; then
1014 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
1015 cat > conftest.s << EOF
1018 movapd 32(%rsi,%rdx,8),%xmm4
1022 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1023 AC_MSG_RESULT([yes])
1026 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1028 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
1031 # end of double precision testing, now do single.
1032 if test "$enable_ia32_sse" = "yes"; then
1033 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
1034 cat > conftest.s << EOF
1037 movaps 32(%esi,%edx,8),%xmm4
1041 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1042 AC_MSG_RESULT([yes])
1045 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1047 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
1049 # test SSE2 on X86_64:
1050 if test "$enable_x86_64_sse" = "yes"; then
1051 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
1052 cat > conftest.s << EOF
1055 movaps 32(%rsi,%rdx,8),%xmm4
1059 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1060 AC_MSG_RESULT([yes])
1063 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1065 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
1071 # Test stuff for ia64 assembly
1073 # Nothing to test right now.
1079 # Test altivec support.
1081 if test "$enable_ppc_altivec" = "yes"; then
1082 if test "$enable_float" = "no"; then
1083 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
1084 enable_ppc_altivec=no
1086 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
1087 # should NOT do it after using -faltivec. Go figure...
1088 case "${host_os}" in
1090 # do nothing on Apple systems
1093 AC_CHECK_HEADERS([altivec.h])
1097 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
1103 AC_MSG_RESULT([yes])
1104 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
1106 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
1107 [you can get a huge performance gain by using an altivec-enabled compiler.]
1108 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
1109 [GCC, you need at least version 4.0])
1110 enable_ppc_altivec=no])
1114 if test "$enable_ia64_asm" = "yes"; then
1115 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
1116 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
1117 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
1120 if test "$enable_bluegene" = "yes"; then
1121 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
1124 if test "$enable_fortran" = "yes"; then
1125 AC_DEFINE(GMX_FORTRAN,,[Enable Fortran support])
1129 # Add the appropriate assembly loops
1131 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
1132 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
1133 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
1134 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
1135 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
1136 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
1137 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
1138 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
1139 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
1143 # Check integer endian
1145 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
1146 AC_MSG_ERROR([Cannot determine endian in compiled output])])
1147 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
1151 case "${host_cpu}" in
1153 # Check if inline assembly works
1154 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
1155 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
1156 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
1157 # Check for MSVC inline assembly
1158 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
1159 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
1160 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
1169 if test "$with_dlopen" = "yes"; then
1170 AC_MSG_CHECKING(if dlopen supported)
1172 #LDFLAGS="$lt_cv_dlopen_libs $LDFLAGS" #can't make the macro, which is getting lt_cv_dlopen_libs, to work
1173 LDFLAGS_RET=$LDFLAGS
1174 if test "$enable_all_static" = "yes"; then #make sure we test also whether it works static
1175 LDFLAGS="$LDFLAGS -static"
1177 CFLAGS="-I$srcdir/include -DGMX_DLOPEN $CFLAGS"
1178 AC_TRY_LINK([#include "$srcdir/src/gmxlib/vmddlopen.c"],,[AC_MSG_RESULT([yes])\
1179 AC_DEFINE(GMX_DLOPEN,,[Compile with dlopen])],AC_MSG_RESULT([no]))
1181 LDFLAGS=$LDFLAGS_RET
1187 ########################################################################
1188 # Final output stage
1189 ########################################################################
1193 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
1195 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
1196 # libgmx single prec, no mpi.
1197 # libgmx_d double prec, no mpi.
1198 # libgmx_mpi single prec, mpi.
1199 # libgmx_mpi_d double prec, mpi.
1200 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
1201 # ones upon installation if that is the only version available.
1205 [To tell libraries apart, a suffix can be used. This is normally done
1206 automatically during ./configure (_d|_mpi|_mpi_d). But with this
1207 variable you can overwrite it
1210 if test -z ${LIBSUFFIX} ; then
1211 if test "$enable_mpi" = "yes"; then
1214 if test "$enable_float" = "no"; then
1215 LIBSUFFIX="${LIBSUFFIX}_d"
1220 # Unless the user has explicitly requested a prefix/suffix/transform, we
1221 # use _d on double precision files. Don't add anything for mpi, but at the
1222 # end we tell the user it is possible and smart to do in some cases!
1223 if test "$program_transform_name" = "s,x,x,"; then
1224 name_transform_provided=no;
1225 if test "$enable_float" = "no"; then
1226 program_transform_name="s,\$\$,_d,"
1229 name_transform_provided=yes;
1233 # Use a variable for RPM - this way it can be
1234 # overridden with make RPM=rpm3 rpm
1238 if test "$enable_fahcore" = "yes"; then
1239 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
1240 if test "$enable_mpi" = "yes"; then
1241 CFLAGS="$CFLAGS -DMPI"
1244 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
1247 if test "$enable_all_static" = "yes"; then
1248 LDFLAGS="$LDFLAGS -all-static"
1251 # we have asm source, so this is necessary for automake 1.6
1257 AC_SUBST(PKG_CFLAGS)
1259 AC_CONFIG_FILES([ Makefile ])
1260 AC_CONFIG_FILES([ src/Makefile ])
1261 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1262 AC_CONFIG_FILES([ src/gmxlib/libgmx${LIBSUFFIX}.pc:src/gmxlib/libgmx.pc.in ])
1263 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1264 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1265 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1266 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1267 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1268 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1269 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1270 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1271 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1272 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1273 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1274 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1275 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1276 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1277 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1278 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1279 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1280 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1281 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1282 AC_CONFIG_FILES([ include/Makefile ])
1283 AC_CONFIG_FILES([ include/types/Makefile ])
1284 AC_CONFIG_FILES([ include/thread_mpi/Makefile ])
1285 AC_CONFIG_FILES([ include/thread_mpi/atomic/Makefile ])
1286 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1287 AC_CONFIG_FILES([ src/mdlib/libmd${LIBSUFFIX}.pc:src/mdlib/libmd.pc.in ])
1288 AC_CONFIG_FILES([ src/kernel/Makefile ])
1289 AC_CONFIG_FILES([ src/kernel/libgmxpreprocess${LIBSUFFIX}.pc:src/kernel/libgmxpreprocess.pc.in ])
1290 AC_CONFIG_FILES([ src/tools/Makefile ])
1291 AC_CONFIG_FILES([ src/tools/libgmxana${LIBSUFFIX}.pc:src/tools/libgmxana.pc.in ])
1292 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1293 AC_CONFIG_FILES([ src/contrib/Makefile ])
1294 AC_CONFIG_FILES([ scripts/Makefile ])
1295 AC_CONFIG_FILES([ admin/Makefile ])
1296 AC_CONFIG_FILES([ share/Makefile ])
1297 AC_CONFIG_FILES([ share/tutor/Makefile ])
1298 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1299 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1300 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1301 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1302 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1303 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1304 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1305 AC_CONFIG_FILES([ share/template/Makefile ])
1306 AC_CONFIG_FILES([ share/top/Makefile ])
1307 AC_CONFIG_FILES([ share/top/gmx.ff/Makefile ])
1308 AC_CONFIG_FILES([ share/top/gmx2.ff/Makefile ])
1309 AC_CONFIG_FILES([ share/top/encadv.ff/Makefile ])
1310 AC_CONFIG_FILES([ share/top/encads.ff/Makefile ])
1311 AC_CONFIG_FILES([ share/top/oplsaa.ff/Makefile ])
1312 AC_CONFIG_FILES([ share/top/gromos43a1.ff/Makefile ])
1313 AC_CONFIG_FILES([ share/top/gromos43a2.ff/Makefile ])
1314 AC_CONFIG_FILES([ share/top/gromos45a3.ff/Makefile ])
1315 AC_CONFIG_FILES([ share/top/gromos53a5.ff/Makefile ])
1316 AC_CONFIG_FILES([ share/top/gromos53a6.ff/Makefile ])
1317 AC_CONFIG_FILES([ share/top/charmm27.ff/Makefile ])
1318 AC_CONFIG_FILES([ share/top/amber94.ff/Makefile ])
1319 AC_CONFIG_FILES([ share/top/amber96.ff/Makefile ])
1320 AC_CONFIG_FILES([ share/top/amberGS.ff/Makefile ])
1321 AC_CONFIG_FILES([ share/top/amber99.ff/Makefile ])
1322 AC_CONFIG_FILES([ share/top/amber99sb.ff/Makefile ])
1323 AC_CONFIG_FILES([ share/top/amber99sb-ildn.ff/Makefile ])
1324 AC_CONFIG_FILES([ share/top/amber03.ff/Makefile ])
1325 AC_CONFIG_FILES([ share/html/Makefile ])
1326 AC_CONFIG_FILES([ share/html/images/Makefile ])
1327 AC_CONFIG_FILES([ share/html/online/Makefile ])
1328 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1329 AC_CONFIG_FILES([ Doxyfile ])
1338 #########################################################
1339 # Echo some important info, to avoid stupid mistakes
1342 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1344 echo "* You are compiling a double precision version of Gromacs -"
1345 echo " program names will be suffixed with _d to avoid overwriting single"
1346 echo " precision files. You can override it with --program-suffix"
1349 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1351 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1352 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1353 echo " versions. This is useful e.g. on supercomputers where you usually"
1354 echo " cannot run MPI-linked programs on the login node."
1355 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1356 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1357 echo " installed you can issue make mdrun; make install-mdrun."
1360 echo " There are known problems with some MPI implementations:"
1361 echo " OpenMPI version < 1.4.1"
1362 echo " MVAPICH2 version <= 1.4.1"
1365 if test "$enable_shared" = "no"; then
1367 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1368 echo " the binaries might be less portable. Why not try --enable-shared ?"
1372 if test "$tmpi_atomics" = "no"; then
1374 echo "* This compiler+CPU combination doesn't have working atomic operations."
1375 echo " Thread support will be unbearably slow: the default number of threads"
1376 echo " is set to 1."
1377 echo " Atomics should work on all but the most obscure CPU+compiler"
1378 echo " combinations; if your system is not obscure (like, for example, x86"
1379 echo " with gcc) please contact the developers."