2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
87 energy_p_new_barrier.F
88 energy_p_new-sep_barrier.F
98 energy_p_new_barrier.F
99 energy_p_new-sep_barrier.F
134 #================================================
135 # Set comipiler flags for different sourcefiles
136 #================================================
137 if (Fortran_COMPILER_NAME STREQUAL "ifort")
138 set(FFLAGS0 "-ip -w" )
139 set(FFLAGS1 "-w -g -d2 -CA -CB" )
140 set(FFLAGS2 "-w -g -00 ")
141 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
142 set(FFLAGS3 "-w -ipo " )
143 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
144 set(FFLAGS0 "-std=legacy -I. " )
145 set(FFLAGS1 "-std=legacy -g -I. " )
146 set(FFLAGS2 "-std=legacy -I. ")
147 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
148 set(FFLAGS3 "-std=legacy -I. " )
149 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
152 # Add MPI compiler flags
154 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
155 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
156 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
157 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
158 endif(UNRES_WITH_MPI)
160 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
161 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
162 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
163 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
165 #=========================================
166 # Settings for GAB force field
167 #=========================================
168 if(UNRES_MD_FF STREQUAL "GAB" )
169 # set preprocesor flags
170 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
172 #=========================================
173 # Settings for E0LL2Y force field
174 #=========================================
175 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
176 # set preprocesor flags
177 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
178 endif(UNRES_MD_FF STREQUAL "GAB")
180 #=========================================
181 # System specific flags
182 #=========================================
183 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
184 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
185 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
187 #=========================================
188 # Compiler specific flags
189 #=========================================
191 if (Fortran_COMPILER_NAME STREQUAL "ifort")
192 # Add ifort preprocessor flags
193 set(CPPFLAGS "${CPPFLAGS} -DPGI")
194 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
195 # Add new gfortran flags
196 set(CPPFLAGS "${CPPFLAGS} -DG77")
197 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
198 # Add old gfortran flags
199 set(CPPFLAGS "${CPPFLAGS} -DG77")
200 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
202 #=========================================
203 # Add MPI preprocessor flags
204 #=========================================
206 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
207 endif(UNRES_WITH_MPI)
209 #=========================================
210 # Add 64-bit specific preprocessor flags
211 #=========================================
212 if (architektura STREQUAL "64")
213 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
214 endif (architektura STREQUAL "64")
216 #=========================================
217 # Apply preprocesor flags to *.F files
218 #=========================================
219 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
222 #========================================
223 # Setting binary name
224 #========================================
227 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
230 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
231 endif(UNRES_WITH_MPI)
233 #=========================================
234 # cinfo.f workaround for cmake
235 #=========================================
236 # get the current date
240 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
242 "C CMake generated file
244 include 'COMMON.IOUNITS'
245 write(iout,*)'++++ Compile info ++++'
246 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
249 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
250 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
251 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
252 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
253 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
254 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
255 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
258 " write(iout,*)'++++ End of compile info ++++'
263 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
265 #=========================================
266 # Set full unres MD sources
267 #=========================================
268 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
271 #=========================================
273 #=========================================
274 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
275 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
276 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
277 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
280 #=========================================
282 #=========================================
283 # link MPI library (libmpich.a)
285 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
286 endif(UNRES_WITH_MPI)
288 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
289 target_link_libraries( UNRES_BIN-MD xdrf )
291 #=========================================
293 #=========================================
294 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
296 #=========================================
298 #=========================================
300 #-- Copy all the data files from the test directory into the source directory
301 #SET(UNRES_TEST_FILES
305 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
306 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
307 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
308 # ADD_CUSTOM_COMMAND (
309 # TARGET ${UNRES_BIN}
311 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
313 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
315 #=========================================
316 # Generate data test files
317 #=========================================
319 #=========================================
321 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
325 #-----------------------------------------------------------------------------
326 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
327 #-----------------------------------------------------------------------------
328 DD=${CMAKE_SOURCE_DIR}/PARAM
329 export BONDPAR=$DD/bond.parm
330 export THETPAR=$DD/thetaml.5parm
331 export ROTPAR=$DD/scgauss.parm
332 export TORPAR=$DD/torsion_631Gdp.parm
333 export TORDPAR=$DD/torsion_double_631Gdp.parm
334 export ELEPAR=$DD/electr_631Gdp.parm
335 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
336 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
337 export SCPPAR=$DD/scp.parm
338 export SCCORPAR=$DD/sccor_pdb_shelly.dat
339 export PATTERN=$DD/patterns.cart
340 #-----------------------------------------------------------------------------
345 # File permissions workaround
347 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
348 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
349 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
354 #=========================================
356 #=========================================
358 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
360 SEED=-1111333 MD ONE_LETTER rescale_mode=2
361 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
362 reset_moment=1000 reset_vel=1000
363 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
364 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
365 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
366 WVDWPP=0.11371 WHPB=1.00000 &
367 CUTOFF=7.00000 WCORR4=0.00000
372 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
374 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
376 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
378 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
385 if(NOT UNRES_WITH_MPI)
387 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
389 else(NOT UNRES_WITH_MPI)
392 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
394 endif(NOT UNRES_WITH_MPI)