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_DFA_SRC0 ${UNRES_MD_DFA_SRC0} prng.f )
86 elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
87 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
89 set(UNRES_MD_DFA_SRC0 ${UNRES_MD_DFA_SRC0} prng_32.F )
90 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
94 energy_p_new_barrier.F
95 energy_p_new-sep_barrier.F
98 set(UNRES_MD_DFA_PP_SRC
106 energy_p_new_barrier.F
107 energy_p_new-sep_barrier.F
142 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
143 set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
144 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
146 #================================================
147 # Set comipiler flags for different sourcefiles
148 #================================================
149 if (Fortran_COMPILER_NAME STREQUAL "ifort")
150 set(FFLAGS0 "-ip -w" )
151 set(FFLAGS1 "-w -g -d2 -CA -CB" )
152 set(FFLAGS2 "-w -g -00 ")
153 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
154 set(FFLAGS3 "-w -ipo " )
155 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
156 set(FFLAGS0 "-std=legacy -I. " )
157 set(FFLAGS1 "-std=legacy -g -I. " )
158 set(FFLAGS2 "-std=legacy -I. ")
159 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
160 set(FFLAGS3 "-std=legacy -I. " )
161 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
164 # Add MPI compiler flags
166 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
167 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
168 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
169 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
170 endif(UNRES_WITH_MPI)
172 set_property(SOURCE ${UNRES_MD_DFA_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
173 #set_property(SOURCE ${UNRES_MD_DFA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
174 #set_property(SOURCE ${UNRES_MD_DFA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
175 set_property(SOURCE ${UNRES_MD_DFA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
177 #=========================================
178 # Settings for GAB force field
179 #=========================================
180 if(UNRES_MD_FF STREQUAL "GAB" )
181 # set preprocesor flags
182 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
184 #=========================================
185 # Settings for E0LL2Y force field
186 #=========================================
187 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
188 # set preprocesor flags
189 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
190 endif(UNRES_MD_FF STREQUAL "GAB")
192 #=========================================
193 # System specific flags
194 #=========================================
195 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
196 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
197 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
199 #=========================================
200 # Compiler specific flags
201 #=========================================
203 if (Fortran_COMPILER_NAME STREQUAL "ifort")
204 # Add ifort preprocessor flags
205 set(CPPFLAGS "${CPPFLAGS} -DPGI")
206 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
207 # Add new gfortran flags
208 set(CPPFLAGS "${CPPFLAGS} -DG77")
209 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
210 # Add old gfortran flags
211 set(CPPFLAGS "${CPPFLAGS} -DG77")
212 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
214 #=========================================
215 # Add MPI preprocessor flags
216 #=========================================
218 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
219 endif(UNRES_WITH_MPI)
221 #=========================================
222 # Apply preprocesor flags to *.F files
223 #=========================================
224 set_property(SOURCE ${UNRES_MD_DFA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
227 #========================================
228 # Setting binary name
229 #========================================
232 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
235 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
236 endif(UNRES_WITH_MPI)
238 #=========================================
239 # cinfo.f workaround for cmake
240 #=========================================
241 # get the current date
245 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
247 "C CMake generated file
249 include 'COMMON.IOUNITS'
250 write(iout,*)'++++ Compile info ++++'
251 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
254 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
255 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
256 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
257 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
258 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
259 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
260 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
263 " write(iout,*)'++++ End of compile info ++++'
268 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
270 #=========================================
271 # Set full unres MD sources
272 #=========================================
273 set(UNRES_MD_DFA_SRCS ${UNRES_MD_DFA_SRC0} ${UNRES_MD_DFA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
276 #=========================================
278 #=========================================
279 add_executable(UNRES_BIN-MD-DFA ${UNRES_MD_DFA_SRCS} )
280 set_target_properties(UNRES_BIN-MD-DFA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
281 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
282 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
285 #=========================================
287 #=========================================
288 # link MPI library (libmpich.a)
290 target_link_libraries( UNRES_BIN-MD-DFA ${MPIF_LIBRARIES} )
291 endif(UNRES_WITH_MPI)
293 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
294 target_link_libraries( UNRES_BIN-MD-DFA xdrf )
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 ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
325 #-----------------------------------------------------------------------------
326 UNRES_BIN=./${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=$DD/rotcorr_AM1.parm
339 export PATTERN=$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_DFA_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
389 else(NOT UNRES_WITH_MPI)
392 add_test(NAME UNRES_MD_DFA_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
394 endif(NOT UNRES_WITH_MPI)