2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
86 energy_p_new_barrier.F
87 energy_p_new-sep_barrier.F
97 energy_p_new_barrier.F
98 energy_p_new-sep_barrier.F
133 #================================================
134 # Set comipiler flags for different sourcefiles
135 #================================================
136 if (Fortran_COMPILER_NAME STREQUAL "ifort")
137 set(FFLAGS0 "-ip -w" )
138 set(FFLAGS1 "-w -g -d2 -CA -CB" )
139 set(FFLAGS2 "-w -g -00 ")
140 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
141 set(FFLAGS3 "-w -ipo " )
142 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
143 set(FFLAGS0 "-std=legacy -I. " )
144 set(FFLAGS1 "-std=legacy -g -I. " )
145 set(FFLAGS2 "-std=legacy -I. ")
146 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
147 set(FFLAGS3 "-std=legacy -I. " )
148 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
149 set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
150 set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " )
151 set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
152 set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
153 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
156 # Add MPI compiler flags
158 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
159 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
160 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
161 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
162 endif(UNRES_WITH_MPI)
164 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
165 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
166 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
167 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
169 #=========================================
170 # Settings for GAB force field
171 #=========================================
172 if(UNRES_MD_FF STREQUAL "GAB" )
173 # set preprocesor flags
174 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
176 #=========================================
177 # Settings for E0LL2Y force field
178 #=========================================
179 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
180 # set preprocesor flags
181 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
182 endif(UNRES_MD_FF STREQUAL "GAB")
184 #=========================================
185 # System specific flags
186 #=========================================
187 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
188 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
189 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
191 #=========================================
192 # Compiler specific flags
193 #=========================================
195 if (Fortran_COMPILER_NAME STREQUAL "ifort")
196 # Add ifort preprocessor flags
197 set(CPPFLAGS "${CPPFLAGS} -DPGI")
198 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
199 # Add new gfortran flags
200 set(CPPFLAGS "${CPPFLAGS} -DG77")
201 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
202 # Add old gfortran flags
203 set(CPPFLAGS "${CPPFLAGS} -DG77")
204 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
205 # Add old gfortran flags
206 set(CPPFLAGS "${CPPFLAGS} -DG77")
207 else(Fortran_COMPILER_NAME STREQUAL "ifort")
208 # Default preprocessor flag
209 set(CPPFLAGS "${CPPFLAGS} -DPGI")
210 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
212 #=========================================
213 # Add MPI preprocessor flags
214 #=========================================
216 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
217 endif(UNRES_WITH_MPI)
219 #=========================================
220 # Add 64-bit specific preprocessor flags
221 #=========================================
222 if (architektura STREQUAL "64")
223 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
224 endif (architektura STREQUAL "64")
226 #=========================================
227 # Apply preprocesor flags to *.F files
228 #=========================================
229 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
232 #========================================
233 # Setting binary name
234 #========================================
237 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
240 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
241 endif(UNRES_WITH_MPI)
243 #=========================================
244 # cinfo.f workaround for cmake
245 #=========================================
246 # get the current date
250 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
252 "C CMake generated file
254 include 'COMMON.IOUNITS'
255 write(iout,*)'++++ Compile info ++++'
256 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
259 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
260 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
261 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
262 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
263 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
264 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
265 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
268 " write(iout,*)'++++ End of compile info ++++'
273 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
275 #=========================================
276 # Set full unres MD sources
277 #=========================================
278 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
281 #=========================================
283 #=========================================
284 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
285 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
286 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
287 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
290 #=========================================
292 #=========================================
293 # link MPI library (libmpich.a)
295 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
296 endif(UNRES_WITH_MPI)
298 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
299 target_link_libraries( UNRES_BIN-MD xdrf )
301 #=========================================
303 #=========================================
304 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
306 #=========================================
308 #=========================================
310 #-- Copy all the data files from the test directory into the source directory
311 #SET(UNRES_TEST_FILES
315 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
316 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
317 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
318 # ADD_CUSTOM_COMMAND (
319 # TARGET ${UNRES_BIN}
321 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
323 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
325 #=========================================
326 # Generate data test files
327 #=========================================
329 #=========================================
331 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
335 #-----------------------------------------------------------------------------
336 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
337 #-----------------------------------------------------------------------------
338 DD=${CMAKE_SOURCE_DIR}/PARAM
339 export BONDPAR=$DD/bond.parm
340 export THETPAR=$DD/thetaml.5parm
341 export ROTPAR=$DD/scgauss.parm
342 export TORPAR=$DD/torsion_631Gdp.parm
343 export TORDPAR=$DD/torsion_double_631Gdp.parm
344 export ELEPAR=$DD/electr_631Gdp.parm
345 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
346 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
347 export SCPPAR=$DD/scp.parm
348 export SCCORPAR=$DD/sccor_pdb_shelly.dat
349 export PATTERN=$DD/patterns.cart
350 #-----------------------------------------------------------------------------
355 # File permissions workaround
357 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
358 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
359 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
364 #=========================================
366 #=========================================
368 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
370 SEED=-1111333 MD ONE_LETTER rescale_mode=2
371 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
372 reset_moment=1000 reset_vel=1000
373 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
374 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
375 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
376 WVDWPP=0.11371 WHPB=1.00000 &
377 CUTOFF=7.00000 WCORR4=0.00000
382 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
384 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
386 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
388 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
395 if(NOT UNRES_WITH_MPI)
397 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
399 else(NOT UNRES_WITH_MPI)
402 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
404 endif(NOT UNRES_WITH_MPI)