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. " )
164 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
165 set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
166 set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " )
167 set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
168 set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
169 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
172 # Add MPI compiler flags
174 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
175 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
176 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
177 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
178 endif(UNRES_WITH_MPI)
180 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
181 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
182 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
183 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
185 #=========================================
186 # Settings for GAB force field
187 #=========================================
188 if(UNRES_MD_FF STREQUAL "GAB" )
189 # set preprocesor flags
190 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
192 #=========================================
193 # Settings for E0LL2Y force field
194 #=========================================
195 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
196 # set preprocesor flags
197 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
198 endif(UNRES_MD_FF STREQUAL "GAB")
200 #=========================================
201 # System specific flags
202 #=========================================
203 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
204 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
205 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
207 #=========================================
208 # Compiler specific flags
209 #=========================================
211 if (Fortran_COMPILER_NAME STREQUAL "ifort")
212 # Add ifort preprocessor flags
213 set(CPPFLAGS "${CPPFLAGS} -DPGI")
214 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
215 # Add new gfortran flags
216 set(CPPFLAGS "${CPPFLAGS} -DG77")
217 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
218 # Add old gfortran flags
219 set(CPPFLAGS "${CPPFLAGS} -DG77")
220 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
221 # Add old gfortran flags
222 set(CPPFLAGS "${CPPFLAGS} -DG77")
223 else(Fortran_COMPILER_NAME STREQUAL "ifort")
224 # Default preprocessor flag
225 set(CPPFLAGS "${CPPFLAGS} -DPGI")
226 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
228 #=========================================
229 # Add MPI preprocessor flags
230 #=========================================
232 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
233 endif(UNRES_WITH_MPI)
235 #=========================================
236 # Apply preprocesor flags to *.F files
237 #=========================================
238 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
241 #========================================
242 # Setting binary name
243 #========================================
246 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
249 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
250 endif(UNRES_WITH_MPI)
252 #=========================================
253 # cinfo.f workaround for cmake
254 #=========================================
255 # get the current date
259 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
261 "C CMake generated file
263 include 'COMMON.IOUNITS'
264 write(iout,*)'++++ Compile info ++++'
265 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
268 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
269 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
270 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
271 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
272 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
273 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
274 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
277 " write(iout,*)'++++ End of compile info ++++'
282 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
284 #=========================================
285 # Set full unres MD sources
286 #=========================================
287 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
290 #=========================================
292 #=========================================
293 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
294 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
295 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
296 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
299 #=========================================
301 #=========================================
302 # link MPI library (libmpich.a)
304 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
305 endif(UNRES_WITH_MPI)
307 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
308 target_link_libraries( UNRES_BIN-MD xdrf )
310 #=========================================
312 #=========================================
314 #-- Copy all the data files from the test directory into the source directory
315 #SET(UNRES_TEST_FILES
319 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
320 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
321 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
322 # ADD_CUSTOM_COMMAND (
323 # TARGET ${UNRES_BIN}
325 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
327 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
329 #=========================================
330 # Generate data test files
331 #=========================================
333 #=========================================
335 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
339 #-----------------------------------------------------------------------------
340 UNRES_BIN=./${UNRES_BIN}
341 #-----------------------------------------------------------------------------
342 DD=${CMAKE_SOURCE_DIR}/PARAM
343 export BONDPAR=$DD/bond.parm
344 export THETPAR=$DD/thetaml.5parm
345 export ROTPAR=$DD/scgauss.parm
346 export TORPAR=$DD/torsion_631Gdp.parm
347 export TORDPAR=$DD/torsion_double_631Gdp.parm
348 export ELEPAR=$DD/electr_631Gdp.parm
349 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
350 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
351 export SCPPAR=$DD/scp.parm
352 export SCCORPAR=$DD/sccor_pdb_shelly.dat
353 export PATTERN=$DD/patterns.cart
354 #-----------------------------------------------------------------------------
359 # File permissions workaround
361 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
362 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
363 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
368 #=========================================
370 #=========================================
372 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
374 SEED=-1111333 MD ONE_LETTER rescale_mode=2
375 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
376 reset_moment=1000 reset_vel=1000
377 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
378 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
379 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
380 WVDWPP=0.11371 WHPB=1.00000 &
381 CUTOFF=7.00000 WCORR4=0.00000
386 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
388 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
390 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
392 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
399 if(NOT UNRES_WITH_MPI)
401 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
403 else(NOT UNRES_WITH_MPI)
406 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
408 endif(NOT UNRES_WITH_MPI)