2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
86 energy_p_new_barrier.F
87 energy_p_new-sep_barrier.F
97 energy_p_new_barrier.F
98 energy_p_new-sep_barrier.F
133 #================================================
134 # Set comipiler flags for different sourcefiles
135 #================================================
136 if (Fortran_COMPILER_NAME STREQUAL "ifort")
137 set(FFLAGS0 "-ip -w" )
138 set(FFLAGS1 "-w -g -d2 -CA -CB" )
139 set(FFLAGS2 "-w -g -00 ")
140 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
141 set(FFLAGS3 "-w -ipo " )
142 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
143 set(FFLAGS0 "-std=legacy -I. " )
144 set(FFLAGS1 "-std=legacy -g -I. " )
145 set(FFLAGS2 "-std=legacy -I. ")
146 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
147 set(FFLAGS3 "-std=legacy -I. " )
148 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
151 # Add MPI compiler flags
153 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
154 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
155 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
156 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
157 endif(UNRES_WITH_MPI)
159 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
160 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
161 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
162 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
164 #=========================================
165 # Settings for GAB force field
166 #=========================================
167 if(UNRES_MD_FF STREQUAL "GAB" )
168 # set preprocesor flags
169 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
171 #=========================================
172 # Settings for E0LL2Y force field
173 #=========================================
174 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
175 # set preprocesor flags
176 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
177 elseif(UNRES_MD_FF STREQUAL "4P")
178 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
179 endif(UNRES_MD_FF STREQUAL "GAB")
181 #=========================================
182 # System specific flags
183 #=========================================
184 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
185 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
186 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
188 #=========================================
189 # Compiler specific flags
190 #=========================================
192 if (Fortran_COMPILER_NAME STREQUAL "ifort")
193 # Add ifort preprocessor flags
194 set(CPPFLAGS "${CPPFLAGS} -DPGI")
195 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
196 # Add new gfortran flags
197 set(CPPFLAGS "${CPPFLAGS} -DG77")
198 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
199 # Add old gfortran flags
200 set(CPPFLAGS "${CPPFLAGS} -DG77")
201 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
203 #=========================================
204 # Add MPI preprocessor flags
205 #=========================================
207 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
208 endif(UNRES_WITH_MPI)
210 #=========================================
211 # Add 64-bit specific preprocessor flags
212 #=========================================
213 if (architektura STREQUAL "64")
214 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
215 endif (architektura STREQUAL "64")
217 #=========================================
218 # Apply preprocesor flags to *.F files
219 #=========================================
220 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
223 #========================================
224 # Setting binary name
225 #========================================
228 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
231 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
232 endif(UNRES_WITH_MPI)
234 #=========================================
235 # cinfo.f workaround for cmake
236 #=========================================
237 # get the current date
241 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
243 "C CMake generated file
245 include 'COMMON.IOUNITS'
246 write(iout,*)'++++ Compile info ++++'
247 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
250 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
251 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
252 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
253 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
254 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
255 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
256 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
259 " write(iout,*)'++++ End of compile info ++++'
264 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
266 #=========================================
267 # Set full unres MD sources
268 #=========================================
269 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
272 #=========================================
274 #=========================================
275 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
276 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
277 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
278 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
281 #=========================================
283 #=========================================
284 # link MPI library (libmpich.a)
286 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
287 endif(UNRES_WITH_MPI)
289 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
290 target_link_libraries( UNRES_BIN-MD xdrf )
292 #=========================================
294 #=========================================
295 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
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 ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
326 #-----------------------------------------------------------------------------
327 UNRES_BIN=${CMAKE_BINARY_DIR}/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
383 if(UNRES_MD_FF STREQUAL "E0LL2Y")
385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
386 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
388 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
389 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
391 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
392 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
394 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
395 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
397 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
398 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
400 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
401 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
403 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
404 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
406 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
407 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
409 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
410 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
413 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
414 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
417 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
420 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
421 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
422 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
426 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
427 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
430 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
431 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
432 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
437 #=========================================
438 # test_prota_E0LL2Y.sh
439 #=========================================
441 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
446 #-----------------------------------------------------------------------------
447 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
448 #-----------------------------------------------------------------------------
449 DD=${CMAKE_SOURCE_DIR}/PARAM
450 export BONDPAR=$DD/bond_AM1.parm
451 export THETPAR=$DD/theta_abinitio.parm
452 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
453 export TORPAR=$DD/torsion_631Gdp.parm
454 export TORDPAR=$DD/torsion_double_631Gdp.parm
455 export ELEPAR=$DD/electr_631Gdp.parm
456 export SIDEPAR=$DD/scinter_$POT.parm
457 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
458 export SCPPAR=$DD/scp.parm
459 export SCCORPAR=$DD/sccor_am1_pawel.dat
460 export THETPARPDB=$DD/thetaml.5parm
461 export ROTPARPDB=$DD/scgauss.parm
462 export PATTERN=$DD/patterns.cart
463 #-----------------------------------------------------------------------------
464 echo CTEST_FULL_OUTPUT
466 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
470 # File permissions workaround
472 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
473 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
474 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
477 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
482 #-----------------------------------------------------------------------------
483 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
484 #-----------------------------------------------------------------------------
485 DD=${CMAKE_SOURCE_DIR}/PARAM
486 export BONDPAR=$DD/bond_AM1.parm
487 export THETPAR=$DD/theta_abinitio.parm
488 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
489 export TORPAR=$DD/torsion_631Gdp.parm
490 export TORDPAR=$DD/torsion_double_631Gdp.parm
491 export ELEPAR=$DD/electr_631Gdp.parm
492 export SIDEPAR=$DD/scinter_$POT.parm
493 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
494 export SCPPAR=$DD/scp.parm
495 export SCCORPAR=$DD/sccor_am1_pawel.dat
496 export THETPARPDB=$DD/thetaml.5parm
497 export ROTPARPDB=$DD/scgauss.parm
498 export PATTERN=$DD/patterns.cart
499 #-----------------------------------------------------------------------------
500 echo CTEST_FULL_OUTPUT
501 mpiexec -np $3 $UNRES_BIN | grep -v traj1file
502 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
506 # File permissions workaround
508 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
509 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
510 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
514 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
520 if(NOT UNRES_WITH_MPI)
522 if(UNRES_MD_FF STREQUAL "GAB")
523 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
524 endif(UNRES_MD_FF STREQUAL "GAB")
526 if(UNRES_MD_FF STREQUAL "E0LL2Y")
527 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
528 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
529 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
530 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
531 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
532 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
533 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
534 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
535 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
537 else(NOT UNRES_WITH_MPI)
539 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
540 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
541 MESSAGE (STATUS "LAM MPI library detected")
542 set (boot_lam "-boot")
547 if(UNRES_MD_FF STREQUAL "GAB")
548 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
549 endif(UNRES_MD_FF STREQUAL "GAB")
551 if(UNRES_MD_FF STREQUAL "E0LL2Y")
552 add_test(NAME UNRES_ENE_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
553 add_test(NAME UNRES_MIN_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
554 add_test(NAME UNRES_MIN_INT COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
555 add_test(NAME UNRES_REGULAR COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
556 add_test(NAME UNRES_MD_microcanonical COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
557 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
558 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
559 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
560 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
561 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
563 endif(NOT UNRES_WITH_MPI)