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 )
91 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
92 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
96 energy_p_new_barrier.F
97 energy_p_new-sep_barrier.F
107 energy_p_new_barrier.F
108 energy_p_new-sep_barrier.F
143 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
144 set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
145 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
147 #================================================
148 # Set comipiler flags for different sourcefiles
149 #================================================
150 if (Fortran_COMPILER_NAME STREQUAL "ifort")
151 set(FFLAGS0 "-ip -w" )
152 set(FFLAGS1 "-w -g -d2 -CA -CB" )
153 set(FFLAGS2 "-w -g -00 ")
154 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
155 set(FFLAGS3 "-w -ipo " )
156 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
157 set(FFLAGS0 "-std=legacy -I. " )
158 set(FFLAGS1 "-std=legacy -g -I. " )
159 set(FFLAGS2 "-std=legacy -I. ")
160 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
161 set(FFLAGS3 "-std=legacy -I. " )
162 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
165 # Add MPI compiler flags
167 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
168 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
169 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
170 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
171 endif(UNRES_WITH_MPI)
173 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
174 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
175 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
176 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
178 #=========================================
179 # Settings for GAB force field
180 #=========================================
181 if(UNRES_MD_FF STREQUAL "GAB" )
182 # set preprocesor flags
183 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
185 #=========================================
186 # Settings for E0LL2Y force field
187 #=========================================
188 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
189 # set preprocesor flags
190 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
191 endif(UNRES_MD_FF STREQUAL "GAB")
193 #=========================================
194 # System specific flags
195 #=========================================
196 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
197 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
198 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
200 #=========================================
201 # Compiler specific flags
202 #=========================================
204 if (Fortran_COMPILER_NAME STREQUAL "ifort")
205 # Add ifort preprocessor flags
206 set(CPPFLAGS "${CPPFLAGS} -DPGI")
207 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
208 # Add new gfortran flags
209 set(CPPFLAGS "${CPPFLAGS} -DG77")
210 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
211 # Add old gfortran flags
212 set(CPPFLAGS "${CPPFLAGS} -DG77")
213 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
215 #=========================================
216 # Add MPI preprocessor flags
217 #=========================================
219 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
220 endif(UNRES_WITH_MPI)
222 #=========================================
223 # Apply preprocesor flags to *.F files
224 #=========================================
225 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
228 #========================================
229 # Setting binary name
230 #========================================
233 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
236 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
237 endif(UNRES_WITH_MPI)
239 #=========================================
240 # cinfo.f workaround for cmake
241 #=========================================
242 # get the current date
246 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
248 "C CMake generated file
250 include 'COMMON.IOUNITS'
251 write(iout,*)'++++ Compile info ++++'
252 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
255 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
256 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
257 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
258 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
259 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
260 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
261 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
264 " write(iout,*)'++++ End of compile info ++++'
269 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
271 #=========================================
272 # Set full unres MD sources
273 #=========================================
274 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
277 #=========================================
279 #=========================================
280 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
281 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
282 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
283 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
286 #=========================================
288 #=========================================
289 # link MPI library (libmpich.a)
291 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
292 endif(UNRES_WITH_MPI)
294 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
295 target_link_libraries( UNRES_BIN-MD xdrf )
297 #=========================================
299 #=========================================
301 #-- Copy all the data files from the test directory into the source directory
302 #SET(UNRES_TEST_FILES
306 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
307 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
308 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
309 # ADD_CUSTOM_COMMAND (
310 # TARGET ${UNRES_BIN}
312 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
314 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
316 #=========================================
317 # Generate data test files
318 #=========================================
320 #=========================================
322 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
326 #-----------------------------------------------------------------------------
327 UNRES_BIN=./${UNRES_BIN}
328 #-----------------------------------------------------------------------------
329 DD=${CMAKE_SOURCE_DIR}/PARAM
330 export BONDPAR=$DD/bond.parm
331 export THETPAR=$DD/thetaml.5parm
332 export ROTPAR=$DD/scgauss.parm
333 export TORPAR=$DD/torsion_631Gdp.parm
334 export TORDPAR=$DD/torsion_double_631Gdp.parm
335 export ELEPAR=$DD/electr_631Gdp.parm
336 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
337 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
338 export SCPPAR=$DD/scp.parm
339 export SCCORPAR=$DD/sccor_pdb_shelly.dat
340 export PATTERN=$DD/patterns.cart
341 #-----------------------------------------------------------------------------
346 # File permissions workaround
348 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
349 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
350 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
355 #=========================================
357 #=========================================
359 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
361 SEED=-1111333 MD ONE_LETTER rescale_mode=2
362 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
363 reset_moment=1000 reset_vel=1000
364 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
365 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
366 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
367 WVDWPP=0.11371 WHPB=1.00000 &
368 CUTOFF=7.00000 WCORR4=0.00000
373 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
375 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
377 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
379 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
386 if(NOT UNRES_WITH_MPI)
388 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
390 else(NOT UNRES_WITH_MPI)
393 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
395 endif(NOT UNRES_WITH_MPI)