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 ${UNRES_MD_PP_SRC} prng_32.F)
147 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
149 #================================================
150 # Set comipiler flags for different sourcefiles
151 #================================================
152 if (Fortran_COMPILER_NAME STREQUAL "ifort")
153 set(FFLAGS0 "-ip -w" )
154 set(FFLAGS1 "-w -g -d2 -CA -CB" )
155 set(FFLAGS2 "-w -g -00 ")
156 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
157 set(FFLAGS3 "-w -ipo " )
158 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
159 set(FFLAGS0 "-std=legacy -I. " )
160 set(FFLAGS1 "-std=legacy -g -I. " )
161 set(FFLAGS2 "-std=legacy -I. ")
162 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
163 set(FFLAGS3 "-std=legacy -I. " )
164 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
167 # Add MPI compiler flags
169 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
170 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
171 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
172 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
173 endif(UNRES_WITH_MPI)
175 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
176 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
177 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
178 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
180 #=========================================
181 # Settings for GAB force field
182 #=========================================
183 if(UNRES_MD_FF STREQUAL "GAB" )
184 # set preprocesor flags
185 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
187 #=========================================
188 # Settings for E0LL2Y force field
189 #=========================================
190 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
191 # set preprocesor flags
192 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
193 endif(UNRES_MD_FF STREQUAL "GAB")
195 #=========================================
196 # System specific flags
197 #=========================================
198 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
199 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
200 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
202 #=========================================
203 # Compiler specific flags
204 #=========================================
206 if (Fortran_COMPILER_NAME STREQUAL "ifort")
207 # Add ifort preprocessor flags
208 set(CPPFLAGS "${CPPFLAGS} -DPGI")
209 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
210 # Add new gfortran flags
211 set(CPPFLAGS "${CPPFLAGS} -DG77")
212 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
213 # Add old gfortran flags
214 set(CPPFLAGS "${CPPFLAGS} -DG77")
215 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
217 #=========================================
218 # Add MPI preprocessor flags
219 #=========================================
221 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
222 endif(UNRES_WITH_MPI)
224 #=========================================
225 # Apply preprocesor flags to *.F files
226 #=========================================
227 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
230 #========================================
231 # Setting binary name
232 #========================================
235 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
238 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
239 endif(UNRES_WITH_MPI)
241 #=========================================
242 # cinfo.f workaround for cmake
243 #=========================================
244 # get the current date
248 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
250 "C CMake generated file
252 include 'COMMON.IOUNITS'
253 write(iout,*)'++++ Compile info ++++'
254 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
257 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
258 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
259 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
260 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
261 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
262 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
263 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
266 " write(iout,*)'++++ End of compile info ++++'
271 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
273 #=========================================
274 # Set full unres MD sources
275 #=========================================
276 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
279 #=========================================
281 #=========================================
282 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
283 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
284 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
285 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
288 #=========================================
290 #=========================================
291 # link MPI library (libmpich.a)
293 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
294 endif(UNRES_WITH_MPI)
296 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
297 target_link_libraries( UNRES_BIN-MD xdrf )
299 #=========================================
301 #=========================================
303 #-- Copy all the data files from the test directory into the source directory
304 #SET(UNRES_TEST_FILES
308 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
309 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
310 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
311 # ADD_CUSTOM_COMMAND (
312 # TARGET ${UNRES_BIN}
314 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
316 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
318 #=========================================
319 # Generate data test files
320 #=========================================
322 #=========================================
324 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
328 #-----------------------------------------------------------------------------
329 UNRES_BIN=./${UNRES_BIN}
330 #-----------------------------------------------------------------------------
331 DD=${CMAKE_SOURCE_DIR}/PARAM
332 export BONDPAR=$DD/bond.parm
333 export THETPAR=$DD/thetaml.5parm
334 export ROTPAR=$DD/scgauss.parm
335 export TORPAR=$DD/torsion_631Gdp.parm
336 export TORDPAR=$DD/torsion_double_631Gdp.parm
337 export ELEPAR=$DD/electr_631Gdp.parm
338 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
339 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
340 export SCPPAR=$DD/scp.parm
341 export SCCORPAR=$DD/sccor_pdb_shelly.dat
342 export PATTERN=$DD/patterns.cart
343 #-----------------------------------------------------------------------------
348 # File permissions workaround
350 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
351 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
352 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
357 #=========================================
359 #=========================================
361 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
363 SEED=-1111333 MD ONE_LETTER rescale_mode=2
364 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
365 reset_moment=1000 reset_vel=1000
366 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
367 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
368 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
369 WVDWPP=0.11371 WHPB=1.00000 &
370 CUTOFF=7.00000 WCORR4=0.00000
375 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
377 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
379 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
381 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
388 if(NOT UNRES_WITH_MPI)
390 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
392 else(NOT UNRES_WITH_MPI)
395 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
397 endif(NOT UNRES_WITH_MPI)