1 #######################################################################
2 # Process this file wth autoconf to produce a configure script.
3 #######################################################################
6 AC_INIT(gromacs, 4.0.99-dev-20100305, [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="6:1:0"
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])
41 AM_CONDITIONAL([GMX_DOUBLE],[test "$enable_float" = "no"])
46 AC_ARG_ENABLE(fortran,
47 [AC_HELP_STRING([--enable-fortran],
48 [Use Fortran kernels])],,
49 [case "${host_cpu}-${host_os}" in
50 sparc*-solaris* | alpha*-* | rs6000*-aix* | powerpc*-aix* | mips*-irix*) enable_fortran=yes ;;
51 *) enable_fortran=no ;;
53 if test "$enable_fortran" = "yes"; then
54 AC_DEFINE(GMX_FORTRAN,,[Enable Fortran support])
56 # Generic fortran kernels will be turned off below if you enable power6-specific optimization!
57 # always use CC for linking:
58 AC_SUBST(F77LINK,"\$(LINK)")
66 [AC_HELP_STRING([--enable-mpi],
67 [Compile for parallel runs using MPI]
68 [(instead of threads)])],,enable_mpi=no)
72 AC_ARG_ENABLE(mpi-environment,
73 [AC_HELP_STRING([--enable-mpi-environment=VAR],
74 [Only start parallel runs when VAR is set])],,
75 [case "${host_cpu}" in
76 mips*-irix*) enable_mpi_environment="MPI_ENVIRONMENT" ;;
77 *) enable_mpi_environment=no ;;
79 if test "$enable_mpi_environment" != "no"; then
80 AC_DEFINE_UNQUOTED(GMX_CHECK_MPI_ENV,"$enable_mpi_environment",[If defined, only start MPI runs when this variable is set])
84 AC_ARG_ENABLE(mpi-in-place,
85 [AC_HELP_STRING([--disable-mpi-in-place],
86 [Disable MPI_IN_PLACE. For MPI implementations]
87 [that have broken support for it ]
88 [(some versions of MPICH, for example).])],, enable_mpi_in_place=yes)
93 [AC_HELP_STRING([--enable-debug],
94 [Add -g to other command line arguments])],,enable_debug=no)
96 ### IA32 assembly code
97 AC_ARG_ENABLE(ia32_sse,
98 [AC_HELP_STRING([--disable-ia32-sse],
99 [Don't build SSE/SSE2 assembly loops on ia32])],,enable_ia32_sse=yes)
101 case "${host_cpu}-${host_vendor}" in
103 *) enable_ia32_sse=no ;;
106 ### AMD64 assembly code
107 AC_ARG_ENABLE(x86_64_sse,
108 [AC_HELP_STRING([--disable-x86-64-sse],
109 [Don't build SSE assembly loops on X86_64])],,enable_x86_64_sse=yes)
110 case "${host_cpu}-${host_vendor}" in
111 x86_64-* | amd64-*) ;;
113 *) enable_x86_64_sse=no ;;
117 ### Altivec on powerpc (motorola)
118 AC_ARG_ENABLE(ppc_altivec,
119 [AC_HELP_STRING([--disable-ppc-altivec],
120 [Don't build Altivec loops on PowerPC])],,enable_ppc_altivec=undef)
121 # Power3/4/5 running AIX does not support altivec. We identify this with vendor=IBM.
122 # IBM powerpc 970 boxes run linux, and have vendor=unknown.
123 if test "$enable_ppc_altivec" = "undef"; then
124 case "${host_cpu}-${host_vendor}" in
125 ppc*-ibm* | powerpc*-ibm*) enable_ppc_altivec=no ;;
126 ppc*-* | powerpc*-*) enable_ppc_altivec=yes ;;
127 *) enable_ppc_altivec=no ;;
133 ### ia64 assembly code
134 AC_ARG_ENABLE(ia64_asm,
135 [AC_HELP_STRING([--disable-ia64-asm],
136 [Don't build assembly loops on ia64])],,enable_ia64_asm=yes)
137 case "${host_cpu}" in
139 *) enable_ia64_asm=no ;;
143 # IBM Power6-specific optimization
144 AC_ARG_ENABLE(power6,
145 [AC_HELP_STRING([--enable-power6],
146 [Use IBM Pwr6/PPC440/PPC450-specific F77 kernels])],,enable_power6=no)
147 # Turn off generic fortran loops if we are using power6-specific optimization
148 if test "$enable_power6" = "yes"; then
152 AC_ARG_ENABLE(bluegene,
153 [AC_HELP_STRING([--enable-bluegene],
154 [Build assembly intrinsics kernels on bluegene])],,enable_bluegene=no)
157 ### Optimize for host cpu version
158 AC_ARG_ENABLE(cpu-optimization,
159 [AC_HELP_STRING([--disable-cpu-optimization],
160 [No detection or tuning flags for cpu version])],, enable_cpu_optimization=yes)
163 ### Do software 1/sqrt(x)
164 AC_ARG_ENABLE(software-invsqrt,
165 [AC_HELP_STRING([--disable-software-invsqrt],
166 [No software 1/sqrt (disabled on sgi,ibm,ia64)])],,
167 [case "${host_cpu}-${host_os}" in
168 mips*-irix* | rs6000*-aix* | powerpc*-aix | ia64*-*) enable_software_invsqrt=no ;;
169 *) enable_software_invsqrt=yes ;;
171 if test "$enable_software_invsqrt" = "yes"; then
172 AC_DEFINE(GMX_SOFTWARE_INVSQRT,,[Use the GROMACS software 1/sqrt(x)])
174 AM_CONDITIONAL([GMX_SOFTWARE_INVSQRT],[test "$enable_software_invsqrt" = "yes"])
176 AC_ARG_ENABLE(fahcore,
177 [AC_HELP_STRING([--enable-fahcore],
178 [Create a library with mdrun functionality])],, enable_fahcore=no)
182 # The four options below used to improve code scheduling, but the newest CPUs can usually rearrange
183 # instructions dynamically at runtime, so they might not make much difference now:
186 AC_ARG_ENABLE(all-static,
187 [AC_HELP_STRING([--enable-all-static],
188 [Make completely static binaries])],, enable_all_static=no)
189 # Dont add the -all-static flag until after the compiler test.
191 AC_ARG_ENABLE(cgunits,
192 [AC_HELP_STRING([--enable-cgunits],
193 [Build a gromacs with uses reduced units])],,enable_cgunits=no)
195 if test "$enable_cgunits" = "yes"; then
196 AC_DEFINE(CGUNITS,,[Use reduced (CG) units])
199 # FFT libraries - only use one...
201 [AC_HELP_STRING([--with-fft=@<:@fftw3/fftw2/mkl(>=6.0)/fftpack@:>@],
202 [FFT library to use. fftw3 is default, fftpack built in.])],,
205 AC_ARG_ENABLE(fftw-measure,
206 [AC_HELP_STRING([--disable-fftw-measure],
207 [Dont optimize FFTs. This produces binary exactly]
208 [reproducible runs (as the -reprod flag to mdrun),]
209 [and if you are using FFTW on x86 and specified its]
210 [--enable-sse/sse2 flag (NOT default in FFTW!) the]
211 [kernels used are close-to-optimal anyway.])],,
212 enable_fftw_measure=yes)
215 AC_ARG_ENABLE(threads,
216 [AC_HELP_STRING([--disable-threads],
217 [Disable parallel runs using threads])],,enable_threads=yes)
220 ### Use external BLAS/LAPACK libraries if the user wants to.
222 AC_ARG_WITH(external_blas,
223 [AC_HELP_STRING([--with-external-blas],
224 [Use system BLAS library (add to LIBS). Automatic on OS X.])],,
226 # default action - check if we are on OS X
227 case "${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_HELP_STRING([--without-dlopen],
275 [do not compile with dlopen, needed to read VMD]
276 [supported file formats])],,with_dlopen=yes)
282 ############################################################
283 # Add some debug info: Who is building, and on what machine?
284 ############################################################
285 AC_DEFINE_UNQUOTED([BUILD_TIME],["`date`"],[Date and time for build])
286 AC_DEFINE_UNQUOTED([BUILD_USER],["`whoami`@`hostname`"],[User doing build])
287 AC_DEFINE_UNQUOTED([BUILD_MACHINE],["`uname -srm`"],[Hardware and OS version for build host])
290 ############################################################
291 # Checks for requirements for version information generation
292 ############################################################
294 if test -d $srcdir/.git ; then
295 AC_CHECK_PROG(have_git, git, yes, no)
296 if test "$have_git" = "yes" ; then
297 AC_MSG_CHECKING(for git >= 1.5.1)
298 if test "`git --version`" \< "git version 1.5.1" ; then
303 AC_DEFINE(USE_VERSION_H,,[Use generated version info])
306 if test "$generate_version" = "no" ; then
307 AC_MSG_WARN([No compatible git version found, won't be able to generate proper development version information.])
310 AM_CONDITIONAL([USE_VERSION_H],[test "$generate_version" = "yes"])
313 ############################################################
314 # Checks for programs
315 ############################################################
317 # normally we use the default compiler, but on alpha/linux we try the compaq ones first
318 case "${host_cpu}-${host_os}" in
320 cc_names="ccc cc gcc"
321 f77_names="fort f77 g77"
324 cc_names="cc icc xlc gcc"
325 f77_names="f77 ifort xlf xlf77 cf77 fl32 g77 fort77 f90 xlf90 pgf77 cf77 fort fort77 pgf90"
328 # the (non-mpi) c compiler, which is also used for programs executed during build stage
329 AC_PROG_CC( $cc_names )
330 # Check for environment variable CC_FOR_BUILD before overwriting it
331 if test -z "$CC_FOR_BUILD"; then
334 AC_SUBST(CC_FOR_BUILD)
336 if test "$enable_fortran" = "yes"; then
337 AC_PROG_F77( $f77_names )
338 if test -z "$F77"; then
339 AC_MSG_ERROR([No fortran compiler found])
345 # if we are using mpi, also get an MPICC. We cannot set that in the PROG_CC macro
346 # above, since autoconf checks that the created file can be executed. This would
347 # fail on platforms where MPI executables can only be run through a batchqueue.
349 if test "$enable_mpi" = "yes"; then
351 AC_CHECK_PROGS(MPICC, mpxlc mpicc mpcc hcc, $CC)
352 # now change the normal cc to the MPI one - see the comment above.
355 AC_MSG_CHECKING([whether the MPI cc command works]) # be paranoid
356 AC_TRY_LINK([#include <mpi.h>],[int argc; char **argv; MPI_Init(&argc,&argv);],
357 AC_MSG_RESULT([yes]),AC_MSG_ERROR([Cannot compile and link MPI code with $CC]))
358 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
359 AC_DEFINE(GMX_LIB_MPI,,[Use a real MPI library])
361 if test "$enable_mpi_in_place" = "yes"; then
362 # not all MPIs support MPI_IN_PLACE:
363 AC_MSG_CHECKING([for MPI_IN_PLACE in collective operations])
369 MPI_Allreduce(MPI_IN_PLACE, buf, 10, MPI_FLOAT, MPI_SUM, MPI_COMM_WORLD);
373 AC_DEFINE(MPI_IN_PLACE_EXISTS,[],[MPI_IN_PLACE available for collective operations])
379 # on the cray xt3 we have to tell autoconf that we
380 # are actually cross-compiling even if the architecture
381 # of host and target are the same. so we enforce
382 # cross-compilation if __QK_USER__ is defined
383 AC_MSG_CHECKING([for catamount])
385 #if defined __QK_USER__
392 AC_DEFINE(GMX_CRAY_XT3,[],[Enable special hacks for Cray XT3])
393 AC_DEFINE(GMX_NO_SYSTEM,[],[Ignore calls to system(3)])
394 AC_DEFINE(GMX_NO_NICE,[],[Ignore calls to nice(3)])
395 AC_DEFINE(GMX_BROKEN_CALLOC,[],[Don't use calloc(3)])
396 extra_LDFLAGS="$extra_LDFLAGS -lgmalloc -lacml"
400 # end of "$enable_mpi" = "yes"
404 AH_TEMPLATE([F77_OR_C_FUNC],
405 [Set to F77_FUNC(name,NAME) if Fortran used, otherwise 'name' for C.])
406 AH_TEMPLATE([F77_OR_C_FUNC_],
407 [Set to F77_FUNC_(name,NAME) if Fortran used, otherwise 'name' for C.])
411 if test "$enable_fortran" = "yes"; then
412 AC_F77_LIBRARY_LDFLAGS
414 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[F77_FUNC(name,NAME)])
415 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[F77_FUNC_(name,NAME)])
417 AC_DEFINE([F77_OR_C_FUNC(name,NAME)],[name])
418 AC_DEFINE([F77_OR_C_FUNC_(name,NAME)],[name])
424 # Needed by libtool scripts?
427 if test "$enable_cpu_optimization" = "yes"; then
435 # We've postponed the threads check because we need to check with the right
437 if test "$enable_threads" = "yes"; then
438 if test "$enable_mpi" = "yes"; then
439 AC_MSG_ERROR([Cannot use both threads and MPI - yet.])
441 if test "$with_fft" = "fftw2"; then
442 AC_MSG_ERROR([fftw2 can't be used with threads. Use fftw3 or mkl.])
444 AC_CHECK_HEADERS(unistd.h)
445 AC_CHECK_HEADERS(sys/time.h)
446 AC_CHECK_HEADERS(sched.h)
447 AC_CHECK_FUNCS(sysconf)
449 # for now we just assume pthreads
450 ACX_PTHREAD(,AC_MSG_ERROR([Cannot find POSIX threads - required for thread support using configure!]))
451 LIBS="$PTHREAD_LIBS $LIBS"
452 CFLAGS="$CFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
453 CXXFLAGS="$CXXFLAGS $PTHREAD_CFLAGS -I$srcdir/include"
455 AC_DEFINE(THREAD_PTHREADS,,[Use pthreads for thread_mpi multithreading])
458 AC_ARG_ENABLE(tmpi-profiling,
459 [AC_HELP_STRING([--enable-tmpi-profiling],
460 [Enables profiling of thread_mpi calls and wait times])],,
461 enable_tmpi_profiling=no)
462 if test "x$enable_tmpi_profiling" = "xyes"; then
463 AC_DEFINE(TMPI_PROFILE,,[Enable profiling for call and wait times])
467 AC_MSG_CHECKING(if atomic operations are supported)
469 CXXFLAGS_RET="$CXXFLAGS"
470 CFLAGS="$CFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
471 CXXFLAGS="$CXXFLAGS -I$srcdir/include -DTMPI_CHECK_ATOMICS"
472 # this sets a variable 'tmpi_atomics' to 'yes' if there are atomics.
473 AC_COMPILE_IFELSE([#include "thread_mpi/atomic.h" ],
474 [AC_MSG_RESULT(yes); tmpi_atomics=yes],
478 This compiler+CPU combination doesn't have working atomics.
479 Thread support will be unbearably slow: disable threads.
481 Atomics should work on all but the most obscure CPU+compiler combinations;
482 if your system is not obscure -- like, for example, x86 with gcc -- please
483 contact the developers.
484 ]); tmpi_atomics=no])
486 CXXFLAGS="$CXXFLAGS_RET"
488 AC_DEFINE(GMX_THREADS,,[Use threads for parallelization])
489 AC_DEFINE(GMX_MPI,,[Make a parallel version of GROMACS using MPI])
490 AM_CONDITIONAL(THREAD_PARALLEL,true)
492 AM_CONDITIONAL(THREAD_PARALLEL,false)
498 # Check integer endian
500 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
501 AC_MSG_ERROR([Cannot determine endian in compiled output])])
502 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
505 # Make sure size_t can hold pointers.
506 # On some Nec machines, you reportedly need to specify a flag for size_t to be 64 bits wide.
508 AC_MSG_CHECKING([that size_t can hold pointers])
512 ],[int chk[sizeof(size_t)-sizeof(int *)+1];],AC_MSG_RESULT([yes]),[
513 AC_MSG_ERROR([size_t is smaller than int*. Check if your compiler needs a flag to make it 64 bit.])])
517 # Check that SIGUSR1 is defined
519 AC_MSG_CHECKING([for SIGUSR1])
520 AC_TRY_COMPILE([#include <signal.h>],[int i=SIGUSR1;],[
522 AC_DEFINE(HAVE_SIGUSR1,,[SIGUSR1 supported and defined])
523 ],AC_MSG_RESULT([no]))
526 # Check if pipes are supported
528 AC_MSG_CHECKING([for pipes])
529 AC_TRY_COMPILE([#include <stdio.h>],[
530 FILE *pipe=popen("/tmp/pipe","r");
533 AC_DEFINE(HAVE_PIPES,,[Pipes (popen/pclose) supported])
534 ],AC_MSG_RESULT([no]))
539 # Check floating-point format and endian
551 # Use our own version of AC_FUNC_FSEEKO from autoconf 2.63 instead
552 # of the broken one we might get from autoconf 2.61.
553 ACX_FUNC_FSEEKO_FIXED
558 ############################################################################
559 # Checks for libraries.
560 ############################################################################
562 # Don't add math library for intel compilers
563 if $CC -V 2>&1 | grep 'Intel Corporation' > /dev/null 2>&1; then
564 AC_MSG_NOTICE([Using built-in math library with intel compiler])
566 AC_CHECK_LIB(m,sqrt,,AC_MSG_ERROR([No math library found]))
570 # Disable MASS support for now.
576 if test "$enable_float" = "yes"; then
581 ACX_CHECK_FFTW2(fftw,$sizeof_real)
582 ACX_CHECK_FFTW2(rfftw,$sizeof_real)
584 case ${ac_fftw_savedprefix} in
585 d) AC_DEFINE(FFTW2_NAME_DFFTW,,[Use the d prefix on fftw2 includes]) ;;
586 s) AC_DEFINE(FFTW2_NAME_SFFTW,,[Use the s prefix on fftw2 includes]) ;;
587 *) AC_DEFINE(FFTW2_NAME_FFTW,,[Dont use any prefix on fftw2 includes]) ;;
590 AC_DEFINE(GMX_FFT_FFTW2,,[Use FFTW2 FFT library])
592 ;; # end of fftw2 check
594 fftw3) # Much simpler check than fftw2
595 # Check for header <fftw3.h> AC_CHECK_HEADERS doesnt work, since we must
596 # use mpicc to get includes - cpp isnt always the same compiler.
597 AC_MSG_CHECKING([for fftw3.h])
598 AC_TRY_COMPILE([#include<fftw3.h>],,[
599 # ok, look for library file too
601 if test "$enable_float" = "yes"; then
602 AC_CHECK_LIB([fftw3f],main,,AC_MSG_ERROR([Cannot find fftw3f library]))
605 AC_CHECK_LIB([fftw3],main,,AC_MSG_ERROR([Cannot find fftw3 library]))
608 AC_DEFINE(GMX_FFT_FFTW3,,[Use FFTW3 FFT library])
610 # not ok, echo a warning
612 [Cannot find the default external FFT library (fftw3).
613 Other alternatives are 'fftw2', or 'mkl' for Intel MKL.
614 You are STRONGLY recommended to use one of these - fftw is free.
616 Use CPPFLAGS and LDFLAGS if the library is installed in a
617 non-standard location. (see FAQ at http://www.gromacs.org)
619 If you dont care about performance you can also specify 'fftpack'
620 to use a slower set of FFTs built into Gromacs.
621 (Just install FFTW3 unless you really know what you are doing).
629 # Intel Math Kernel Library version 6 and later.
631 AC_MSG_CHECKING([for mkl_dfti.h])
632 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.]\
635 # AC_CHECK_LIB([guide],main,,AC_MSG_ERROR([Cannot find libguide (Intel MKL)]))
636 # AC_CHECK_LIB([mkl],DftiComputeForward,,
637 # AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0]))
638 # first check for older MKLs
639 AC_CHECK_LIB([mkl],DftiComputeForward,,[have_mkl="no"])
640 if test "$have_mkl" == "no"; then
641 # we assume it's a new MKL
642 LIBS="$LIBS -liomp5 -lmkl_sequential -lmkl_core"
643 LMKL=" -liomp5 -lmkl_sequential -lmkl_core"
644 AC_CHECK_LIB([mkl_intel_lp64],DftiComputeForward,,[have_mkl10_64="no"])
645 if test "$have_mkl10_64" == "no"; then
646 AC_CHECK_LIB([mkl_intel],DftiComputeForward,,[have_mkl10_32="no"])
647 if test "$have_mkl10_32" == "no"; then
648 AC_MSG_ERROR([Cannot find Intel Math Kernel Library >= 6.0])
652 AC_DEFINE(GMX_FFT_MKL,,[Use Intel MKL FFT library])
657 AC_MSG_WARN([The built-in FFTPACK routines are slow.
658 Are you sure you don't want to use FFTW? It is free and much faster...])
659 AC_DEFINE(GMX_FFT_FFTPACK,,[Use Built-in FFTPACK FFT library])
662 AC_MSG_ERROR([Unknown FFT library])
667 if test "$enable_fftw_measure" != "yes"; then
668 AC_DEFINE(GMX_DISABLE_FFTW_MEASURE,,[Do not optimize FFTW setups (not needed with SSE FFT kernels)])
672 # check for xtc headers
674 cygwin* | mingw*) # use our own xdr stuff for cygwin/mingw
677 AC_CHECK_HEADERS([rpc/rpc.h])
678 AC_CHECK_HEADERS([rpc/xdr.h],,,
680 # include <rpc/rpc.h>
683 AC_CHECK_LIB(nsl,xdr_float)
688 #error NO rpc.h header
693 #error No xdr.h header
695 ],[ XDR *xd; float f; xdr_float(xd,&f);],[have_xdr="yes"])
697 if test "$have_xdr" != "yes"; then
698 AC_DEFINE(GMX_INTERNAL_XDR,,[Use our own instead of system XDR libraries])
699 AC_MSG_WARN([Couldn't find XDR headers and/or libraries - using our own])
705 ########################################################################
706 # Checks for header files and types
707 ########################################################################
709 AC_CHECK_HEADERS([limits.h unistd.h],,AC_MSG_ERROR([Include headers not found]))
710 AC_CHECK_HEADERS(unistd.h)
711 AC_CHECK_HEADERS(sys/types.h)
712 AC_CHECK_HEADERS(sys/time.h)
713 AC_CHECK_HEADERS(dirent.h)
714 AC_CHECK_HEADERS(copyfile.h)
715 AC_CHECK_HEADERS(regex.h,,[AC_MSG_WARN(
717 Regular expression matching in selections will be disabled.
718 Selections still work, but the default groups can differ from
719 those obtained with regular expressions enabled.
720 Consider installing the regular expression library from GNU libc.])])
723 # Checks for additional and/or optional functions or libraries.
730 AC_CHECK_FUNCS(strcasecmp)
731 AC_CHECK_FUNCS(strdup)
732 AC_CHECK_FUNCS(gettimeofday)
734 AC_CHECK_FUNCS(isnan)
735 AC_CHECK_FUNCS(_isnan)
736 AC_CHECK_FUNCS(isfinite)
737 AC_CHECK_FUNCS(_isfinite)
738 AC_CHECK_FUNCS(fsync)
739 AC_CHECK_FUNCS(fileno)
740 AC_CHECK_FUNCS(copyfile)
742 # check for bool (must come late, since CFLAGS/includes might affect it)
743 AC_CHECK_TYPES([bool])
750 # Check integer sizes, set to zero if e.g. long long is not supported.
751 # (Note: this must come *after* type checks for the corresponding types!)
754 AC_CHECK_SIZEOF(long int)
755 AC_CHECK_SIZEOF(long long int)
756 AC_CHECK_SIZEOF(off_t)
757 AC_CHECK_SIZEOF(void*)
761 # Apple OS X is a bit strange/braindead in that it always reports itself as i386, both for
762 # 32 and 64 bit builds (even with the 64 bit kernel!).
764 # To get the SSE support right we check for the size of void * that we detected above...
765 case "${host_vendor}-${host_os}" in
767 if test $ac_cv_sizeof_voidp = 8; then
770 enable_x86_64_sse=no;
782 if test "$no_x" != "yes"; then
783 LIBS="$X_LIBS $LIBS $X_PRE_LIBS -lX11 $X_EXTRA_LIBS"
784 INCLUDES="$INCLUDES $X_CFLAGS"
785 AM_CONDITIONAL(USE_X11,true)
787 AM_CONDITIONAL(USE_X11,false)
790 # GNU Scientific Library or not
792 [AC_HELP_STRING([--with-gsl],[Link to the GNU scientific library, ]
793 [enables extra functions in analysis])],,with_gsl=no)
796 if test "$with_gsl" = "yes"; then
797 ac_save_LDFLAGS="$LDFLAGS"
798 AC_CHECK_HEADERS([gsl/gsl_version.h],[
799 # header found, check for libraries
800 AC_CHECK_LIB(gslcblas,main,[
801 LDFLAGS="$ac_save_LDFLAGS -lgslcblas"
802 # gslcblas library found, check main lib
803 AC_CHECK_LIB(gsl,main)])])
810 # Use OpenMM libraries
813 [ --with-openmm Use the OpenMM libraries to run on GPUs],,with_openmm=no)
815 if test "$with_openmm" = "yes"; then
818 CPPFLAGS="$CPPFLAGS -I$OPENMM_INSTALL_DIR/include"
819 INCLUDES="$INCLUDES -I$OPENMM_INSTALL_DIR/include"
820 LDFLAGS="$LDFLAGS -L$OPENMM_INSTALL_DIR/lib -lOpenMM"
821 #AC_CHECK_HEADERS([OpenMM.h],AC_CHECK_LIB(OpenMM,main))
822 #AC_CHECK_HEADERS([OpenMM.h],,AC_MSG_ERROR([Cannot find OpenMM.h file. Please set OPENMM_INSTALL_DIR.]))
823 AC_DEFINE([USE_OPENMM],,[Use OpenMM libraries to run on GPUs])
825 # AS_CASE([${host_cpu}-${host_os}-${host_vendor}],
826 # [i?86-linux*], [OPENMM_HOST=linux32],
827 # [x86_64-linux*], [OPENMM_HOST=linux64],
828 # [amd64-linux*], [OPENMM_HOST=linux64],
829 # [i?86-darwin*-apple], [OPENMM_HOST=apple],
831 # AC_SUBST([OPENMM_HOST])
834 AM_CONDITIONAL([USE_OPENMM],[test "$with_openmm" = "yes"])
838 [AC_HELP_STRING([--without-xml],[do not link to the xml2 library,]
839 [disallows the use of certain file formats])],,with_xml=yes)
842 # Check for libxml2, but it is optional, so dont stop
844 if test "$with_xml" = "yes"; then
845 ac_save_CPPFLAGS="$CPPFLAGS"
846 CPPFLAGS="$ac_save_CPPFLAGS -I/usr/include/libxml2"
847 AC_CHECK_HEADERS([libxml/parser.h],AC_CHECK_LIB(xml2,main))
848 if test "$ac_cv_lib_xml2_main" = "yes"; then
849 INCLUDES="$INCLUDES -I/usr/include/libxml2"
850 PKG_XML2="libxml-2.0"
852 if test "$enable_all_static" = "yes"; then
854 LDFLAGS="-static $LDFLAGS"
857 AC_MSG_CHECKING(for broken libxml2)
859 #include <libxml/parser.h>
864 AC_MSG_RESULT([no]),[AC_MSG_RESULT([yes])
865 AC_MSG_ERROR([Your libxml2 is broken for static linking, recompile it without threads or build gromacs without libxml])],[-lz])
871 CPPFLAGS="$ac_save_CPPFLAGS"
875 # And collect the f77 libs to the linker - on Solaris, f77 stuff must go first,
876 # and we need -L/usr/ucblib to find libucb... (stupid OS)
877 # On e.g. ibm the mass libraries must come before -lm...
878 case "${host_cpu}-${host_os}" in
881 LDFLAGS="$LDFLAGS -L/usr/ucblib"
883 *) LIBS="$LIBS $FLIBS" ;;
887 # add the Accelerate framework if enabled above.
888 # LDFLAGS might have been set in the CPU optimization, so we cant assign it directly before that.
889 LDFLAGS="$LDFLAGS $extra_LDFLAGS"
897 # Checks for typedefs, structures, and compiler characteristics.
903 # AC_TYPE_UID_T is broken on Mac OS X, so use generic tests instead
904 AC_CHECK_TYPES([uid_t],[],[AC_DEFINE(uid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
905 AC_CHECK_TYPES([gid_t],[],[AC_DEFINE(gid_t, int, [Define to `int' if <sys/types.h> doesn't define.])],[[#include <sys/types.h>]])
907 AC_CHECK_TYPES([sig_atomic_t],[],[AC_DEFINE(sig_atomic_t, int, [Define to `int' (and hope it's atomic) if <signal.h> doesn't define it.])],[[#include <signal.h>]])
912 # Test stuff for ia32 and x86_64 assembly, and add objects/libraries.
913 if test "$enable_ia32_sse" = "yes" -o "$enable_x86_64_sse" = "yes"; then
914 AC_MSG_CHECKING([whether your compiler can handle assembly files (*.s)])
916 # Use 64-bit registers (rsp/rbp) on x86_64
918 if test "$enable_x86_64_sse" = "yes"; then
919 cat > conftestasm.s << EOF
925 cat > conftestasm.s << EOF
931 if AC_TRY_COMMAND($CC $CFLAGS -c conftestasm.s); then
932 if test -f conftestasm.o; then
936 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
940 AC_MSG_ERROR([Upgrade your compiler (or disable assembly loops).])
943 # ok, cc understands assembly.
945 # If we are using double precision we need SSE2
946 if test "$enable_float" = "no"; then
948 if test "$enable_ia32_sse" = "yes"; then
949 AC_MSG_CHECKING([whether as fully supports ia32 SSE2])
950 cat > conftest.s << EOF
953 movapd 32(%esi,%edx,8),%xmm4
957 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
961 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
963 AC_DEFINE([GMX_IA32_SSE2],,[Double-precision SSE2 instructions on ia32])
965 # test SSE2 on X86_64:
966 if test "$enable_x86_64_sse" = "yes"; then
967 AC_MSG_CHECKING([whether as fully supports X86_64 SSE2])
968 cat > conftest.s << EOF
971 movapd 32(%rsi,%rdx,8),%xmm4
975 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
979 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
981 AC_DEFINE([GMX_X86_64_SSE2],,[Double-precision SSE2 instructions on X86_64])
984 # end of double precision testing, now do single.
985 if test "$enable_ia32_sse" = "yes"; then
986 AC_MSG_CHECKING([whether as fully supports ia32 SSE])
987 cat > conftest.s << EOF
990 movaps 32(%esi,%edx,8),%xmm4
994 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
998 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1000 AC_DEFINE([GMX_IA32_SSE],,[Single-precision SSE instructions on ia32])
1002 # test SSE2 on X86_64:
1003 if test "$enable_x86_64_sse" = "yes"; then
1004 AC_MSG_CHECKING([whether as fully supports X86_64 SSE instructions])
1005 cat > conftest.s << EOF
1008 movaps 32(%rsi,%rdx,8),%xmm4
1012 if AC_TRY_COMMAND($CC $CFLAGS -c conftest.s); then
1013 AC_MSG_RESULT([yes])
1016 AC_MSG_ERROR([Upgrade to a more recent binutils (or disable assembly loops).])
1018 AC_DEFINE([GMX_X86_64_SSE],,[Single-precision SSE instructions on X86_64])
1024 # Test stuff for ia64 assembly
1026 # Nothing to test right now.
1032 # Test altivec support.
1034 if test "$enable_ppc_altivec" = "yes"; then
1035 if test "$enable_float" = "no"; then
1036 AC_MSG_WARN([PowerPC Altivec loops can only be used in single precision - disabling])
1037 enable_ppc_altivec=no
1039 # On FSF (vanilla) GCC we must include altivec.h, and on apple we
1040 # should NOT do it after using -faltivec. Go figure...
1041 case "${host_os}" in
1043 # do nothing on Apple systems
1046 AC_CHECK_HEADERS([altivec.h])
1050 AC_MSG_CHECKING([whether the compiler supports altivec extensions])
1056 AC_MSG_RESULT([yes])
1057 AC_DEFINE([GMX_PPC_ALTIVEC],,[Use PowerPC Altivec inner loops])],[
1059 AC_MSG_WARN([no altivec support found - On recent PowerPC CPUs]
1060 [you can get a huge performance gain by using an altivec-enabled compiler.]
1061 [On OS X, you need GCC>=3.3, or the IBM compilers. If you are using standard]
1062 [GCC, you need at least version 4.0])
1063 enable_ppc_altivec=no])
1067 if test "$enable_ia64_asm" = "yes"; then
1068 AC_DEFINE(GMX_IA64_ASM,,[Use ia64 assembly tuned for Itanium2])
1069 AC_DEFINE(DISABLE_WATER_NLIST,,[Turn off all water neighborlist optimization])
1070 AC_DEFINE(DISABLE_WATERWATER_NLIST,,[Turn off water-water neighborlist optimization only])
1073 if test "$enable_bluegene" = "yes"; then
1074 AC_DEFINE(GMX_BLUEGENE,,[Use assembly intrinsics kernels for BlueGene])
1078 # Add the appropriate assembly loops
1080 AM_CONDITIONAL([GMX_IA32_SSE],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "yes"])
1081 AM_CONDITIONAL([GMX_IA32_SSE2],[test "$enable_ia32_sse" = "yes" -a "$enable_float" = "no"])
1082 AM_CONDITIONAL([GMX_X86_64_SSE],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "yes"])
1083 AM_CONDITIONAL([GMX_X86_64_SSE2],[test "$enable_x86_64_sse" = "yes" -a "$enable_float" = "no"])
1084 AM_CONDITIONAL([GMX_FORTRAN],[test "$enable_fortran" = "yes"])
1085 AM_CONDITIONAL([GMX_PPC_ALTIVEC],[test "$enable_ppc_altivec" = "yes" -a "$enable_float" = "yes"])
1086 AM_CONDITIONAL([GMX_IA64_ASM],[test "$enable_ia64_asm" = "yes"])
1087 AM_CONDITIONAL([GMX_BLUEGENE],[test "$enable_bluegene" = "yes"])
1088 AM_CONDITIONAL([GMX_POWER6],[test "$enable_power6" = "yes"])
1092 # Check integer endian
1094 AC_C_BIGENDIAN([AC_DEFINE([GMX_INTEGER_BIG_ENDIAN],,[Integer byte order is big endian.])],[],[
1095 AC_MSG_ERROR([Cannot determine endian in compiled output])])
1096 # Little endian implied if GMX_INTEGER_BIG_ENDIAN not defined in source.
1100 case "${host_cpu}" in
1102 # Check if inline assembly works
1103 AC_MSG_CHECKING(if the compiler supports gcc inline assembly)
1104 AC_TRY_LINK([],[float f;int i; asm("fld %1\nfistpl %0\n" : "=m" (*&i) : "f" (f));],[AC_MSG_RESULT(yes)
1105 AC_DEFINE(GMX_X86_GCC_INLINE_ASM,,[Enable x86 gcc inline assembly])],[AC_MSG_RESULT(no)])
1106 # Check for MSVC inline assembly
1107 AC_MSG_CHECKING(if the compiler supports MSVC inline assembly)
1108 AC_TRY_LINK([],[float f;int i; _asm { fld f } ; _asm { fistpl i };],[AC_MSG_RESULT(yes)
1109 AC_DEFINE(GMX_X86_MSVC_INLINE_ASM,,[Enable x86 MSVC inline assembly])],[AC_MSG_RESULT(no)])
1118 if test "$with_dlopen" = "yes"; then
1119 AC_MSG_CHECKING(if dlopen supported)
1121 #LDFLAGS="$lt_cv_dlopen_libs $LDFLAGS" #can't make the macro, which is getting lt_cv_dlopen_libs, to work
1122 LDFLAGS_RET=$LDFLAGS
1123 if test "$enable_all_static" = "yes"; then #make sure we test also whether it works static
1124 LDFLAGS="$LDFLAGS -static"
1126 CFLAGS="-I$srcdir/include -DGMX_DLOPEN $CFLAGS"
1127 AC_TRY_LINK([#include "$srcdir/src/gmxlib/vmddlopen.c"],,[AC_MSG_RESULT([yes])\
1128 AC_DEFINE(GMX_DLOPEN,,[Compile with dlopen])],AC_MSG_RESULT([no]))
1130 LDFLAGS=$LDFLAGS_RET
1136 ########################################################################
1137 # Final output stage
1138 ########################################################################
1142 AC_SUBST(INCLUDES) # should be automatic, but doesnt seem to be?
1144 # To tell libraries apart, we use four versions of the name. For instance, libgmx:
1145 # libgmx single prec, no mpi.
1146 # libgmx_d double prec, no mpi.
1147 # libgmx_mpi single prec, mpi.
1148 # libgmx_mpi_d double prec, mpi.
1149 # However, the non-suffixed names are linked to the _mpi and/or _d suffixed
1150 # ones upon installation if that is the only version available.
1152 if test "$enable_mpi" = "yes"; then
1155 if test "$enable_float" = "no"; then
1156 LIBSUFFIX="${LIBSUFFIX}_d"
1160 # Unless the user has explicitly requested a prefix/suffix/transform, we
1161 # use _d on double precision files. Don't add anything for mpi, but at the
1162 # end we tell the user it is possible and smart to do in some cases!
1163 if test "$program_transform_name" = "s,x,x,"; then
1164 name_transform_provided=no;
1165 if test "$enable_float" = "no"; then
1166 program_transform_name="s,\$\$,_d,"
1169 name_transform_provided=yes;
1173 # Use a variable for RPM - this way it can be
1174 # overridden with make RPM=rpm3 rpm
1178 if test "$enable_fahcore" = "yes"; then
1179 CPPFLAGS="$CPPFLAGS -I\$(top_srcdir)/../corewrap -include swindirect.h -DFULLINDIRECT -DUSE_FAH_XDR"
1180 if test "$enable_mpi" = "yes"; then
1181 CFLAGS="$CFLAGS -DMPI"
1184 AM_CONDITIONAL([GMX_FAHCORE],[test "$enable_fahcore" = "yes"])
1187 if test "$enable_all_static" = "yes"; then
1188 LDFLAGS="$LDFLAGS -all-static"
1191 # we have asm source, so this is necessary for automake 1.6
1198 AC_CONFIG_FILES([ Makefile ])
1199 AC_CONFIG_FILES([ src/Makefile ])
1200 AC_CONFIG_FILES([ src/gmxlib/Makefile ])
1201 AC_CONFIG_FILES([ src/gmxlib/libgmx${LIBSUFFIX}.pc:src/gmxlib/libgmx.pc.in ])
1202 AC_CONFIG_FILES([ src/gmxlib/gmx_blas/Makefile ])
1203 AC_CONFIG_FILES([ src/gmxlib/gmx_lapack/Makefile ])
1204 AC_CONFIG_FILES([ src/gmxlib/selection/Makefile ])
1205 AC_CONFIG_FILES([ src/gmxlib/statistics/Makefile ])
1206 AC_CONFIG_FILES([ src/gmxlib/trajana/Makefile ])
1207 AC_CONFIG_FILES([ src/gmxlib/thread_mpi/Makefile ])
1208 AC_CONFIG_FILES([ src/gmxlib/nonbonded/Makefile ])
1209 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_c/Makefile ])
1210 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse/Makefile ])
1211 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia32_sse2/Makefile ])
1212 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse/Makefile ])
1213 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_x86_64_sse2/Makefile ])
1214 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ppc_altivec/Makefile ])
1215 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_single/Makefile ])
1216 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_ia64_double/Makefile ])
1217 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_bluegene/Makefile ])
1218 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_power6/Makefile ])
1219 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_single/Makefile ])
1220 AC_CONFIG_FILES([ src/gmxlib/nonbonded/nb_kernel_f77_double/Makefile ])
1221 AC_CONFIG_FILES([ include/Makefile ])
1222 AC_CONFIG_FILES([ include/types/Makefile ])
1223 AC_CONFIG_FILES([ include/thread_mpi/Makefile ])
1224 AC_CONFIG_FILES([ include/thread_mpi/atomic/Makefile ])
1225 AC_CONFIG_FILES([ src/mdlib/Makefile ])
1226 AC_CONFIG_FILES([ src/mdlib/libmd${LIBSUFFIX}.pc:src/mdlib/libmd.pc.in ])
1227 AC_CONFIG_FILES([ src/kernel/Makefile ])
1228 AC_CONFIG_FILES([ src/kernel/libgmxpreprocess${LIBSUFFIX}.pc:src/kernel/libgmxpreprocess.pc.in ])
1229 AC_CONFIG_FILES([ src/tools/Makefile ])
1230 AC_CONFIG_FILES([ src/tools/libgmxana${LIBSUFFIX}.pc:src/tools/libgmxana.pc.in ])
1231 AC_CONFIG_FILES([ src/ngmx/Makefile ])
1232 AC_CONFIG_FILES([ src/contrib/Makefile ])
1233 AC_CONFIG_FILES([ scripts/Makefile ])
1234 AC_CONFIG_FILES([ admin/Makefile ])
1235 AC_CONFIG_FILES([ share/Makefile ])
1236 AC_CONFIG_FILES([ share/tutor/Makefile ])
1237 AC_CONFIG_FILES([ share/tutor/gmxdemo/Makefile ])
1238 AC_CONFIG_FILES([ share/tutor/nmr1/Makefile ])
1239 AC_CONFIG_FILES([ share/tutor/nmr2/Makefile ])
1240 AC_CONFIG_FILES([ share/tutor/water/Makefile ])
1241 AC_CONFIG_FILES([ share/tutor/mixed/Makefile ])
1242 AC_CONFIG_FILES([ share/tutor/methanol/Makefile ])
1243 AC_CONFIG_FILES([ share/tutor/speptide/Makefile ])
1244 AC_CONFIG_FILES([ share/template/Makefile ])
1245 AC_CONFIG_FILES([ share/top/Makefile ])
1246 AC_CONFIG_FILES([ share/top/gmx.ff/Makefile ])
1247 AC_CONFIG_FILES([ share/top/gmx2.ff/Makefile ])
1248 AC_CONFIG_FILES([ share/top/encadv.ff/Makefile ])
1249 AC_CONFIG_FILES([ share/top/encads.ff/Makefile ])
1250 AC_CONFIG_FILES([ share/top/oplsaa.ff/Makefile ])
1251 AC_CONFIG_FILES([ share/top/gromos43a1.ff/Makefile ])
1252 AC_CONFIG_FILES([ share/top/gromos43a2.ff/Makefile ])
1253 AC_CONFIG_FILES([ share/top/gromos45a3.ff/Makefile ])
1254 AC_CONFIG_FILES([ share/top/gromos53a5.ff/Makefile ])
1255 AC_CONFIG_FILES([ share/top/gromos53a6.ff/Makefile ])
1256 AC_CONFIG_FILES([ share/top/charmm27.ff/Makefile ])
1257 AC_CONFIG_FILES([ share/html/Makefile ])
1258 AC_CONFIG_FILES([ share/html/images/Makefile ])
1259 AC_CONFIG_FILES([ share/html/online/Makefile ])
1260 AC_CONFIG_FILES([ man/Makefile man/man1/Makefile man/man7/Makefile ])
1261 AC_CONFIG_FILES([ Doxyfile ])
1270 #########################################################
1271 # Echo some important info, to avoid stupid mistakes
1274 if test "$enable_float" = "no" -a "$name_transform_provided" = "no"; then
1276 echo "* You are compiling a double precision version of Gromacs -"
1277 echo " program names will be suffixed with _d to avoid overwriting single"
1278 echo " precision files. You can override it with --program-suffix"
1281 if test "$name_transform_provided" = "no" -a "$enable_mpi" = "yes"; then
1283 echo "* Seems you are compiling with MPI support. You can install the MPI-"
1284 echo " enabled programs with suffixed names to have both MPI and non-MPI"
1285 echo " versions. This is useful e.g. on supercomputers where you usually"
1286 echo " cannot run MPI-linked programs on the login node."
1287 echo " Set a suffix with e.g. --program-suffix=_mpi (or _mpi_d for double)."
1288 echo " You only need MPI for mdrun, so if you already have non-MPI stuff"
1289 echo " installed you can issue make mdrun; make install-mdrun."
1292 if test "$enable_shared" = "no"; then
1294 echo "* On most platforms you can save 10X space with dynamic libraries, although"
1295 echo " the binaries might be less portable. Why not try --enable-shared ?"
1299 if test "$tmpi_atomics" = "no"; then
1301 echo "* This compiler+CPU combination doesn't have working atomic operations."
1302 echo " Thread support will be unbearably slow: the default number of threads"
1303 echo " is set to 1."
1304 echo " Atomics should work on all but the most obscure CPU+compiler"
1305 echo " combinations; if your system is not obscure (like, for example, x86"
1306 echo " with gcc) please contact the developers."