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 if test "$enable_fortran" = "yes" -a "$enable_power6" = "no"; then
55 AC_DEFINE(GMX_FORTRAN,,[Enable Fortran support])
57 # Generic fortran kernels will be turned off below if you enable power6-specific optimization!
58 # always use CC for linking:
59 AC_SUBST(F77LINK,"\$(LINK)")
67 [AC_HELP_STRING([--enable-mpi],
68 [Compile for parallel runs using MPI]
69 [(instead of threads)])],,enable_mpi=no)
73 AC_ARG_ENABLE(mpi-environment,
74 [AC_HELP_STRING([--enable-mpi-environment=VAR],
75 [Only start parallel runs when VAR is set])],,
76 [case "${host_cpu}" in
77 mips*-irix*) enable_mpi_environment="MPI_ENVIRONMENT" ;;
78 *) enable_mpi_environment=no ;;
80 if test "$enable_mpi_environment" != "no"; then
81 AC_DEFINE_UNQUOTED(GMX_CHECK_MPI_ENV,"$enable_mpi_environment",[If defined, only start MPI runs when this variable is set])
85 AC_ARG_ENABLE(mpi-in-place,
86 [AC_HELP_STRING([--disable-mpi-in-place],
87 [Disable MPI_IN_PLACE. For MPI implementations]
88 [that have broken support for it ]
89 [(some versions of MPICH, for example).])],, enable_mpi_in_place=yes)
94 [AC_HELP_STRING([--enable-debug],
95 [Add -g to other command line arguments])],,enable_debug=no)
97 ### IA32 assembly code
98 AC_ARG_ENABLE(ia32_sse,
99 [AC_HELP_STRING([--disable-ia32-sse],
100 [Don't build SSE/SSE2 assembly loops on ia32])],,enable_ia32_sse=yes)
102 case "${host_cpu}-${host_vendor}" in
104 *) enable_ia32_sse=no ;;
107 ### AMD64 assembly code
108 AC_ARG_ENABLE(x86_64_sse,
109 [AC_HELP_STRING([--disable-x86-64-sse],
110 [Don't build SSE assembly loops on X86_64])],,enable_x86_64_sse=yes)
111 case "${host_cpu}-${host_vendor}" in
112 x86_64-* | amd64-*) ;;
114 *) enable_x86_64_sse=no ;;
118 ### Altivec on powerpc (motorola)
119 AC_ARG_ENABLE(ppc_altivec,
120 [AC_HELP_STRING([--disable-ppc-altivec],
121 [Don't build Altivec loops on PowerPC])],,enable_ppc_altivec=undef)
122 # Power3/4/5 running AIX does not support altivec. We identify this with vendor=IBM.
123 # IBM powerpc 970 boxes run linux, and have vendor=unknown.
124 if test "$enable_ppc_altivec" = "undef"; then
125 case "${host_cpu}-${host_vendor}" in
126 ppc*-ibm* | powerpc*-ibm*) enable_ppc_altivec=no ;;
127 ppc*-* | powerpc*-*) enable_ppc_altivec=yes ;;
128 *) enable_ppc_altivec=no ;;
132 ###################################
133 ## Detect buggy version of gcc
134 ###################################
135 AC_ARG_ENABLE(gcc41_check,
136 [AC_HELP_STRING([--disable-gcc41-check],
137 [Disable the check for buggy gcc 4.1])],,enable_gcc41_check=yes)
141 ### ia64 assembly code
142 AC_ARG_ENABLE(ia64_asm,
143 [AC_HELP_STRING([--enable-ia64-asm],
144 [Build assembly loops on ia64])],,enable_ia64_asm=no)
145 case "${host_cpu}" in
147 *) enable_ia64_asm=no ;;
151 # IBM Power6-specific optimization
152 AC_ARG_ENABLE(power6,
153 [AC_HELP_STRING([--enable-power6],
154 [Use IBM Pwr6/PPC440/PPC450-specific F77 kernels])],,enable_power6=no)
155 # Turn off generic fortran loops if we are using power6-specific optimization
156 if test "$enable_power6" = "yes"; then
158 AC_DEFINE(GMX_POWER6,,[Enable IBM Pwr6/PPC440/PPC450-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 | ia64*-*) enable_software_invsqrt=no ;;
178 *) enable_software_invsqrt=yes ;;
180 if test "$enable_software_invsqrt" = "yes"; then
181 AC_DEFINE(GMX_SOFTWARE_INVSQRT,,[Use the GROMACS sGMX_INTERNAL_XDRsqrt(x)])
182 PKG_CFLAGS="$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 git >= 1.5.1)
308 if test "`git --version`" \< "git version 1.5.1" ; then
313 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 g77"
334 cc_names="cc icc xlc gcc"
335 f77_names="f77 ifort xlf xlf77 cf77 fl32 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 AC_CHECK_HEADERS(unistd.h)
471 AC_CHECK_HEADERS(sys/time.h)
472 AC_CHECK_HEADERS(sched.h)
473 AC_CHECK_FUNCS(sysconf)
475 # for now we just assume pthreads
476 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
477 LIBS="$PTHREAD_LIBS $LIBS"
478 CFLAGS="$CFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
479 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
481 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for thread_mpi multithreading])
484 AC_ARG_ENABLE(tmpi-profiling,
485 [AC_HELP_STRING([--enable-tmpi-profiling],
486 [Enables profiling of thread_mpi calls and wait times])],,
487 enable_tmpi_profiling=no)
488 if test "x$enable_tmpi_profiling" = "xyes"; then
489 AC_DEFINE(TMPI_PROFILE,,[Enable profiling for call and wait times])
493 AC_MSG_CHECKING(if atomic operations are supported)
495 CXXFLAGS_RET="$CXXFLAGS"
496 CFLAGS="$CFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
497 CXXFLAGS="$CXXFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
498 # this sets a variable 'tmpi_atomics' to 'yes' if there are atomics.
499 AC_COMPILE_IFELSE([#include "thread_mpi/atomic.h" ],
500 [AC_MSG_RESULT(yes); tmpi_atomics=yes],
504 This compiler+CPU combination doesn't have working atomics.
505 Thread support will be unbearably slow: disable threads.
507 Atomics should work on all but the most obscure CPU+compiler combinations;
508 if your system is not obscure -- like, for example, x86 with gcc -- please
509 contact the developers.
510 ]); tmpi_atomics=no])
512 CXXFLAGS="$CXXFLAGS_RET"
514 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
515 PKG_CFLAGS="$PKG_CFLAGS -DGMX_THREADS"
516 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
517 AM_CONDITIONAL(THREAD_PARALLEL,true)
519 AM_CONDITIONAL(THREAD_PARALLEL,false)
526 # Check integer endian
528 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
529 AC_MSG_ERROR([Cannot determine endian in compiled output])])
530 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
533 # Make sure size_t can hold pointers.
534 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
536 AC_MSG_CHECKING([that size_t can hold pointers])
540 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
541 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
545 # Check that SIGUSR1 is defined
547 AC_MSG_CHECKING([for SIGUSR1])
548 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
550 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
551 ],AC_MSG_RESULT([no]))
554 # Check if pipes are supported
556 AC_MSG_CHECKING([for pipes])
557 AC_TRY_COMPILE([#include <stdio.h>],[
558 FILE *pipe=popen("/tmp/pipe","r");
561 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
562 ],AC_MSG_RESULT([no]))
567 # Check floating-point format and endian
579 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
580 # of the broken one we might get from autoconf 2.61.
581 ACX_FUNC_FSEEKO_FIXED
586 ############################################################################
587 # Checks for libraries.
588 ############################################################################
590 # Don't add math library for intel compilers
591 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
592 AC_MSG_NOTICE([Using built-in math library with intel compiler])
594 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
598 # Disable MASS support for now.
609 if test "$enable_float" = "yes"; then
614 ACX_CHECK_FFTW2(fftw,$sizeof_real)
615 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
616 FFT_LIBS="-lfftw -lrfftw"
618 case ${ac_fftw_savedprefix} in
619 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
620 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
621 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
624 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
626 ;; # end of fftw2 check
628 fftw3) # Much simpler check than fftw2
629 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
630 # use mpicc to get includes - cpp isnt always the same compiler.
631 AC_MSG_CHECKING([for fftw3.h])
632 AC_TRY_COMPILE([#include<fftw3.h>],,[
633 # ok, look for library file too
635 if test "$enable_float" = "yes"; then
636 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
640 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
644 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
646 # not ok, echo a warning
648 [Cannot find the default external FFT library (fftw3).
649 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
650 You are STRONGLY recommended to use one of these - fftw is free.
652 Use CPPFLAGS and LDFLAGS if the library is installed in a
653 non-standard location. (see FAQ at http://www.gromacs.org)
655 If you dont care about performance you can also specify 'fftpack'
656 to use a slower set of FFTs built into Gromacs.
657 (Just install FFTW3 unless you really know what you are doing).
664 # Intel Math Kernel Library version 6 and later.
666 AC_MSG_CHECKING([for mkl_dfti.h])
667 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.]\
670 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
671 # AC_CHECK_LIB([mkl],DftiComputeForward,,
672 # AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
673 # first check for older MKLs
674 AC_CHECK_LIB([mkl],DftiComputeForward,,[have_mkl="no"])
675 if test "$have_mkl" = "no"; then
676 # we assume it's a new MKL
677 LIBS="$LIBS -liomp5 -lmkl_sequential -lmkl_core"
678 LMKL=" -liomp5 -lmkl_sequential -lmkl_core"
679 AC_CHECK_LIB([mkl_intel_lp64],DftiComputeForward,,[have_mkl10_64="no"])
680 FFT_LIBS="$LMKL -lmkl_intel_lp64"
681 if test "$have_mkl10_64" = "no"; then
682 AC_CHECK_LIB([mkl_intel],DftiComputeForward,,[have_mkl10_32="no"])
683 FFT_LIBS="$LMKL -lmkl_intel"
684 if test "$have_mkl10_32" = "no"; then
685 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0])
689 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
694 AC_MSG_WARN([The built-in FFTPACK routines are slow.
695 Are you sure you don't want to use FFTW? It is free and much faster...])
696 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
699 AC_MSG_ERROR([Unknown FFT library])
702 #restore LIBS from before fft check
705 #only fftw3 has support for pkg-config
707 if test -z "${PKG_FFT}"; then
708 AC_SUBST(PKG_FFT_LIBS,"$FFT_LIBS")
710 AC_SUBST(PKG_FFT_LIBS,"")
715 if test "$enable_fftw_measure" != "yes"; then
716 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
720 # check for xtc headers
722 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
725 AC_CHECK_HEADERS([rpc/rpc.h])
726 AC_CHECK_HEADERS([rpc/xdr.h],,,
728 # include <rpc/rpc.h>
731 AC_CHECK_LIB(nsl,xdr_float)
736 #error NO rpc.h header
741 #error No xdr.h header
743 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
745 if test "$have_xdr" != "yes"; then
746 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
747 PKG_CFLAGS="$PKG_CFLAGS -DGMX_INTERNAL_XDR"
748 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
754 ########################################################################
755 # Checks for header files and types
756 ########################################################################
758 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
759 AC_CHECK_HEADERS(unistd.h)
760 AC_CHECK_HEADERS(sys/types.h)
761 AC_CHECK_HEADERS(sys/time.h)
762 AC_CHECK_HEADERS(dirent.h,,[AC_MSG_WARN(
764 ********************************************************************
765 * WARNING! We could not find the header file dirent.h *
767 * Without this header, we will not be able to scan directories for *
768 * files, which completely breaks pdb2gmx. You will still be able *
769 * to run simulations, but you cannot prepare input data. *
770 * dirent.h is part of the POSIX 2001-1 standard, and should be *
771 * present on all UNIX-like systems, CygWin, and MinGW. *
772 ********************************************************************])])
773 ## NOTE: On native windows we do not use configure.ac
774 AC_CHECK_HEADERS(regex.h,,[AC_MSG_WARN(
776 Regular expression matching in selections will be disabled.
777 Selections still work, but the default groups can differ from
778 those obtained with regular expressions enabled.
779 Consider installing the regular expression library from GNU libc.])])
784 # Checks for additional and/or optional functions or libraries.
791 AC_CHECK_FUNCS(strcasecmp)
792 AC_CHECK_FUNCS(strdup)
793 AC_CHECK_FUNCS(gettimeofday)
795 AC_CHECK_FUNCS(isnan)
796 AC_CHECK_FUNCS(_isnan)
797 AC_CHECK_FUNCS(isfinite)
798 AC_CHECK_FUNCS(_isfinite)
799 AC_CHECK_FUNCS(fsync)
800 AC_CHECK_FUNCS(fileno)
802 # check for bool (must come late, since CFLAGS/includes might affect it)
803 AC_CHECK_TYPES([bool])
804 AC_SEARCH_LIBS(posix_memalign, c, AC_DEFINE(HAVE_POSIX_MEMALIGN, 1, Define to 1 if you have the posix_memalign function))
805 AC_SEARCH_LIBS(memalign, c, AC_DEFINE(HAVE_MEMALIGN, 1, Define to 1 if you have the memalign function))
806 AC_CHECK_FUNCS(_aligned_malloc)
807 #AC_SEARCH_LIBS(_aligned_malloc, c, AC_DEFINE(HAVE__ALIGNED_MALLOC, 1, Define to 1 if you have the _aligned_malloc function))
815 # Check integer sizes, set to zero if e.g. long long is not supported.
816 # (Note: this must come *after* type checks for the corresponding types!)
819 AC_CHECK_SIZEOF(long int)
820 AC_CHECK_SIZEOF(long long int)
821 AC_CHECK_SIZEOF(off_t)
822 AC_CHECK_SIZEOF(void*)
826 # Apple OS X is a bit strange/braindead in that it always reports itself as i386, both for
827 # 32 and 64 bit builds (even with the 64 bit kernel!).
829 # To get the SSE support right we check for the size of void * that we detected above...
830 case "${host_vendor}-${host_os}" in
832 if test $ac_cv_sizeof_voidp = 8; then
835 enable_x86_64_sse=no;
847 if test "$no_x" != "yes"; then
848 AM_CONDITIONAL(USE_X11,true)
850 AM_CONDITIONAL(USE_X11,false)
853 # GNU Scientific Library or not
855 [AC_HELP_STRING([--with-gsl],[Link to the GNU scientific library, ]
856 [enables extra functions in analysis])],,with_gsl=no)
861 if test "$with_gsl" = "yes"; then
863 AC_CHECK_HEADERS([gsl/gsl_version.h],[
864 # header found, check for libraries
865 AC_CHECK_LIB(gslcblas,main,[
866 # gslcblas library found, check main lib
867 AC_CHECK_LIB(gsl,main,[
868 # everything need for gsl found
869 GSL_LIBS="-lgsl -lgslcblas"
870 #gsl has pkg-config support
872 AC_DEFINE(HAVE_LIBGSL,1,[Do we have libgsl])
873 ],[:],[-lgslcblas])])])
881 [AC_HELP_STRING([--without-xml],[do not link to the xml2 library,]
882 [disallows the use of certain file formats])],,with_xml=yes)
885 # Check for libxml2, but it is optional, so dont stop
889 if test "$with_xml" = "yes"; then
891 ac_save_CPPFLAGS="$CPPFLAGS"
892 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
893 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
894 if test "$ac_cv_lib_xml2_main" = "yes"; then
895 INCLUDES="$INCLUDES -I/usr/include/libxml2"
898 if test "$enable_all_static" = "yes"; then
900 LDFLAGS="-static $LDFLAGS"
903 AC_MSG_CHECKING(for broken libxml2)
905 #include <libxml/parser.h>
910 AC_MSG_RESULT([no]),[AC_MSG_RESULT([yes])
911 AC_MSG_ERROR([Your libxml2 is broken for static linking, recompile it without threads or build gromacs without libxml])],[-lz])
917 CPPFLAGS="$ac_save_CPPFLAGS"
924 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
925 # and we need -L/usr/ucblib to find libucb... (stupid OS)
926 # On e.g. ibm the mass libraries must come before -lm...
927 case "${host_cpu}-${host_os}" in
930 LDFLAGS="$LDFLAGS -L/usr/ucblib"
932 *) LIBS="$LIBS $FLIBS" ;;
936 # add the Accelerate framework if enabled above.
937 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
938 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
946 # Checks for typedefs, structures, and compiler characteristics.
953 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
954 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
955 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
957 AC_CHECK_TYPES([sig_atomic_t],[],[AC_DEFINE(sig_atomic_t, int, [Define to `int' (and hope it's atomic) if <signal.h> doesn't define it.])],[[#include <signal.h>]])
962 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
963 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
964 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
966 # Use 64-bit registers (rsp/rbp) on x86_64
968 if test "$enable_x86_64_sse" = "yes"; then
969 cat > conftestasm.s << EOF
975 cat > conftestasm.s << EOF
981 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
982 if test -f conftestasm.o; then
986 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
990 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
993 # ok, cc understands assembly.
995 # If we are using double precision we need SSE2
996 if test "$enable_float" = "no"; then
998 if test "$enable_ia32_sse" = "yes"; then
999 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
1000 cat > conftest.s << EOF
1003 movapd 32(%esi,%edx,8),%xmm4
1007 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1008 AC_MSG_RESULT([yes])
1011 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1013 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
1015 # test SSE2 on X86_64:
1016 if test "$enable_x86_64_sse" = "yes"; then
1017 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
1018 cat > conftest.s << EOF
1021 movapd 32(%rsi,%rdx,8),%xmm4
1025 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1026 AC_MSG_RESULT([yes])
1029 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1031 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
1034 # end of double precision testing, now do single.
1035 if test "$enable_ia32_sse" = "yes"; then
1036 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
1037 cat > conftest.s << EOF
1040 movaps 32(%esi,%edx,8),%xmm4
1044 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1045 AC_MSG_RESULT([yes])
1048 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1050 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
1052 # test SSE2 on X86_64:
1053 if test "$enable_x86_64_sse" = "yes"; then
1054 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
1055 cat > conftest.s << EOF
1058 movaps 32(%rsi,%rdx,8),%xmm4
1062 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1063 AC_MSG_RESULT([yes])
1066 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1068 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
1074 # Test stuff for ia64 assembly
1076 # Nothing to test right now.
1082 # Test altivec support.
1084 if test "$enable_ppc_altivec" = "yes"; then
1085 if test "$enable_float" = "no"; then
1086 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
1087 enable_ppc_altivec=no
1089 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
1090 # should NOT do it after using -faltivec. Go figure...
1091 case "${host_os}" in
1093 # do nothing on Apple systems
1096 AC_CHECK_HEADERS([altivec.h])
1100 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
1106 AC_MSG_RESULT([yes])
1107 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
1109 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
1110 [you can get a huge performance gain by using an altivec-enabled compiler.]
1111 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
1112 [GCC, you need at least version 4.0])
1113 enable_ppc_altivec=no])
1117 if test "$enable_ia64_asm" = "yes"; then
1118 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
1119 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
1120 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
1123 if test "$enable_bluegene" = "yes"; then
1124 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
1128 # Add the appropriate assembly loops
1130 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
1131 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
1132 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
1133 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
1134 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
1135 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
1136 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
1137 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
1138 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
1142 # Check integer endian
1144 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
1145 AC_MSG_ERROR([Cannot determine endian in compiled output])])
1146 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
1150 case "${host_cpu}" in
1152 # Check if inline assembly works
1153 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
1154 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
1155 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
1156 # Check for MSVC inline assembly
1157 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
1158 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
1159 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
1168 if test "$with_dlopen" = "yes"; then
1169 AC_MSG_CHECKING(if dlopen supported)
1171 #LDFLAGS="$lt_cv_dlopen_libs $LDFLAGS" #can't make the macro, which is getting lt_cv_dlopen_libs, to work
1172 LDFLAGS_RET=$LDFLAGS
1173 if test "$enable_all_static" = "yes"; then #make sure we test also whether it works static
1174 LDFLAGS="$LDFLAGS -static"
1176 CFLAGS="-I$srcdir/include -DGMX_DLOPEN $CFLAGS"
1177 AC_TRY_LINK([#include "$srcdir/src/gmxlib/vmddlopen.c"],,[AC_MSG_RESULT([yes])\
1178 AC_DEFINE(GMX_DLOPEN,,[Compile with dlopen])],AC_MSG_RESULT([no]))
1180 LDFLAGS=$LDFLAGS_RET
1186 ########################################################################
1187 # Final output stage
1188 ########################################################################
1192 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
1194 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
1195 # libgmx single prec, no mpi.
1196 # libgmx_d double prec, no mpi.
1197 # libgmx_mpi single prec, mpi.
1198 # libgmx_mpi_d double prec, mpi.
1199 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
1200 # ones upon installation if that is the only version available.
1204 [To tell libraries apart, a suffix can be used. This is normally done
1205 automatically during ./configure (_d|_mpi|_mpi_d). But with this
1206 variable you can overwrite it
1209 if test -z ${LIBSUFFIX} ; then
1210 if test "$enable_mpi" = "yes"; then
1213 if test "$enable_float" = "no"; then
1214 LIBSUFFIX="${LIBSUFFIX}_d"
1219 # Unless the user has explicitly requested a prefix/suffix/transform, we
1220 # use _d on double precision files. Don't add anything for mpi, but at the
1221 # end we tell the user it is possible and smart to do in some cases!
1222 if test "$program_transform_name" = "s,x,x,"; then
1223 name_transform_provided=no;
1224 if test "$enable_float" = "no"; then
1225 program_transform_name="s,\$\$,_d,"
1228 name_transform_provided=yes;
1232 # Use a variable for RPM - this way it can be
1233 # overridden with make RPM=rpm3 rpm
1237 if test "$enable_fahcore" = "yes"; then
1238 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
1239 if test "$enable_mpi" = "yes"; then
1240 CFLAGS="$CFLAGS -DMPI"
1243 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
1246 if test "$enable_all_static" = "yes"; then
1247 LDFLAGS="$LDFLAGS -all-static"
1250 # we have asm source, so this is necessary for automake 1.6
1256 AC_SUBST(PKG_CFLAGS)
1258 AC_CONFIG_FILES([ Makefile ])
1259 AC_CONFIG_FILES([ src/Makefile ])
1260 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1261 AC_CONFIG_FILES([ src/gmxlib/libgmx${LIBSUFFIX}.pc:src/gmxlib/libgmx.pc.in ])
1262 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1263 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1264 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1265 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1266 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1267 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1268 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1269 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1270 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1271 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1272 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1273 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1274 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1275 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1276 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1277 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1278 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1279 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1280 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1281 AC_CONFIG_FILES([ include/Makefile ])
1282 AC_CONFIG_FILES([ include/types/Makefile ])
1283 AC_CONFIG_FILES([ include/thread_mpi/Makefile ])
1284 AC_CONFIG_FILES([ include/thread_mpi/atomic/Makefile ])
1285 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1286 AC_CONFIG_FILES([ src/mdlib/libmd${LIBSUFFIX}.pc:src/mdlib/libmd.pc.in ])
1287 AC_CONFIG_FILES([ src/kernel/Makefile ])
1288 AC_CONFIG_FILES([ src/kernel/libgmxpreprocess${LIBSUFFIX}.pc:src/kernel/libgmxpreprocess.pc.in ])
1289 AC_CONFIG_FILES([ src/tools/Makefile ])
1290 AC_CONFIG_FILES([ src/tools/libgmxana${LIBSUFFIX}.pc:src/tools/libgmxana.pc.in ])
1291 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1292 AC_CONFIG_FILES([ src/contrib/Makefile ])
1293 AC_CONFIG_FILES([ scripts/Makefile ])
1294 AC_CONFIG_FILES([ admin/Makefile ])
1295 AC_CONFIG_FILES([ share/Makefile ])
1296 AC_CONFIG_FILES([ share/tutor/Makefile ])
1297 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1298 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1299 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1300 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1301 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1302 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1303 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1304 AC_CONFIG_FILES([ share/template/Makefile ])
1305 AC_CONFIG_FILES([ share/top/Makefile ])
1306 AC_CONFIG_FILES([ share/top/gmx.ff/Makefile ])
1307 AC_CONFIG_FILES([ share/top/gmx2.ff/Makefile ])
1308 AC_CONFIG_FILES([ share/top/encadv.ff/Makefile ])
1309 AC_CONFIG_FILES([ share/top/encads.ff/Makefile ])
1310 AC_CONFIG_FILES([ share/top/oplsaa.ff/Makefile ])
1311 AC_CONFIG_FILES([ share/top/gromos43a1.ff/Makefile ])
1312 AC_CONFIG_FILES([ share/top/gromos43a2.ff/Makefile ])
1313 AC_CONFIG_FILES([ share/top/gromos45a3.ff/Makefile ])
1314 AC_CONFIG_FILES([ share/top/gromos53a5.ff/Makefile ])
1315 AC_CONFIG_FILES([ share/top/gromos53a6.ff/Makefile ])
1316 AC_CONFIG_FILES([ share/top/charmm27.ff/Makefile ])
1317 AC_CONFIG_FILES([ share/top/amber94.ff/Makefile ])
1318 AC_CONFIG_FILES([ share/top/amber96.ff/Makefile ])
1319 AC_CONFIG_FILES([ share/top/amberGS.ff/Makefile ])
1320 AC_CONFIG_FILES([ share/top/amber99.ff/Makefile ])
1321 AC_CONFIG_FILES([ share/top/amber99sb.ff/Makefile ])
1322 AC_CONFIG_FILES([ share/top/amber99sb-ildn.ff/Makefile ])
1323 AC_CONFIG_FILES([ share/top/amber03.ff/Makefile ])
1324 AC_CONFIG_FILES([ share/html/Makefile ])
1325 AC_CONFIG_FILES([ share/html/images/Makefile ])
1326 AC_CONFIG_FILES([ share/html/online/Makefile ])
1327 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1328 AC_CONFIG_FILES([ Doxyfile ])
1337 #########################################################
1338 # Echo some important info, to avoid stupid mistakes
1341 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1343 echo "* You are compiling a double precision version of Gromacs -"
1344 echo " program names will be suffixed with _d to avoid overwriting single"
1345 echo " precision files. You can override it with --program-suffix"
1348 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1350 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1351 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1352 echo " versions. This is useful e.g. on supercomputers where you usually"
1353 echo " cannot run MPI-linked programs on the login node."
1354 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1355 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1356 echo " installed you can issue make mdrun; make install-mdrun."
1359 echo " There are known problems with some MPI implementations:"
1360 echo " OpenMPI version < 1.4.1"
1361 echo " MVAPICH2 version <= 1.4.1"
1364 if test "$enable_shared" = "no"; then
1366 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1367 echo " the binaries might be less portable. Why not try --enable-shared ?"
1371 if test "$tmpi_atomics" = "no"; then
1373 echo "* This compiler+CPU combination doesn't have working atomic operations."
1374 echo " Thread support will be unbearably slow: the default number of threads"
1375 echo " is set to 1."
1376 echo " Atomics should work on all but the most obscure CPU+compiler"
1377 echo " combinations; if your system is not obscure (like, for example, x86"
1378 echo " with gcc) please contact the developers."