2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
85 if(Fortran_COMPILER_NAME STREQUAL "ifort")
86 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
87 elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
88 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
89 elseif(Fortran_COMPILER_NAME STREQUAL "f95")
90 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
91 elseif(Fortran_COMPILER_NAME STREQUAL "gfortran")
92 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
94 set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
95 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
99 energy_p_new_barrier.F
100 energy_p_new-sep_barrier.F
110 energy_p_new_barrier.F
111 energy_p_new-sep_barrier.F
146 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
147 set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F)
148 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
150 #================================================
151 # Set comipiler flags for different sourcefiles
152 #================================================
153 if (Fortran_COMPILER_NAME STREQUAL "ifort")
154 set(FFLAGS0 "-ip -w" )
155 set(FFLAGS1 "-w -g -d2 -CA -CB" )
156 set(FFLAGS2 "-w -g -00 ")
157 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
158 set(FFLAGS3 "-w -ipo " )
159 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
160 set(FFLAGS0 "-std=legacy -I. " )
161 set(FFLAGS1 "-std=legacy -g -I. " )
162 set(FFLAGS2 "-std=legacy -I. ")
163 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
164 set(FFLAGS3 "-std=legacy -I. " )
165 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
168 # Add MPI compiler flags
170 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
171 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
172 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
173 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
174 endif(UNRES_WITH_MPI)
176 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
177 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
178 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
179 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
181 #=========================================
182 # Settings for GAB force field
183 #=========================================
184 if(UNRES_MD_FF STREQUAL "GAB" )
185 # set preprocesor flags
186 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
188 #=========================================
189 # Settings for E0LL2Y force field
190 #=========================================
191 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
192 # set preprocesor flags
193 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
194 endif(UNRES_MD_FF STREQUAL "GAB")
196 #=========================================
197 # System specific flags
198 #=========================================
199 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
200 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
201 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
203 #=========================================
204 # Compiler specific flags
205 #=========================================
207 if (Fortran_COMPILER_NAME STREQUAL "ifort")
208 # Add ifort preprocessor flags
209 set(CPPFLAGS "${CPPFLAGS} -DPGI")
210 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
211 # Add new gfortran flags
212 set(CPPFLAGS "${CPPFLAGS} -DG77")
213 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
214 # Add old gfortran flags
215 set(CPPFLAGS "${CPPFLAGS} -DG77")
216 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
218 #=========================================
219 # Add MPI preprocessor flags
220 #=========================================
222 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
223 endif(UNRES_WITH_MPI)
225 #=========================================
226 # Apply preprocesor flags to *.F files
227 #=========================================
228 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
231 #========================================
232 # Setting binary name
233 #========================================
236 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
239 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
240 endif(UNRES_WITH_MPI)
242 #=========================================
243 # cinfo.f workaround for cmake
244 #=========================================
245 # get the current date
249 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
251 "C CMake generated file
253 include 'COMMON.IOUNITS'
254 write(iout,*)'++++ Compile info ++++'
255 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
258 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
259 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
260 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
261 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
262 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
263 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
264 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
267 " write(iout,*)'++++ End of compile info ++++'
272 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
274 #=========================================
275 # Set full unres MD sources
276 #=========================================
277 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
280 #=========================================
282 #=========================================
283 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
284 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
285 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
286 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
289 #=========================================
291 #=========================================
292 # link MPI library (libmpich.a)
294 target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
295 endif(UNRES_WITH_MPI)
297 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
298 target_link_libraries( UNRES_BIN-MD xdrf )
300 #=========================================
302 #=========================================
304 #-- Copy all the data files from the test directory into the source directory
305 #SET(UNRES_TEST_FILES
309 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
310 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
311 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
312 # ADD_CUSTOM_COMMAND (
313 # TARGET ${UNRES_BIN}
315 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
317 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
319 #=========================================
320 # Generate data test files
321 #=========================================
323 #=========================================
325 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
329 #-----------------------------------------------------------------------------
330 UNRES_BIN=./${UNRES_BIN}
331 #-----------------------------------------------------------------------------
332 DD=${CMAKE_SOURCE_DIR}/PARAM
333 export BONDPAR=$DD/bond.parm
334 export THETPAR=$DD/thetaml.5parm
335 export ROTPAR=$DD/scgauss.parm
336 export TORPAR=$DD/torsion_631Gdp.parm
337 export TORDPAR=$DD/torsion_double_631Gdp.parm
338 export ELEPAR=$DD/electr_631Gdp.parm
339 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
340 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
341 export SCPPAR=$DD/scp.parm
342 export SCCORPAR=$DD/sccor_pdb_shelly.dat
343 export PATTERN=$DD/patterns.cart
344 #-----------------------------------------------------------------------------
349 # File permissions workaround
351 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
352 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
353 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
358 #=========================================
360 #=========================================
362 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
364 SEED=-1111333 MD ONE_LETTER rescale_mode=2
365 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
366 reset_moment=1000 reset_vel=1000
367 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
368 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
369 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
370 WVDWPP=0.11371 WHPB=1.00000 &
371 CUTOFF=7.00000 WCORR4=0.00000
376 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
378 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
380 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
382 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
389 if(NOT UNRES_WITH_MPI)
391 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
393 else(NOT UNRES_WITH_MPI)
396 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
398 endif(NOT UNRES_WITH_MPI)