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. " )
168 >>>>>>> f3fb02dcb801d48f6bdc6f48c78bc8a3a2c7fb97
169 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
170 set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
171 set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " )
172 set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
173 set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
175 >>>>>>> f3fb02dcb801d48f6bdc6f48c78bc8a3a2c7fb97
177 >>>>>>> f3fb02dcb801d48f6bdc6f48c78bc8a3a2c7fb97
178 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
181 # Add MPI compiler flags
183 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
184 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
185 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
186 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
187 endif(UNRES_WITH_MPI)
189 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
190 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
191 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
192 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
194 #=========================================
195 # Settings for GAB force field
196 #=========================================
197 if(UNRES_MD_FF STREQUAL "GAB" )
198 # set preprocesor flags
199 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
201 #=========================================
202 # Settings for E0LL2Y force field
203 #=========================================
204 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
205 # set preprocesor flags
206 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
207 endif(UNRES_MD_FF STREQUAL "GAB")
209 #=========================================
210 # System specific flags
211 #=========================================
212 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
213 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
214 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
216 #=========================================
217 # Compiler specific flags
218 #=========================================
220 if (Fortran_COMPILER_NAME STREQUAL "ifort")
221 # Add ifort preprocessor flags
222 set(CPPFLAGS "${CPPFLAGS} -DPGI")
223 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
224 # Add new gfortran flags
225 set(CPPFLAGS "${CPPFLAGS} -DG77")
226 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
227 # Add old gfortran flags
228 set(CPPFLAGS "${CPPFLAGS} -DG77")
232 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
233 # Add old gfortran flags
234 set(CPPFLAGS "${CPPFLAGS} -DG77")
235 >>>>>>> f3fb02dcb801d48f6bdc6f48c78bc8a3a2c7fb97
237 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
238 # Add old gfortran flags
239 set(CPPFLAGS "${CPPFLAGS} -DG77")
240 >>>>>>> f3fb02dcb801d48f6bdc6f48c78bc8a3a2c7fb97
241 else(Fortran_COMPILER_NAME STREQUAL "ifort")
242 # Default preprocessor flag
243 set(CPPFLAGS "${CPPFLAGS} -DPGI")
244 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
246 #=========================================
247 # Add MPI preprocessor flags
248 #=========================================
250 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
251 endif(UNRES_WITH_MPI)
253 #=========================================
254 # Apply preprocesor flags to *.F files
255 #=========================================
256 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
259 #========================================
260 # Setting binary name
261 #========================================
264 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
267 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
268 endif(UNRES_WITH_MPI)
270 #=========================================
271 # cinfo.f workaround for cmake
272 #=========================================
273 # get the current date
277 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
279 "C CMake generated file
281 include 'COMMON.IOUNITS'
282 write(iout,*)'++++ Compile info ++++'
283 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
286 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
287 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
288 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
289 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
290 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
291 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
292 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
295 " write(iout,*)'++++ End of compile info ++++'
300 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
302 #=========================================
303 # Set full unres MD sources
304 #=========================================
305 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
308 #=========================================
310 #=========================================
311 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
312 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
313 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
314 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
317 #=========================================
319 #=========================================
320 # link MPI library (libmpich.a)
322 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
323 endif(UNRES_WITH_MPI)
325 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
326 target_link_libraries( UNRES_BIN-MD xdrf )
328 #=========================================
330 #=========================================
332 #-- Copy all the data files from the test directory into the source directory
333 #SET(UNRES_TEST_FILES
337 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
338 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
339 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
340 # ADD_CUSTOM_COMMAND (
341 # TARGET ${UNRES_BIN}
343 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
345 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
347 #=========================================
348 # Generate data test files
349 #=========================================
351 #=========================================
353 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
357 #-----------------------------------------------------------------------------
358 UNRES_BIN=./${UNRES_BIN}
359 #-----------------------------------------------------------------------------
360 DD=${CMAKE_SOURCE_DIR}/PARAM
361 export BONDPAR=$DD/bond.parm
362 export THETPAR=$DD/thetaml.5parm
363 export ROTPAR=$DD/scgauss.parm
364 export TORPAR=$DD/torsion_631Gdp.parm
365 export TORDPAR=$DD/torsion_double_631Gdp.parm
366 export ELEPAR=$DD/electr_631Gdp.parm
367 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
368 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
369 export SCPPAR=$DD/scp.parm
370 export SCCORPAR=$DD/sccor_pdb_shelly.dat
371 export PATTERN=$DD/patterns.cart
372 #-----------------------------------------------------------------------------
377 # File permissions workaround
379 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
380 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
381 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
386 #=========================================
388 #=========================================
390 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
392 SEED=-1111333 MD ONE_LETTER rescale_mode=2
393 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
394 reset_moment=1000 reset_vel=1000
395 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
396 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
397 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
398 WVDWPP=0.11371 WHPB=1.00000 &
399 CUTOFF=7.00000 WCORR4=0.00000
404 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
406 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
408 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
410 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
417 if(NOT UNRES_WITH_MPI)
419 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
421 else(NOT UNRES_WITH_MPI)
424 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
426 endif(NOT UNRES_WITH_MPI)