hdiff output

r33507/CMakeLists.txt 2017-11-21 12:30:07.628286283 +0000 r33506/CMakeLists.txt 2017-11-21 12:30:08.300295381 +0000
124: file(GLOB NOT_OPTIM_SOURCES getparams.f124: file(GLOB NOT_OPTIM_SOURCES getparams.f
125:                             dsygvx.f125:                             dsygvx.f
126:                             amhdummy.f126:                             amhdummy.f
127:                             #                            OPTIM.f127:                             #                            OPTIM.f
128:                             porfuncs.f90128:                             porfuncs.f90
129:                             header.f90129:                             header.f90
130:                             optim_quip_wrapper.f90 130:                             optim_quip_wrapper.f90 
131:                             modcudalbfgs.f90131:                             modcudalbfgs.f90
132:                             modcudabfgsts.f90)                           132:                             modcudabfgsts.f90)                           
133: 133: 
134: option(WITH_ALIGN "Enable ALIGN subroutines" ON) 
135: if(WITH_ALIGN) 
136:   file(GLOB DUMMY_ALIGN dummy_aligndecide.f90) 
137:   list(REMOVE_ITEM OPTIM_LIB_SOURCES ${DUMMY_ALIGN}) 
138: else() 
139:   file(GLOB ALIGN_SOURCES ALIGN/*.f90) 
140:   list(REMOVE_ITEM OPTIM_LIB_SOURCES ${ALIGN_SOURCES}) 
141: endif(WITH_ALIGN) 
142:  
143:  
144: # Due to a compiler bug in ifort 13.1.3, we can't use -O3 for genrigid.f90134: # Due to a compiler bug in ifort 13.1.3, we can't use -O3 for genrigid.f90
145: # Investigations continue...135: # Investigations continue...
146: # There also seems to be a bug in the compiler which sometimes causes TSLOCATOR to go into an infinite loop instead of returning.136: # There also seems to be a bug in the compiler which sometimes causes TSLOCATOR to go into an infinite loop instead of returning.
147: # This is removed by using O0 optimisation for NEB/output.f90.137: # This is removed by using O0 optimisation for NEB/output.f90.
148: if( ${COMPILER_SWITCH} STREQUAL "ifort" )138: if( ${COMPILER_SWITCH} STREQUAL "ifort" )
149:   SET_SOURCE_FILES_PROPERTIES( genrigid.f90 PROPERTIES COMPILE_FLAGS -O2 )139:   SET_SOURCE_FILES_PROPERTIES( genrigid.f90 PROPERTIES COMPILE_FLAGS -O2 )
150:   SET_SOURCE_FILES_PROPERTIES( NEB/output.f90 PROPERTIES COMPILE_FLAGS -O0 )140:   SET_SOURCE_FILES_PROPERTIES( NEB/output.f90 PROPERTIES COMPILE_FLAGS -O0 )
151: endif ( ${COMPILER_SWITCH} STREQUAL "ifort" )141: endif ( ${COMPILER_SWITCH} STREQUAL "ifort" )
152: # And nag has an internal error of some kind with optimisation for dbpg.f90142: # And nag has an internal error of some kind with optimisation for dbpg.f90
153: if( ${COMPILER_SWITCH} STREQUAL "nag" )143: if( ${COMPILER_SWITCH} STREQUAL "nag" )
192: set_target_properties(extralib PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA;__SPARSE")182: set_target_properties(extralib PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA;__SPARSE")
193: 183: 
194: # Make an optim library184: # Make an optim library
195: add_library(optimlib ${OPTIM_LIB_SOURCES})185: add_library(optimlib ${OPTIM_LIB_SOURCES})
196: set_module_dir(optimlib)186: set_module_dir(optimlib)
197: set_module_depends(optimlib extralib)187: set_module_depends(optimlib extralib)
198: set_target_properties(optimlib PROPERTIES LINKER_LANGUAGE "Fortran") 188: set_target_properties(optimlib PROPERTIES LINKER_LANGUAGE "Fortran") 
199: 189: 
200: add_subdirectory(Bowman)190: add_subdirectory(Bowman)
201: 191: 
202: # See notes in GMIN CMakeLists to explain this block. No MPI compilation for OPTIM, so simpler structure here.192: # See notes in GMIN CMakeLists to explain this block
203: if(WITH_ALIGN)193: include(${CMAKE_ROOT}/Modules/ExternalProject.cmake)
204:   include(${CMAKE_ROOT}/Modules/ExternalProject.cmake)194: ExternalProject_Add(fftw
205:   set(FFTW_COMPILER "gfortran" CACHE TYPE STRING)195:   SOURCE_DIR ${SVN_ROOT}/MYFFTW
206:   mark_as_advanced(FORCE FFTW_COMPILER)196:   PREFIX ${SVN_ROOT}/MYFFTW/local_build_${FC_PROGNAME}
207:   ExternalProject_Add(fftw197:   CONFIGURE_COMMAND ${SVN_ROOT}/MYFFTW/configure F77=${CMAKE_Fortran_COMPILER} --prefix=${SVN_ROOT}/MYFFTW/local_build_${FC_PROGNAME}/install --disable-doc
208:     SOURCE_DIR ${SVN_ROOT}/MYFFTW198:   BUILD_COMMAND make
209:     PREFIX ${SVN_ROOT}/MYFFTW/local_build199:   INSTALL_COMMAND ${MAKE_INSTALL})
210:     CONFIGURE_COMMAND ${SVN_ROOT}/MYFFTW/configure F77=${FFTW_COMPILER} --prefix=${SVN_ROOT}/MYFFTW/local_build/install --disable-doc 
211:     BUILD_COMMAND make 
212:     INSTALL_COMMAND ${MAKE_INSTALL}) 
213:   set_target_properties(fftw PROPERTIES Fortran_MODULE_DIRECTORY "${PREFIX}")200:   set_target_properties(fftw PROPERTIES Fortran_MODULE_DIRECTORY "${PREFIX}")
214:   set_module_depends(optimlib fftw)201: set_module_depends(optimlib fftw)
215:   target_link_libraries(optimlib ${SVN_ROOT}/MYFFTW/local_build/install/lib/libfftw3.a)202: target_link_libraries(optimlib ${SVN_ROOT}/MYFFTW/local_build_${FC_PROGNAME}/install/lib/libfftw3.a)
216: endif(WITH_ALIGN) 
217: 203: 
218: include_directories(libmbpol)204: include_directories(libmbpol)
219: add_subdirectory(libmbpol)205: add_subdirectory(libmbpol)
220: set_module_depends(optimlib mbpollib)206: set_module_depends(optimlib mbpollib)
221: # target_link_libraries(optimlib libmbpol)207: # target_link_libraries(optimlib libmbpol)
222: 208: 
223: # Link CHOLMOD209: # Link CHOLMOD
224: #add_subdirectory(${SVN_ROOT}/SuiteSparse SuiteSparse)210: #add_subdirectory(${SVN_ROOT}/SuiteSparse SuiteSparse)
225: #target_link_libraries(optimlib cholmod)211: #target_link_libraries(optimlib cholmod)
226: #include_directories(${SVN_ROOT}/SuiteSparse/SuiteSparse/CHOLMOD/Include)212: #include_directories(${SVN_ROOT}/SuiteSparse/SuiteSparse/CHOLMOD/Include)
533:   add_executable(OPTIM_TEST_DUPLICATES getparams.f519:   add_executable(OPTIM_TEST_DUPLICATES getparams.f
534:                                        ${OPTIM_LIB_SOURCES}520:                                        ${OPTIM_LIB_SOURCES}
535:                                        ${ALL_EXTRA_SOURCES} )521:                                        ${ALL_EXTRA_SOURCES} )
536:   set_module_dir(OPTIM_TEST_DUPLICATES)522:   set_module_dir(OPTIM_TEST_DUPLICATES)
537:   set_module_depends(OPTIM_TEST_DUPLICATES BOWMAN_LIB)523:   set_module_depends(OPTIM_TEST_DUPLICATES BOWMAN_LIB)
538:   set_target_properties(OPTIM_TEST_DUPLICATES PROPERTIES LINKER_LANGUAGE "Fortran")524:   set_target_properties(OPTIM_TEST_DUPLICATES PROPERTIES LINKER_LANGUAGE "Fortran")
539:   set_target_properties(OPTIM_TEST_DUPLICATES PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")525:   set_target_properties(OPTIM_TEST_DUPLICATES PROPERTIES COMPILE_DEFINITIONS "${COMPILE_DEFINITIONS};DUMMY_AMBER12;DUMMY_CUDA")
540:   target_link_libraries(OPTIM_TEST_DUPLICATES ${MYLAPACK_LIBS}526:   target_link_libraries(OPTIM_TEST_DUPLICATES ${MYLAPACK_LIBS}
541:                                               BOWMAN_LIB527:                                               BOWMAN_LIB
542:                                               mbpollib528:                                               mbpollib
543:                                               ${SVN_ROOT}/MYFFTW/local_build/install/lib/libfftw3.a)529:                                               ${SVN_ROOT}/MYFFTW/local_build_${FC_PROGNAME}/install/lib/libfftw3.a)
544: #                                             cholmod ) << This isn't linked to OPTIM yet530: #                                             cholmod ) << This isn't linked to OPTIM yet
545:   add_dependencies(OPTIM_TEST_DUPLICATES optimlib)531:   add_dependencies(OPTIM_TEST_DUPLICATES optimlib)
546: endif(WITH_DUPLICATE_TESTING)532: endif(WITH_DUPLICATE_TESTING)


r33507/dummy_aligndecide.f90 2017-11-21 12:30:07.844289209 +0000 r33506/dummy_aligndecide.f90 2017-11-21 12:30:08.520298359 +0000
  1: SUBROUTINE ALIGN_DECIDE(COORDSB,COORDSA,NATOMS,DEBUG,NBOXLX,NBOXLY,NBOXLZ,BULKT,TWOD,DISTANCE,DIST2,RIGID,RMATBEST)  1: svn: E195012: Unable to find repository location for 'svn+ssh://svn.ch.private.cam.ac.uk/groups/wales/trunk/OPTIM/source/dummy_aligndecide.f90' in revision 33506
  2:  
  3: USE KEY, ONLY: FASTOVERLAPT, BNB_ALIGNT, &    ! Logicals to determine which alignment routine to use 
  4:                    KERNELWIDTH,NDISPLACEMENTS, &  ! Parameters for the Bulk FASTOVERLAP routine 
  5:                    MAX_ANGMOM, NROTATIONS, &      ! Parameters for the Cluster FASTOVERLAP routine 
  6:                    BNB_NSTEPS, &                  ! Parameter for the BNB align routine     
  7:                    BULK_BOXVEC, &                 ! Misc variables from the main program 
  8:                    NSETS, PERMDIST, LOCALPERMDIST, NOINVERSION 
  9:  
 10: USE GENRIGID, ONLY: RIGIDINIT, ATOMRIGIDCOORDT    ! Keywords that need checking for compatibility 
 11:  
 12: IMPLICIT NONE 
 13:  
 14: INTEGER NATOMS 
 15: DOUBLE PRECISION DIST2, COORDSA(3*NATOMS), COORDSB(3*NATOMS), DISTANCE, RMATBEST(3,3) 
 16: LOGICAL DEBUG, TWOD, RIGID, BULKT, SAVEPERMOPT, SAVEPERMINVOPT 
 17: DOUBLE PRECISION NBOXLX,NBOXLY,NBOXLZ 
 18:  
 19: IF (FASTOVERLAPT .OR. BNB_ALIGNT) THEN 
 20:   WRITE(*,'(A)') "dummy_aligndecide> ERROR: Ran GMIN with command to use the new ALIGN routines," 
 21:   WRITE(*,'(A)') "but GMIN was compiled with ALIGN deactivated." 
 22:   STOP 
 23:  
 24: ELSE 
 25:    CALL MINPERMDIST(COORDSB,COORDSA,NATOMS,DEBUG,BULK_BOXVEC(1),BULK_BOXVEC(2),BULK_BOXVEC(3),BULKT,TWOD,DISTANCE,DIST2,RIGID,RMATBEST) 
 26: ENDIF 
 27:  
 28: END SUBROUTINE 


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