forked from gromacs/gromacs
-
Notifications
You must be signed in to change notification settings - Fork 0
/
CMakeLists.txt
1059 lines (908 loc) · 43.3 KB
/
CMakeLists.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
#
# This file is part of the GROMACS molecular simulation package.
#
# Copyright 2009- The GROMACS Authors
# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
#
# GROMACS is free software; you can redistribute it and/or
# modify it under the terms of the GNU Lesser General Public License
# as published by the Free Software Foundation; either version 2.1
# of the License, or (at your option) any later version.
#
# GROMACS is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
# Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with GROMACS; if not, see
# https://www.gnu.org/licenses, or write to the Free Software Foundation,
# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# If you want to redistribute modifications to GROMACS, please
# consider that scientific software is very special. Version
# control is crucial - bugs must be traceable. We will be happy to
# consider code for inclusion in the official distribution, but
# derived work must not be called official GROMACS. Details are found
# in the README & COPYING files - if they are missing, get the
# official version at https://www.gromacs.org.
#
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out https://www.gromacs.org.
cmake_minimum_required(VERSION 3.18.4)
cmake_policy(SET CMP0022 NEW)
cmake_policy(SET CMP0048 NEW) # As of CMake 3.22, default is still "OLD"
cmake_policy(SET CMP0068 NEW) # From CMake 3.9
cmake_policy(SET CMP0074 NEW) # From CMake 3.12
if(POLICY CMP0131) # From CMake 3.24
cmake_policy(SET CMP0131 NEW)
endif()
if(POLICY CMP0135) # From CMake 3.24
# We don't care about DOWNLOAD_EXTRACT_TIMESTAMP; prefer the new behavior
cmake_policy(SET CMP0135 NEW)
endif()
# CMake modules/macros are in a subdirectory to keep this file cleaner
# This needs to be set before project() in order to pick up toolchain files
list(APPEND CMAKE_MODULE_PATH
${CMAKE_CURRENT_SOURCE_DIR}/cmake
${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform
)
if(APPLE)
if(CMAKE_OSX_DEPLOYMENT_TARGET)
# Providing a default value >=10.14 helps to find modern C++ compatibility,
# such as by defaulting to the Clang libc++ instead of libstdc++.
if(CMAKE_OSX_DEPLOYMENT_TARGET VERSION_LESS "10.14")
if((NOT DEFINED _gmx_osx_deployment_target_checked)
OR NOT (_gmx_osx_deployment_target_checked VERSION_EQUAL CMAKE_OSX_DEPLOYMENT_TARGET))
message(WARNING "CMAKE_OSX_DEPLOYMENT_TARGET less than 10.14 may have compatibility problems.")
endif()
endif()
set(_gmx_osx_deployment_target_checked ${CMAKE_OSX_DEPLOYMENT_TARGET} CACHE STRING
"Last seen CMAKE_OSX_DEPLOYMENT_TARGET, if previously set." FORCE)
endif()
if(CMAKE_OSX_ARCHITECTURES)
string(FIND ${CMAKE_OSX_ARCHITECTURES} i386 _substring_index)
if(_substring_index GREATER_EQUAL 0)
message(FATAL_ERROR "CMAKE_OSX_ARCHITECTURES includes i386, but GROMACS requires 64-bit architecture.")
endif()
endif()
endif()
# The GROMACS convention is that these are the version number of the next
# release that is going to be made from this branch.
project(Gromacs VERSION 2025.0)
if(NOT CMAKE_CXX_STANDARD)
set(CMAKE_CXX_STANDARD 17)
endif()
if(CMAKE_CXX_STANDARD LESS 17)
message(FATAL_ERROR "C++17 or newer is required")
endif()
set(CMAKE_CXX_STANDARD_REQUIRED ON)
set(CMAKE_CXX_EXTENSIONS OFF)
include(gmxManageCcache)
set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
include(gmxTestIntelLLVM)
# Run through a number of tests for buggy compilers and other issues
include(gmxTestCompilerProblems)
gmx_test_compiler_problems()
find_package(LibStdCpp)
# Python is first referenced in gmxVersionInfo, so we perform the search early
# to find a suitable installation for all components.
include(gmxPythonDiscovery)
# Set up common version variables, as well as general information about
# the build tree (whether the build is from a source package or from a git
# repository). Also declares a few functions that will be used for generating
# version info files later.
include(gmxBuildTreeInfo)
include(gmxVersionInfo)
if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
endif()
if("${CMAKE_INSTALL_PREFIX}" STREQUAL "${CMAKE_BINARY_DIR}")
message(FATAL_ERROR "GROMACS cannot be installed into the build tree, choose a different location for CMAKE_INSTALL_PREFIX")
endif()
include(gmxBuildTypeReference)
include(gmxBuildTypeProfile)
include(gmxBuildTypeTSAN)
include(gmxBuildTypeASAN)
include(gmxBuildTypeMSAN)
include(gmxBuildTypeUBSAN)
include(gmxBuildTypeReleaseWithAssert)
set(valid_build_types "Debug" "Release" "MinSizeRel" "RelWithDebInfo" "Reference" "RelWithAssert" "Profile" "TSAN" "ASAN" "MSAN" "UBSAN")
if(NOT CMAKE_BUILD_TYPE)
set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: ${valid_build_types}." FORCE)
# Set the possible values of build type for cmake-gui
set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS ${valid_build_types})
endif()
if(NOT "${CMAKE_BUILD_TYPE}" IN_LIST valid_build_types)
message(FATAL_ERROR "Unsupported value of -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}. "
"Only ${valid_build_types} are allowed (case-sensitive)")
endif()
if(CMAKE_CONFIGURATION_TYPES)
# Add appropriate GROMACS-specific build types for the Visual
# Studio generator (Debug, Release, MinSizeRel and RelWithDebInfo
# are already present by default).
list(APPEND CMAKE_CONFIGURATION_TYPES "RelWithAssert" "Reference")
list(REMOVE_DUPLICATES CMAKE_CONFIGURATION_TYPES)
set(CMAKE_CONFIGURATION_TYPES "${CMAKE_CONFIGURATION_TYPES}" CACHE STRING
"List of configuration types"
FORCE)
endif()
set(build_types_with_explicit_flags RELEASE DEBUG RELWITHDEBINFO RELWITHASSERT MINSIZEREL PROFILE)
set_property(GLOBAL PROPERTY FIND_LIBRARY_USE_LIB64_PATHS ON)
include(gmxCTestUtilities)
gmx_ctest_init()
include(gmxCPackUtilities)
gmx_cpack_init()
# Variables that accumulate stuff influencing the installed headers
set(INSTALLED_HEADER_INCLUDE_DIRS "")
set(INSTALLED_HEADER_DEFINITIONS "")
########################################################################
# Global non-cache variables for implementing the build system
########################################################################
# These variables collect libraries that GROMACS requires for
# linking. They should be appended to with list(APPEND ${name}
# new-library) calls. They are:
# - Libraries that are required for libgromacs (only)
set(GMX_EXTRA_LIBRARIES "")
# - Libraries that are required for all code in the repository
set(GMX_COMMON_LIBRARIES "")
# - Libraries that all code linked against libgromacs needs
# (i.e., something that is exposed in installed headers).
set(GMX_PUBLIC_LIBRARIES "")
########################################################################
# Check and warn if cache generated on a different host is being reused
########################################################################
if(CMAKE_HOST_UNIX)
execute_process(COMMAND hostname
OUTPUT_VARIABLE TMP_HOSTNAME
OUTPUT_STRIP_TRAILING_WHITESPACE)
# Only check for host name if not running in a CI environment, as the cache might
# be reused there between different machines in different stages
if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}"
AND NOT DEFINED ENV{CI_JOB_ID})
message(WARNING "
The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
is being reused! This could lead to inconsistencies; therefore, it is
recommended to regenerate the cache!")
endif()
set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
"Hostname of the machine where the cache was generated.")
endif()
########################################################################
# Detect architecture before setting options so we can alter defaults
########################################################################
# Detect the architecture the compiler is targetting, detect
# SIMD instructions possibilities on that hardware, suggest SIMD instruction set
# to use if none is specified, and populate the cache option for CPU
# SIMD.
include(gmxDetectTargetArchitecture)
gmx_detect_target_architecture()
########################################################################
# User input options #
########################################################################
include(gmxOptionUtilities)
set(CMAKE_PREFIX_PATH "${CMAKE_PREFIX_PATH}" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
option(GMX_MIMIC "Enable MiMiC QM/MM interface (CPMD is required)" OFF)
option(GMX_CP2K "Enable CP2K QM/MM interface (CP2K 8.1 or later is required)" OFF)
# We need to enable Fortran, because CP2K will be linked
if(GMX_CP2K)
enable_language(Fortran)
endif()
option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
mark_as_advanced(GMX_FAHCORE)
option(GMX_COOL_QUOTES "Enable GROMACS cool quotes" ON)
mark_as_advanced(GMX_COOL_QUOTES)
gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
option(GMX_INSTALL_LEGACY_API "Install legacy headers" OFF)
gmx_option_multichoice(
GMX_GPU
"Framework for GPU acceleration"
OFF
OFF CUDA OpenCL SYCL HIP)
if(GMX_GPU STREQUAL SYCL)
gmx_option_multichoice(
GMX_SYCL
"SYCL implementation to use for GPU acceleration"
AUTO
DPCPP ACPP AUTO)
if (GMX_SYCL STREQUAL "AUTO")
if(GMX_SYCL_HIPSYCL) # Check legacy flag
message(WARNING "GMX_SYCL_HIPSYCL option is deprecated; please use -DGMX_SYCL=ACPP")
set(GMX_SYCL "ACPP")
else()
# Check direct compiler support (DPC++)
include(CheckCXXCompilerFlag)
check_cxx_compiler_flag("-fsycl" HAVE_SYCL_DPCPP)
if(HAVE_SYCL_DPCPP)
set(GMX_SYCL "DPCPP")
if (NOT "${GMX_REPORTED_SYCL_BACKEND}" STREQUAL ${GMX_SYCL})
message(STATUS "GROMACS SYCL backend: Setting GMX_SYCL=DPCPP (Intel oneAPI DPC++)")
endif()
else()
set(GMX_SYCL "ACPP")
if (NOT "${GMX_REPORTED_SYCL_BACKEND}" STREQUAL ${GMX_SYCL})
message(STATUS "GROMACS SYCL backend: Setting GMX_SYCL=ACPP (AdaptiveCpp/hipSYCL)")
endif()
endif()
set(GMX_REPORTED_SYCL_BACKEND ${GMX_SYCL} CACHE INTERNAL "The most recent SYCL backend reported via CMake status message")
endif ()
endif ()
endif()
gmx_option_multichoice(
GMX_SIMD
"SIMD instruction set for CPU kernels and compiler optimization"
"AUTO"
AUTO None SSE2 SSE4.1 AVX_128_FMA AVX_256 AVX2_256 AVX2_128 AVX_512 AVX_512_KNL ARM_NEON_ASIMD ARM_SVE IBM_VSX Reference)
if (GMX_INTEL_LLVM)
set(GMX_FFT_LIBRARY_DEFAULT "mkl")
else()
set(GMX_FFT_LIBRARY_DEFAULT "fftw3")
endif()
gmx_option_multichoice(
GMX_FFT_LIBRARY
"FFT library"
"${GMX_FFT_LIBRARY_DEFAULT}"
fftw3 mkl "fftpack[built-in]")
gmx_dependent_option(
GMX_BUILD_OWN_FFTW
"Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
OFF
"GMX_FFT_LIBRARY STREQUAL FFTW3")
gmx_dependent_option(
GMX_DISABLE_FFTW_MEASURE
"Do not optimize FFTW setups (not needed with SSE)"
OFF
"GMX_FFT_LIBRARY STREQUAL FFTW3")
mark_as_advanced(GMX_BUILD_OWN_FFTW)
mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
gmx_dependent_option(
GMX_USE_HEFFTE
"Use HeFFTe for distributed FFT support. Used with CUDA backend"
OFF
"GMX_GPU STREQUAL CUDA OR GMX_GPU STREQUAL HIP OR GMX_GPU STREQUAL SYCL;GMX_MPI")
gmx_dependent_option(
GMX_USE_CUFFTMP
"Use cuFFTMp for distributed FFT support. Used with CUDA backend"
OFF
"GMX_GPU STREQUAL CUDA;GMX_MPI")
# Here the default GPU FFT library is set up depending
# on the build configuration. Other choices are
# available, these are just the defaults.
#
# =================+======================================
# Configuration | Default GPU FFT library
# =================+======================================
# CUDA | cuFFT
# OpenCL | VkFFT or clFFT according to toolchain
# SYCL via hipSYCL | VkFFT
# SYCL via DPCPP | MKL
# HIP | VkFFT or rocFFT
# =================+======================================
if (GMX_GPU)
if (GMX_GPU STREQUAL CUDA)
set(GMX_GPU_FFT_LIBRARY_DEFAULT "cuFFT")
elseif(GMX_GPU STREQUAL HIP)
set(GMX_GPU_FFT_LIBRARY_DEFAULT "VkFFT")
elseif(GMX_GPU STREQUAL OPENCL)
if (APPLE OR MSVC)
set(GMX_GPU_FFT_LIBRARY_DEFAULT "VkFFT")
else()
set(GMX_GPU_FFT_LIBRARY_DEFAULT "clFFT")
endif()
elseif(GMX_GPU STREQUAL SYCL)
if(GMX_SYCL STREQUAL ACPP)
set(GMX_GPU_FFT_LIBRARY_DEFAULT "VkFFT")
else()
set(GMX_GPU_FFT_LIBRARY_DEFAULT "MKL")
endif()
endif()
gmx_option_multichoice(
GMX_GPU_FFT_LIBRARY
"GPU FFT library"
"${GMX_GPU_FFT_LIBRARY_DEFAULT}"
cuFFT clFFT VkFFT MKL oneMKL rocFFT BBFFT none)
# The validity of chosen option is later verified by the selected backend
foreach (_gpu_fft_library cuFFT clFFT VkFFT MKL oneMKL rocFFT BBFFT)
string(TOUPPER "${_gpu_fft_library}" _gpu_fft_library_upper)
if (GMX_GPU_FFT_LIBRARY STREQUAL ${_gpu_fft_library_upper})
if (NOT GMX_GPU_FFT_QUIET_AFTER_FIRST_RUN)
message(STATUS "Selected GPU FFT library - ${_gpu_fft_library}")
endif()
set(GMX_GPU_FFT_QUIET_AFTER_FIRST_RUN TRUE CACHE INTERNAL "Be quiet during future runs of cmake")
set(_value TRUE)
else()
set(_value FALSE)
endif()
set("GMX_GPU_FFT_${_gpu_fft_library_upper}" "${_value}" CACHE INTERNAL "Use ${_gpu_fft_library} library for FFTs on GPUs")
endforeach()
endif()
gmx_dependent_option(GMX_NVSHMEM "Build a parallel NVSHMEM multi-GPU code of GROMACS" OFF "GMX_GPU STREQUAL CUDA;GMX_MPI")
if (GMX_NVSHMEM)
if (NVSHMEM_ROOT)
set(GMX_NVSHMEM_HOME ${NVSHMEM_ROOT} CACHE PATH "path to NVSHMEM")
elseif (DEFINED ENV{NVHPC_ROOT})
set(GMX_NVSHMEM_HOME "$ENV{NVHPC_ROOT}/comm_libs/nvshmem" CACHE PATH "path to NVSHMEM")
else()
message(FATAL_ERROR "NVSHMEM_ROOT path must be defined if GMX_NVSHMEM is set")
endif()
endif()
gmx_dependent_cache_variable(GMX_SIMD_REF_FLOAT_WIDTH "Reference SIMD single precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
gmx_dependent_cache_variable(GMX_SIMD_REF_DOUBLE_WIDTH "Reference SIMD double precision width" STRING "4" "GMX_SIMD STREQUAL REFERENCE")
# This should be moved to a separate NBNXN cmake module when that code is cleaned up and modularized
option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
mark_as_advanced(GMX_BROKEN_CALLOC)
option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
option(GMX_BUILD_FOR_COVERAGE
"Tune build for better code coverage metrics (e.g., disable asserts)"
OFF)
mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
option(GMX_DEVELOPER_BUILD
"Enable Developer convenience features: always build unit-tests, manual also in PDF, enable warnings, and export compile commands"
OFF)
mark_as_advanced(GMX_DEVELOPER_BUILD)
if(GMX_DEVELOPER_BUILD)
set(CMAKE_EXPORT_COMPILE_COMMANDS ON)
mark_as_advanced(CMAKE_EXPORT_COMPILE_COMMANDS)
endif()
gmx_set_boolean(GMX_COMPILER_WARNINGS_DEFAULT "NOT SOURCE_IS_SOURCE_DISTRIBUTION")
option(GMX_COMPILER_WARNINGS
"Enable a default set of compiler warnings"
${GMX_COMPILER_WARNINGS_DEFAULT})
mark_as_advanced(GMX_COMPILER_WARNINGS)
# Always turn on compiler warnings with a developer build.
gmx_add_cache_dependency(GMX_COMPILER_WARNINGS BOOL "NOT GMX_DEVELOPER_BUILD" ON)
option(GMX_BUILD_SHARED_EXE
"Build executables as shared binaries. If not set, this disables rpath and dynamic linker flags in an attempt to build a static binary, but this may require setting up the toolchain properly and making appropriate libraries available."
ON)
mark_as_advanced(GMX_BUILD_SHARED_EXE)
option(GMX_PHYSICAL_VALIDATION
"Include physical validation tests in ctest environment. These can then be called using 'make check-phys' or
'make check-all'. Warning: Running the physical validation tests takes significantly more time than other tests!"
OFF)
mark_as_advanced(GMX_PHYSICAL_VALIDATION)
######################################################################
# Detect OpenMP support
######################################################################
# The OpenMP detection _must_ come before tests for other CFLAGS.
include(gmxManageOpenMP)
######################################################################
# Compiler tests
# These need to be done early (before further tests).
#####################################################################
include(gmxCFlags)
gmx_c_flags()
# These variables should be used for CMake-style lists (ie. separated
# by semicolons) of additional compiler flags which are not generated
# in gmxCFlags nor are SIMD or MPI related.
#
# TODO These variables should be consolidated into
# EXTRA_COMPILER_FLAGS so that we we don't perpetrate bugs where
# things that work in C compilation (e.g. merging from old branches)
# might not also work for C++ compilation.
set(EXTRA_C_FLAGS "")
set(EXTRA_CXX_FLAGS "")
# Implement double-precision option. This is complicated because we
# need installed headers to use the precision mode of the build that
# produced the library, but cannot use config.h in that case. We also
# want such variables to always have a definition, because #if is more
# robust than #ifdef. So, we put this value on the compiler command
# line in all cases.
if(GMX_DOUBLE)
set(GMX_DOUBLE_VALUE 1)
else()
set(GMX_DOUBLE_VALUE 0)
endif()
add_definitions(-DGMX_DOUBLE=${GMX_DOUBLE_VALUE})
list(APPEND INSTALLED_HEADER_DEFINITIONS "-DGMX_DOUBLE=${GMX_DOUBLE_VALUE}")
option(GMX_IMD "Enable Interactive Molecular Dynamics (IMD) sessions, e.g. with VMD" ON)
if(GMX_IMD AND WIN32)
list(APPEND GMX_EXTRA_LIBRARIES "wsock32")
endif()
########################################################################
# Parse present/past contributors and project leaders from AUTHORS #
########################################################################
set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS AUTHORS)
file(READ "${CMAKE_SOURCE_DIR}/AUTHORS" AUTHORS)
string(REGEX REPLACE " <[^<]+>" "" AUTHORS_NO_EMAIL "${AUTHORS}")
string(REGEX MATCH "CURRENT CONTRIBUTORS\n=+\n(.*)\n\n+PREVIOUS CONTRIBUTORS\n=+\n(.*)\n\n+CURRENT PROJECT LEADERS\n=+\n(.*)\n\n+" MATCH "${AUTHORS_NO_EMAIL}")
set(GMX_CURRENT_CONTRIBUTORS ${CMAKE_MATCH_1})
set(GMX_PREVIOUS_CONTRIBUTORS ${CMAKE_MATCH_2})
set(GMX_CURRENT_PROJECT_LEADERS ${CMAKE_MATCH_3})
string(REGEX REPLACE "\n" ", " GMX_CURRENT_CONTRIBUTORS_STRING "${GMX_CURRENT_CONTRIBUTORS}")
string(REGEX REPLACE "\n" ", " GMX_PREVIOUS_CONTRIBUTORS_STRING "${GMX_PREVIOUS_CONTRIBUTORS}")
string(REGEX REPLACE "\n" ", " GMX_CURRENT_PROJECT_LEADERS_STRING "${GMX_CURRENT_PROJECT_LEADERS}")
string(REGEX REPLACE "([^\n]+)" " \"\\1\"," GMX_CURRENT_CONTRIBUTORS "${GMX_CURRENT_CONTRIBUTORS}")
string(REGEX REPLACE "([^\n]+)" " \"\\1\"," GMX_PREVIOUS_CONTRIBUTORS "${GMX_PREVIOUS_CONTRIBUTORS}")
string(REGEX REPLACE "([^\n]+)" " \"\\1\"," GMX_CURRENT_PROJECT_LEADERS "${GMX_CURRENT_PROJECT_LEADERS}")
########################################################################
# Basic system tests (standard libraries, headers, functions, types) #
########################################################################
include(CheckIncludeFiles)
include(CheckIncludeFileCXX)
check_include_files(unistd.h HAVE_UNISTD_H)
check_include_files(pwd.h HAVE_PWD_H)
check_include_files(dirent.h HAVE_DIRENT_H)
check_include_files(time.h HAVE_TIME_H)
check_include_files(sys/time.h HAVE_SYS_TIME_H)
check_include_files(io.h HAVE_IO_H)
check_include_files(sched.h HAVE_SCHED_H)
check_include_files(xmmintrin.h HAVE_XMMINTRIN_H)
include(CheckCXXSymbolExists)
check_cxx_symbol_exists(gettimeofday sys/time.h HAVE_GETTIMEOFDAY)
check_cxx_symbol_exists(sysconf unistd.h HAVE_SYSCONF)
check_cxx_symbol_exists(nice unistd.h HAVE_NICE)
check_cxx_symbol_exists(fsync unistd.h HAVE_FSYNC)
check_cxx_symbol_exists(_fileno stdio.h HAVE__FILENO)
check_cxx_symbol_exists(fileno stdio.h HAVE_FILENO)
check_cxx_symbol_exists(_commit io.h HAVE__COMMIT)
check_cxx_symbol_exists(sigaction signal.h HAVE_SIGACTION)
# We cannot check for the __builtins as symbols, but check if code compiles
check_cxx_source_compiles("int main(){ return __builtin_clz(1);}" HAVE_BUILTIN_CLZ)
check_cxx_source_compiles("int main(){ return __builtin_clzll(1);}" HAVE_BUILTIN_CLZLL)
if(MSVC)
check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned long i=1;_BitScanReverse(&r,i);return r;}" HAVE_BITSCANREVERSE)
check_cxx_source_compiles("#include <intrin.h>\n int main(){unsigned long r;unsigned __int64 i=1;_BitScanReverse64(&r,i);return r;}" HAVE_BITSCANREVERSE64)
elseif(CMAKE_CXX_COMPILER_ID MATCHES "XL")
check_cxx_source_compiles("int main(){ return __cntlz4(1);}" HAVE_CNTLZ4)
check_cxx_source_compiles("int main(){ return __cntlz8(1);}" HAVE_CNTLZ8)
endif()
include(CheckLibraryExists)
find_library(HAVE_LIBM m)
mark_as_advanced(HAVE_LIBM)
check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
check_library_exists(m feenableexcept "" HAVE_FEENABLEEXCEPT)
check_library_exists(m fedisableexcept "" HAVE_FEDISABLEEXCEPT)
include(TestSchedAffinity)
test_sched_affinity(HAVE_SCHED_AFFINITY)
# Aligned memory allocation. We need to check for both mm_malloc(),
# posix_memalign(), memalign(), and on windows also _aligned_malloc()
include(gmxTestMMMalloc)
gmx_test_mm_malloc(HAVE__MM_MALLOC)
check_cxx_symbol_exists(posix_memalign stdlib.h HAVE_POSIX_MEMALIGN)
check_cxx_symbol_exists(memalign stdlib.h HAVE_MEMALIGN)
if(MSVC)
# No need to waste time on this test on platforms where it will never be true
check_cxx_symbol_exists(_aligned_malloc stdlib.h HAVE__ALIGNED_MALLOC)
endif()
include(TestBigEndian)
test_big_endian(GMX_INTEGER_BIG_ENDIAN)
gmx_set_boolean(GMX_USE_NICE "HAVE_UNISTD_H AND HAVE_NICE")
########################################################################
#Process MPI settings
########################################################################
include(gmxManageMPI)
########################################################################
#Process MiMiC settings
########################################################################
include(gmxManageMimic)
########################################################################
#Process CP2K settings
########################################################################
include(gmxManageCP2K)
########################################################################
#Process NNPot settings
########################################################################
include(gmxManageNNPot)
########################################################################
#Process shared/static library settings
########################################################################
include(gmxManageSharedLibraries)
########################################################################
# Specify install locations
########################################################################
# Use GNUInstallDirs to set paths on multiarch systems.
include(GNUInstallDirs)
set(GMX_INSTALL_DATASUBDIR "gromacs" CACHE STRING "Subdirectory for GROMACS data under CMAKE_INSTALL_DATADIR")
mark_as_advanced(GMX_INSTALL_DATASUBDIR)
# Internal convenience so we do not have to join two path segments in the code
set(GMX_INSTALL_GMXDATADIR ${CMAKE_INSTALL_DATADIR}/${GMX_INSTALL_DATASUBDIR})
# If the nesting level wrt. the installation root is changed,
# gromacs-config.cmake.cmakein needs to be adapted.
set(GMX_INSTALL_CMAKEDIR ${CMAKE_INSTALL_DATAROOTDIR}/cmake)
# TODO: Make GMXRC adapt if this is changed
set(GMX_INSTALL_PKGCONFIGDIR ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
list(APPEND INSTALLED_HEADER_INCLUDE_DIRS ${CMAKE_INSTALL_INCLUDEDIR})
# Binary and library suffix options
include(gmxManageSuffixes)
########################################################################
# Find external packages #
########################################################################
option(GMX_HWLOC "Use hwloc portable hardware locality library" OFF)
if (GMX_HWLOC)
# Find quietly the second time.
if (HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN)
set(HWLOC_FIND_QUIETLY TRUE)
endif()
find_package(HWLOC 1.5)
if (HWLOC_FOUND)
if (HWLOC_LIBRARIES MATCHES ".a$")
set(_STATIC_HWLOC TRUE)
endif()
gmx_check_if_changed(HWLOC_FOUND_CHANGED HWLOC_FOUND)
if (_STATIC_HWLOC AND HWLOC_FOUND_CHANGED AND NOT GMX_HWLOC_FORCE)
message(STATUS "Static hwloc library found, will not attempt using it as it could lead to link-time errors. To use the detected library, manually set GMX_HWLOC=ON and you will likely have to pass appropriate linker flags too to satisfy the link-time dependencies of your hwloc library. Try \"pkg-config --libs --static hwloc\" for suggestions on what you will need.")
set(GMX_USE_HWLOC OFF)
else()
set(GMX_USE_HWLOC ON)
endif()
if (GMX_USE_HWLOC)
include_directories(SYSTEM ${HWLOC_INCLUDE_DIRS})
list(APPEND GMX_EXTRA_LIBRARIES ${HWLOC_LIBRARIES})
endif()
elseif(GMX_HWLOC_FORCE)
message(FATAL_ERROR "HWLOC package support required, but not found.")
endif()
if (HWLOC_FOUND AND HWLOC_VERSION VERSION_LESS "2")
message(STATUS "Support for hwloc versions 1.x is deprecated")
endif()
set(HWLOC_FIND_QUIETLY_AFTER_FIRST_RUN TRUE CACHE INTERNAL "Be quiet during future attempts to find HWLOC")
endif()
option(GMX_EXTERNAL_TINYXML2 "Use external TinyXML-2 instead of compiling the version bundled with GROMACS." OFF)
mark_as_advanced(GMX_EXTERNAL_TINYXML2)
if(GMX_EXTERNAL_TINYXML2)
# Find an external TinyXML-2 library.
find_package(TinyXML2 6.0.0)
set(HAVE_TINYXML2 ${TinyXML2_FOUND})
if(NOT HAVE_TINYXML2)
message(FATAL_ERROR "External TinyXML-2 could not be found, please adjust your search paths")
endif()
endif()
option(GMX_EXTRAE "Add support for tracing using EXTRAE" OFF)
mark_as_advanced(GMX_EXTRAE)
if (GMX_EXTRAE)
find_package(EXTRAE)
if(EXTRAE_FOUND)
include_directories(SYSTEM ${EXTRAE_INCLUDE_DIR})
set(HAVE_EXTRAE 1)
else()
message(FATAL_ERROR "EXTRAE library was not found. Please add the correct path to CMAKE_PREFIX_PATH")
endif()
endif()
include(ThreadMPI)
# Enable core threading facilities
tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/external/thread_mpi/include")
if(GMX_THREAD_MPI)
# enable MPI functions
tmpi_enable()
endif()
# If atomics are manually disabled a define is needed because atomics.h doesn't depend on config.h
if (TMPI_ATOMICS_DISABLED)
add_definitions(-DTMPI_ATOMICS_DISABLED)
endif()
include(gmxManageTNG)
include(gmxManageHDF5)
include(gmxManageLmfit)
include(gmxManageMuparser)
include(gmxManageColvars)
include(gmxManagePlumed)
##################################################
# Process SIMD instruction settings
##################################################
# This checks what flags to add in order to
# support the SIMD instructions we need, it sets
# correct defines for the SIMD instructions supported,
# and adds advanced options to control accuracy
# for SIMD math operations.
include(gmxManageSimd)
gmx_manage_simd()
# The earliest version of the CUDA toolkit that supports c++17 is 11.0
set(REQUIRED_CUDA_VERSION 11.0)
set(REQUIRED_CUDA_COMPUTE_CAPABILITY 3.5)
# We start supporting HIP from version 5.2
set(REQUIRED_HIP_VERSION 5.2)
if(GMX_GPU)
string(TOUPPER "${GMX_GPU}" _gmx_gpu_uppercase)
if(${_gmx_gpu_uppercase} STREQUAL "CUDA")
include(gmxManageCuda)
elseif(${_gmx_gpu_uppercase} STREQUAL "HIP")
include(gmxManageHip)
elseif(${_gmx_gpu_uppercase} STREQUAL "OPENCL")
message(STATUS "GPU support with OpenCL is deprecated. It is still fully supported (and "
"recommended for Apple GPUs). Please use CUDA for running on NVIDIA GPUs and "
"SYCL for running on Intel and AMD GPUs.")
include(gmxManageOpenCL)
elseif(${_gmx_gpu_uppercase} STREQUAL "SYCL")
include(gmxManageSycl)
endif()
if(NOT GMX_OPENMP)
message(WARNING "To use GPU acceleration efficiently, mdrun requires OpenMP multi-threading, which is currently not enabled.")
endif()
if (GMX_OPENCL_NB_CLUSTER_SIZE)
message(WARNING "GMX_OPENCL_NB_CLUSTER_SIZE is deprecated, use GMX_GPU_NB_CLUSTER_SIZE instead")
endif()
if (GMX_OPENCL_NB_CLUSTER_SIZE AND GMX_GPU_NB_CLUSTER_SIZE)
if (NOT ${GMX_OPENCL_NB_CLUSTER_SIZE} EQUAL ${GMX_GPU_NB_CLUSTER_SIZE})
message(FATAL_ERROR "Mismatching values passed to GMX_OPENCL_NB_CLUSTER_SIZE and GMX_GPU_NB_CLUSTER_SIZE; the former is deprecated, use only the latter!")
endif()
endif()
# Only OpenCL and SYCL support changing the default cluster size
if (${_gmx_gpu_uppercase} STREQUAL "CUDA" OR ${_gmx_gpu_uppercase} STREQUAL "HIP")
if (GMX_GPU_NB_CLUSTER_SIZE AND NOT "${GMX_GPU_NB_CLUSTER_SIZE}" EQUAL 8)
message(FATAL_ERROR "Changing GMX_GPU_NB_CLUSTER_SIZE is not supported in CUDA (the default GMX_GPU_NB_CLUSTER_SIZE=8 is used)")
endif()
set(GMX_GPU_NB_CLUSTER_SIZE 8 CACHE STRING "Cluster size used by the nonbonded kernel.")
else()
# use the legacy GMX_OPENCL_NB_CLUSTER_SIZE variable if set, otherwise set the defaults
if (GMX_OPENCL_NB_CLUSTER_SIZE)
set(_gmx_gpu_nb_cluster_size_value ${GMX_OPENCL_NB_CLUSTER_SIZE})
else()
# default cluster size is 8 with OpenCL and 4 with SYCL for now
if(${_gmx_gpu_uppercase} STREQUAL "OPENCL")
set(_gmx_gpu_nb_cluster_size_value 8)
elseif(GMX_GPU_SYCL)
if (GMX_SYCL_ACPP AND NOT GMX_ACPP_HAVE_LEVELZERO_TARGET)
set(_gmx_gpu_nb_cluster_size_value 8)
else()
# Either DPC++ or AdaptiveCpp targeting Intel Level0
set(_gmx_gpu_nb_cluster_size_value 4)
endif()
endif()
endif()
set(GMX_GPU_NB_CLUSTER_SIZE ${_gmx_gpu_nb_cluster_size_value} CACHE STRING "Cluster size used by the nonbonded kernel. Set to 4 for Intel GPUs.")
mark_as_advanced(GMX_GPU_NB_CLUSTER_SIZE)
endif()
if (NOT (${_gmx_gpu_uppercase} STREQUAL "SYCL" OR ${_gmx_gpu_uppercase} STREQUAL "HIP"))
if (GMX_GPU_NB_DISABLE_CLUSTER_PAIR_SPLIT)
message(FATAL_ERROR "Disabling cluster pair splitting is only supported with SYCL or HIP, set GMX_GPU_NB_DISABLE_CLUSTER_PAIR_SPLIT=off otherwise")
endif()
endif()
endif()
set(GMX_GPU_NB_NUM_CLUSTER_PER_CELL_X 2 CACHE STRING "Number of clusters along X in a pair-search grid cell for GPU lists")
set(GMX_GPU_NB_NUM_CLUSTER_PER_CELL_Y 2 CACHE STRING "Number of clusters along Y in a pair-search grid cell for GPU lists")
set(GMX_GPU_NB_NUM_CLUSTER_PER_CELL_Z 2 CACHE STRING "Number of clusters along Z in a pair-search grid cell for GPU lists")
mark_as_advanced(GMX_GPU_NB_NUM_CLUSTER_PER_CELL_X)
mark_as_advanced(GMX_GPU_NB_NUM_CLUSTER_PER_CELL_Y)
mark_as_advanced(GMX_GPU_NB_NUM_CLUSTER_PER_CELL_Z)
# For build with CUDA/SYCL and Lib-MPI, check if underlying MPI implementation is GPU-aware
# GPU-aware MPI allows direct GPU communication without staging data through host
if((GMX_GPU_CUDA OR GMX_GPU_HIP OR GMX_GPU_SYCL) AND GMX_LIB_MPI)
include(gmxManageGpuAwareMpi)
else()
set(HAVE_MPI_EXT 0)
set(MPI_SUPPORTS_CUDA_AWARE_DETECTION 0)
set(MPI_SUPPORTS_HIP_AWARE_DETECTION 0)
set(MPI_SUPPORTS_ZE_AWARE_DETECTION 0)
endif()
if(CYGWIN)
set(GMX_CYGWIN 1)
endif()
if(GMX_GPU_CUDA AND NOT GMX_GPU_FFT_CUFFT)
message(FATAL_ERROR "The CUDA build only supports cuFFT GPU FFT library")
endif()
if(GMX_USE_HEFFTE)
if(NOT GMX_GPU_CUDA AND NOT GMX_GPU_HIP AND NOT GMX_GPU_SYCL)
message(FATAL_ERROR "HeFFTe support requires a CUDA, HIP or SYCL build")
endif()
if(NOT GMX_LIB_MPI)
message(FATAL_ERROR "HeFFTe support requires a library MPI build")
endif()
if(GMX_GPU_CUDA)
find_package(Heffte 2.2.0 REQUIRED CUDA)
elseif(GMX_GPU_HIP)
find_package(Heffte 2.2.0 REQUIRED ROCM)
elseif(GMX_GPU_SYCL)
if(GMX_GPU_FFT_ROCFFT)
find_package(Heffte 2.2.0 REQUIRED ROCM)
elseif(GMX_GPU_FFT_CUFFT)
find_package(Heffte 2.2.0 REQUIRED CUDA)
if (NOT DEFINED ENV{GITLAB_CI}) # Don't warn in CI builds
message(WARNING "HeFFTe with cuFFT backend should be used in a CUDA build")
endif()
elseif(GMX_GPU_FFT_MKL)
find_package(Heffte 2.2.0 REQUIRED ONEAPI)
else()
message(FATAL_ERROR "Your GPU FFT library is incompatible for use in a GROMACS SYCL build with heFFTe. "
"Use -DGMX_GPU_FFT_LIBRARY=rocFFT or -DGMX_GPU_FFT_LIBRARY=MKL or -DGMX_GPU_FFT_LIBRARY=CUFFT")
endif()
endif()
set(GMX_USE_Heffte ${Heffte_FOUND})
# Find quietly in subsequent passes
set(Heffte_FIND_QUIETLY TRUE CACHE INTERNAL "Find HeFFTe quietly in future CMake passes")
endif()
if(GMX_USE_CUFFTMP)
if(NOT GMX_GPU_CUDA)
message(FATAL_ERROR "cuFFTMp support requires a CUDA build")
endif()
if(NOT GMX_LIB_MPI)
message(FATAL_ERROR "cuFFTMp support requires a library MPI build")
endif()
find_package(cuFFTMp REQUIRED CUDA)
set(GMX_USE_cuFFTMp ${cuFFTMp_FOUND})
endif()
# Set NVSHMEM host and device libs
include(gmxManageNvshmem)
if(WIN32)
set(GMX_NATIVE_WINDOWS 1)
# This makes windows.h not declare min/max as macros that would break
# C++ code using std::min/std::max.
add_definitions(-DNOMINMAX)
endif()
option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING" ON)
mark_as_advanced(GMX_BUILD_UNITTESTS)
gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
########################################################################
# Our own GROMACS tests
########################################################################
include(gmxTestInlineASM)
gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
include(gmxSetBuildInformation)
gmx_set_build_information()
# Anything but truly ancient x86 hardware should support rdtscp, so we enable it by default.
# The inline assembly calling it is only ever compiled on x86, so defaulting to ON is OK.
option(GMX_USE_RDTSCP "Use low-latency RDTSCP instruction for x86 CPU-based timers for mdrun execution; might need to be off when compiling for heterogeneous environments" ON)
mark_as_advanced(GMX_USE_RDTSCP)
include(gmxTestLargeFiles)
gmx_test_large_files(GMX_LARGEFILES)
include(gmxTestSignal)
gmx_test_sigusr1(HAVE_SIGUSR1)
include(gmxTestPipes)
gmx_test_pipes(HAVE_PIPES)
include(gmxTestXDR)
gmx_test_xdr(GMX_SYSTEM_XDR)
# Darwin has system XDR, but it uses a three-argument flavour of
# xdrproc_t that it guarantees will still work if you pass the normal
# two-argument xdr filters, but gcc 8 warns about the cast necessary
# to do that, so it's simpler to just use our own XDR library.
#
# TODO It would be better to craft a cmake test which fails if such
# XDR operations cause warnings, and succeeds otherwise, because it is
# generally preferable to use system libraries where possible.
if(NOT GMX_SYSTEM_XDR OR CMAKE_SYSTEM_NAME STREQUAL "Darwin")
set(GMX_INTERNAL_XDR 1)
endif()
##################################################
# Process FFT library settings
##################################################
include(gmxManageFFTLibraries)
include(gmxManageLinearAlgebraLibraries)
include(gmxManagePluginSupport)
gmx_manage_plugin_support()
if(GMX_USE_PLUGINS)
if(NOT GMX_VMD_PLUGIN_PATH)
find_package(VMD)
endif()
endif()
# Link real-time library for POSIX timers. The check for clock_gettime
# confirms the linkability of rt.
if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
list(APPEND GMX_EXTRA_LIBRARIES rt)
endif()
# Math and thread libraries must often come after all others when linking...
if (HAVE_LIBM)
list(APPEND GMX_PUBLIC_LIBRARIES m)
endif()
option(GMX_NACL "Configure for Native Client builds" OFF)
if (GMX_NACL)
list(APPEND GMX_EXTRA_LIBRARIES nosys)
set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
# TODO: Is this still necessary with the check for its presence?
set(GMX_USE_NICE 0)
set(GMX_NO_RENAME 1)
endif()
mark_as_advanced(GMX_NACL)
if(GMX_FAHCORE)
set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
"Path to swindirect.h")
include_directories(${COREWRAP_INCLUDE_DIR})
endif()
option(GMX_BUILD_HELP "Build completions (requires that compiled binaries can be executed on build host) and install man pages if built (requires building the 'man' target manually)" OFF)
mark_as_advanced(GMX_BUILD_HELP)
if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND BUILD_IS_INSOURCE)
message(FATAL_ERROR
"Rebuilding shell completions or man pages is not supported for "
"in-source builds from a source distribution. "
"Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
endif()
if (GMX_BUILD_FOR_COVERAGE)
# Set flags for coverage build here instead having to do so manually
set(CMAKE_C_FLAGS "-g -fprofile-arcs -ftest-coverage")
set(CMAKE_CXX_FLAGS "-g -fprofile-arcs -ftest-coverage")
set(CMAKE_EXE_LINKER_FLAGS "-fprofile-arcs -ftest-coverage")
endif()
# # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
# these are set after everything else
if (GMX_LIB_MPI)
# TODO: Restrict the scope of MPI dependence.
# Targets that actually need MPI headers and build tool flags should
# manage their own `target_link_libraries` locally. Such a change is beyond
# the scope of the bug fix for #4678.
set(_gmx_mpi_cxx_link_flags "${MPI_CXX_LINK_FLAGS}")
set(_gmx_mpi_c_compile_flags "${MPI_C_COMPILE_OPTIONS};${MPI_C_COMPILE_DEFINITIONS}")
set(_gmx_mpi_cxx_compile_flags "${MPI_CXX_COMPILE_OPTIONS};${MPI_CXX_COMPILE_DEFINITIONS}")
endif ()
if (NOT GMX_SKIP_DEFAULT_CFLAGS)
#TODO(#3672): Use target_link_libraries(... MPI::MPI_CXX) instead of ${MPI_CXX_LINK_FLAGS}
set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${_gmx_mpi_cxx_link_flags} ${CMAKE_EXE_LINKER_FLAGS}")
set(CMAKE_SHARED_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${_gmx_mpi_cxx_link_flags} ${CMAKE_SHARED_LINKER_FLAGS}")
else()
message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
message("CMAKE_C_FLAGS: ${SIMD_C_FLAGS};${_gmx_mpi_c_compile_flags};${EXTRA_C_FLAGS};${GMXC_CFLAGS}")
foreach(build_type ${build_types_with_explicit_flags})
message("CMAKE_C_FLAGS_${build_type}: ${GMXC_CFLAGS_${build_type}}")
endforeach()
message("CMAKE_CXX_FLAGS: ${SIMD_CXX_FLAGS};${_gmx_mpi_cxx_compile_flags};${EXTRA_CXX_FLAGS};${GMXC_CXXFLAGS}")
foreach(build_type ${build_types_with_explicit_flags})
message("CMAKE_CXX_FLAGS_${build_type}: ${GMXC_CXXFLAGS_${build_type}}")
endforeach()
message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${_gmx_mpi_cxx_link_flags}")
message("CMAKE_SHARED_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${_gmx_mpi_cxx_link_flags}")
endif()
# Allow `admin` directory to be easily conveyed to nested CMake commands.
set(GMX_ADMIN_DIR ${CMAKE_SOURCE_DIR}/admin)
################################################################
# Shared library load path settings
################################################################
if(NOT GMX_BUILD_SHARED_EXE)
# No rpath
set(CMAKE_SKIP_RPATH TRUE)
set(CMAKE_EXE_LINK_DYNAMIC_C_FLAGS) # remove -Wl,-Bdynamic
set(CMAKE_EXE_LINK_DYNAMIC_CXX_FLAGS)
else()
# The build folder always has bin/ and lib/; if we are also going to
# install to lib/, then the installation RPATH works also in the build
# tree. This makes installation slightly faster (no need to rewrite the
# RPATHs), and makes the binaries in the build tree relocatable.
if(CMAKE_INSTALL_LIBDIR STREQUAL "lib")
set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
set(CMAKE_BUILD_WITH_INSTALL_NAME_DIR TRUE)