2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
163 energy_p_new_barrier.F
164 energy_p_new-sep_barrier.F
174 energy_p_new_barrier.F
175 energy_p_new-sep_barrier.F
210 #================================================
211 # Set comipiler flags for different sourcefiles
212 #================================================
213 if (Fortran_COMPILER_NAME STREQUAL "ifort")
214 set(FFLAGS0 "-ip -w" )
215 set(FFLAGS1 "-w -g -d2 -CA -CB" )
216 set(FFLAGS2 "-w -g -00 ")
217 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
218 set(FFLAGS3 "-w -ipo " )
219 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
220 set(FFLAGS0 "-std=legacy -I. " )
221 set(FFLAGS1 "-std=legacy -g -I. " )
222 set(FFLAGS2 "-std=legacy -I. ")
223 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
224 set(FFLAGS3 "-std=legacy -I. " )
225 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
228 # Add MPI compiler flags
230 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
231 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
232 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
233 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
234 endif(UNRES_WITH_MPI)
236 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
237 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
238 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
239 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
241 #=========================================
242 # Settings for GAB force field
243 #=========================================
244 if(UNRES_MD_FF STREQUAL "GAB" )
245 # set preprocesor flags
246 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
248 #=========================================
249 # Settings for E0LL2Y force field
250 #=========================================
251 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
252 # set preprocesor flags
253 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
254 endif(UNRES_MD_FF STREQUAL "GAB")
257 set(CPPFLAGS "${CPPFLAGS} -DDFA")
260 #=========================================
261 # System specific flags
262 #=========================================
263 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
264 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
265 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
267 #=========================================
268 # Compiler specific flags
269 #=========================================
271 if (Fortran_COMPILER_NAME STREQUAL "ifort")
272 # Add ifort preprocessor flags
273 set(CPPFLAGS "${CPPFLAGS} -DPGI")
274 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
275 # Add new gfortran flags
276 set(CPPFLAGS "${CPPFLAGS} -DG77")
277 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
278 # Add old gfortran flags
279 set(CPPFLAGS "${CPPFLAGS} -DG77")
280 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
282 #=========================================
283 # Add MPI preprocessor flags
284 #=========================================
286 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
287 endif(UNRES_WITH_MPI)
289 #=========================================
290 # Add 64-bit specific preprocessor flags
291 #=========================================
292 if (architektura STREQUAL "64")
293 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
294 endif (architektura STREQUAL "64")
296 #=========================================
297 # Apply preprocesor flags to *.F files
298 #=========================================
299 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
302 #========================================
303 # Setting binary name
304 #========================================
308 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
310 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
315 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_DFA.exe")
317 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
319 endif(UNRES_WITH_MPI)
321 #=========================================
322 # cinfo.f workaround for cmake
323 #=========================================
324 # get the current date
328 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
330 "C CMake generated file
332 include 'COMMON.IOUNITS'
333 write(iout,*)'++++ Compile info ++++'
334 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
337 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
338 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
339 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
340 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
341 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
342 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
343 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
346 " write(iout,*)'++++ End of compile info ++++'
351 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
353 #=========================================
354 # Set full unres MD sources
355 #=========================================
356 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
359 #=========================================
361 #=========================================
362 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
363 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
364 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
365 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
368 #=========================================
370 #=========================================
371 # link MPI library (libmpich.a)
373 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
374 endif(UNRES_WITH_MPI)
376 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
377 target_link_libraries( UNRES_BIN-MD xdrf )
379 #=========================================
381 #=========================================
382 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
384 #=========================================
386 #=========================================
388 #-- Copy all the data files from the test directory into the source directory
389 #SET(UNRES_TEST_FILES
393 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
394 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
395 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
396 # ADD_CUSTOM_COMMAND (
397 # TARGET ${UNRES_BIN}
399 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
401 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
403 #=========================================
404 # Generate data test files
405 #=========================================
407 #=========================================
409 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
413 #-----------------------------------------------------------------------------
414 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
415 #-----------------------------------------------------------------------------
416 DD=${CMAKE_SOURCE_DIR}/PARAM
417 export BONDPAR=$DD/bond.parm
418 export THETPAR=$DD/thetaml.5parm
419 export ROTPAR=$DD/scgauss.parm
420 export TORPAR=$DD/torsion_631Gdp.parm
421 export TORDPAR=$DD/torsion_double_631Gdp.parm
422 export ELEPAR=$DD/electr_631Gdp.parm
423 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
424 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
425 export SCPPAR=$DD/scp.parm
426 export SCCORPAR=$DD/sccor_pdb_shelly.dat
427 export PATTERN=$DD/patterns.cart
428 #-----------------------------------------------------------------------------
433 # File permissions workaround
435 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
436 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
437 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
442 #=========================================
444 #=========================================
446 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
448 SEED=-1111333 MD ONE_LETTER rescale_mode=2
449 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
450 reset_moment=1000 reset_vel=1000
451 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
452 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
453 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
454 WVDWPP=0.11371 WHPB=1.00000 &
455 CUTOFF=7.00000 WCORR4=0.00000
460 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
462 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
464 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
466 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
473 if(NOT UNRES_WITH_MPI)
475 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
477 else(NOT UNRES_WITH_MPI)
480 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
482 endif(NOT UNRES_WITH_MPI)