2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
84 if(Fortran_COMPILER_NAME STREQUAL "ifort")
85 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
86 elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
87 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
88 elseif(Fortran_COMPILER_NAME STREQUAL "f95")
89 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
90 elseif(Fortran_COMPILER_NAME STREQUAL "gfortran")
91 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
93 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
94 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
98 energy_p_new_barrier.F
99 energy_p_new-sep_barrier.F
109 energy_p_new_barrier.F
110 energy_p_new-sep_barrier.F
145 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
146 set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
147 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
149 #================================================
150 # Set comipiler flags for different sourcefiles
151 #================================================
152 if (Fortran_COMPILER_NAME STREQUAL "ifort")
153 set(FFLAGS0 "-ip -w" )
154 set(FFLAGS1 "-w -g -d2 -CA -CB" )
155 set(FFLAGS2 "-w -g -00 ")
156 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
157 set(FFLAGS3 "-w -ipo " )
158 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
159 set(FFLAGS0 "-std=legacy -I. " )
160 set(FFLAGS1 "-std=legacy -g -I. " )
161 set(FFLAGS2 "-std=legacy -I. ")
162 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
163 set(FFLAGS3 "-std=legacy -I. " )
166 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
167 set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
168 set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " )
169 set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
170 set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
171 >>>>>>> f3fb02dcb801d48f6bdc6f48c78bc8a3a2c7fb97
172 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
175 # Add MPI compiler flags
177 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
178 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
179 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
180 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
181 endif(UNRES_WITH_MPI)
183 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
184 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
185 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
186 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
188 #=========================================
189 # Settings for GAB force field
190 #=========================================
191 if(UNRES_MD_FF STREQUAL "GAB" )
192 # set preprocesor flags
193 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
195 #=========================================
196 # Settings for E0LL2Y force field
197 #=========================================
198 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
199 # set preprocesor flags
200 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
201 endif(UNRES_MD_FF STREQUAL "GAB")
203 #=========================================
204 # System specific flags
205 #=========================================
206 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
207 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
208 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
210 #=========================================
211 # Compiler specific flags
212 #=========================================
214 if (Fortran_COMPILER_NAME STREQUAL "ifort")
215 # Add ifort preprocessor flags
216 set(CPPFLAGS "${CPPFLAGS} -DPGI")
217 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
218 # Add new gfortran flags
219 set(CPPFLAGS "${CPPFLAGS} -DG77")
220 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
221 # Add old gfortran flags
222 set(CPPFLAGS "${CPPFLAGS} -DG77")
225 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
226 # Add old gfortran flags
227 set(CPPFLAGS "${CPPFLAGS} -DG77")
228 >>>>>>> f3fb02dcb801d48f6bdc6f48c78bc8a3a2c7fb97
229 else(Fortran_COMPILER_NAME STREQUAL "ifort")
230 # Default preprocessor flag
231 set(CPPFLAGS "${CPPFLAGS} -DPGI")
232 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
234 #=========================================
235 # Add MPI preprocessor flags
236 #=========================================
238 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
239 endif(UNRES_WITH_MPI)
241 #=========================================
242 # Apply preprocesor flags to *.F files
243 #=========================================
244 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
247 #========================================
248 # Setting binary name
249 #========================================
252 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
255 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
256 endif(UNRES_WITH_MPI)
258 #=========================================
259 # cinfo.f workaround for cmake
260 #=========================================
261 # get the current date
265 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
267 "C CMake generated file
269 include 'COMMON.IOUNITS'
270 write(iout,*)'++++ Compile info ++++'
271 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
274 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
275 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
276 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
277 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
278 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
279 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
280 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
283 " write(iout,*)'++++ End of compile info ++++'
288 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
290 #=========================================
291 # Set full unres MD sources
292 #=========================================
293 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
296 #=========================================
298 #=========================================
299 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
300 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
301 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
302 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
305 #=========================================
307 #=========================================
308 # link MPI library (libmpich.a)
310 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
311 endif(UNRES_WITH_MPI)
313 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
314 target_link_libraries( UNRES_BIN-MD xdrf )
316 #=========================================
318 #=========================================
320 #-- Copy all the data files from the test directory into the source directory
321 #SET(UNRES_TEST_FILES
325 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
326 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
327 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
328 # ADD_CUSTOM_COMMAND (
329 # TARGET ${UNRES_BIN}
331 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
333 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
335 #=========================================
336 # Generate data test files
337 #=========================================
339 #=========================================
341 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
345 #-----------------------------------------------------------------------------
346 UNRES_BIN=./${UNRES_BIN}
347 #-----------------------------------------------------------------------------
348 DD=${CMAKE_SOURCE_DIR}/PARAM
349 export BONDPAR=$DD/bond.parm
350 export THETPAR=$DD/thetaml.5parm
351 export ROTPAR=$DD/scgauss.parm
352 export TORPAR=$DD/torsion_631Gdp.parm
353 export TORDPAR=$DD/torsion_double_631Gdp.parm
354 export ELEPAR=$DD/electr_631Gdp.parm
355 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
356 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
357 export SCPPAR=$DD/scp.parm
358 export SCCORPAR=$DD/sccor_pdb_shelly.dat
359 export PATTERN=$DD/patterns.cart
360 #-----------------------------------------------------------------------------
365 # File permissions workaround
367 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
368 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
369 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
374 #=========================================
376 #=========================================
378 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
380 SEED=-1111333 MD ONE_LETTER rescale_mode=2
381 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
382 reset_moment=1000 reset_vel=1000
383 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
384 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
385 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
386 WVDWPP=0.11371 WHPB=1.00000 &
387 CUTOFF=7.00000 WCORR4=0.00000
392 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
394 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
396 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
398 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
405 if(NOT UNRES_WITH_MPI)
407 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
409 else(NOT UNRES_WITH_MPI)
412 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
414 endif(NOT UNRES_WITH_MPI)