2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
95 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
109 energy_p_new_barrier.F
110 energy_p_new-sep_barrier.F
156 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
157 set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
158 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
161 #================================================
162 # Set comipiler flags for different sourcefiles
163 #================================================
164 if (Fortran_COMPILER_NAME STREQUAL "ifort")
165 set(FFLAGS0 "-ip -w" )
166 set(FFLAGS1 "-w -g -d2 -CA -CB" )
167 set(FFLAGS2 "-w -g -00 ")
168 set(FFLAGS3 "-w -ipo " )
169 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
170 set(FFLAGS0 "-std=legacy -I. " )
171 set(FFLAGS1 "-std=legacy -g -I. " )
172 set(FFLAGS2 "-std=legacy -I. ")
173 set(FFLAGS3 "-std=legacy -I. " )
174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
177 # Add MPI compiler flags
179 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
180 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
181 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
182 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
183 endif(UNRES_WITH_MPI)
185 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
186 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
187 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
188 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
190 #=========================================
191 # Settings for GAB force field
192 #=========================================
193 if(UNRES_MD_FF STREQUAL "GAB" )
194 # set preprocesor flags
195 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
197 #=========================================
198 # Settings for E0LL2Y force field
199 #=========================================
200 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
201 # set preprocesor flags
202 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
203 elseif(UNRES_MD_FF STREQUAL "4P")
204 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
205 endif(UNRES_MD_FF STREQUAL "GAB")
208 #=========================================
209 # System specific flags
210 #=========================================
211 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
212 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
213 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
216 #=========================================
217 # Compiler specific flags
218 #=========================================
220 if (Fortran_COMPILER_NAME STREQUAL "ifort")
221 # Add ifort preprocessor flags
222 set(CPPFLAGS "${CPPFLAGS} -DPGI")
223 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
224 # Add new gfortran flags
225 set(CPPFLAGS "${CPPFLAGS} -DG77")
226 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
227 # Add old gfortran flags
228 set(CPPFLAGS "${CPPFLAGS} -DG77")
229 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
232 #=========================================
233 # Add MPI preprocessor flags
234 #=========================================
236 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
237 endif(UNRES_WITH_MPI)
240 #=========================================
241 # add 64-bit specific preprocessor flags
242 #=========================================
243 if (architektura STREQUAL "64")
244 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
245 endif (architektura STREQUAL "64")
249 # Apply preprocesor flags to *.F files
250 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
252 # Apply preprocesor flags to proc_proc.c
253 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
256 #========================================
257 # Setting binary name
258 #========================================
261 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
264 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
265 endif(UNRES_WITH_MPI)
267 #=========================================
268 # cinfo.f workaround for cmake
269 #=========================================
270 # get the current date
273 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
275 "C CMake generated file
277 include 'COMMON.IOUNITS'
278 write(iout,*)'++++ Compile info ++++'
279 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
282 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
283 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
284 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
285 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
286 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
287 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
288 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
291 " write(iout,*)'++++ End of compile info ++++'
297 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
299 #=========================================
300 # Set full unres MD-M sources
301 #=========================================
302 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
304 #=========================================
306 #=========================================
307 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
308 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
309 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
310 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
312 #=========================================
314 #=========================================
315 # link MPI library (libmpich.a)
317 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
318 endif(UNRES_WITH_MPI)
320 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
321 target_link_libraries( UNRES_BIN-MD-M xdrf )
323 #=========================================
325 #=========================================
326 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
328 #=========================================
330 #=========================================
332 #=========================================
333 # Generate data test files
334 #=========================================
336 #=========================================
338 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
342 #-----------------------------------------------------------------------------
343 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
344 #-----------------------------------------------------------------------------
345 DD=${CMAKE_SOURCE_DIR}/PARAM
346 export BONDPAR=$DD/bond.parm
347 export THETPAR=$DD/thetaml.5parm
348 export ROTPAR=$DD/scgauss.parm
349 export TORPAR=$DD/torsion_631Gdp.parm
350 export TORDPAR=$DD/torsion_double_631Gdp.parm
351 export ELEPAR=$DD/electr_631Gdp.parm
352 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
353 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
354 export SCPPAR=$DD/scp.parm
355 export SCCORPAR=$DD/sccor_pdb_shelly.dat
356 export PATTERN=$DD/patterns.cart
357 #-----------------------------------------------------------------------------
362 # File permissions workaround
364 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
365 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
366 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
371 #=========================================
373 #=========================================
375 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
377 SEED=-1111333 MD ONE_LETTER rescale_mode=2
378 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
379 reset_moment=1000 reset_vel=1000
380 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
381 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
382 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
383 WVDWPP=0.11371 WHPB=1.00000 &
384 CUTOFF=7.00000 WCORR4=0.00000
389 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
391 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
393 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
395 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
399 if(UNRES_MD_FF STREQUAL "E0LL2Y")
401 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
402 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
404 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
405 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
408 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
410 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
411 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
413 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
414 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
417 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
419 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
420 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
422 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
423 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
426 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
429 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
430 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
432 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
433 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
436 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
437 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
438 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
441 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
442 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
443 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
446 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
447 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
448 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
453 #=========================================
454 # test_prota_E0LL2Y.sh
455 #=========================================
457 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
462 #-----------------------------------------------------------------------------
463 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
464 #-----------------------------------------------------------------------------
465 DD=${CMAKE_SOURCE_DIR}/PARAM
466 export BONDPAR=$DD/bond_AM1.parm
467 export THETPAR=$DD/theta_abinitio.parm
468 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
469 export TORPAR=$DD/torsion_631Gdp.parm
470 export TORDPAR=$DD/torsion_double_631Gdp.parm
471 export ELEPAR=$DD/electr_631Gdp.parm
472 export SIDEPAR=$DD/scinter_$POT.parm
473 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
474 export SCPPAR=$DD/scp.parm
475 export SCCORPAR=$DD/sccor_am1_pawel.dat
476 export THETPARPDB=$DD/thetaml.5parm
477 export ROTPARPDB=$DD/scgauss.parm
478 export PATTERN=$DD/patterns.cart
479 #-----------------------------------------------------------------------------
480 echo CTEST_FULL_OUTPUT
482 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
486 # File permissions workaround
488 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
489 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
490 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
493 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
498 #-----------------------------------------------------------------------------
499 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
500 #-----------------------------------------------------------------------------
501 DD=${CMAKE_SOURCE_DIR}/PARAM
502 export BONDPAR=$DD/bond_AM1.parm
503 export THETPAR=$DD/theta_abinitio.parm
504 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
505 export TORPAR=$DD/torsion_631Gdp.parm
506 export TORDPAR=$DD/torsion_double_631Gdp.parm
507 export ELEPAR=$DD/electr_631Gdp.parm
508 export SIDEPAR=$DD/scinter_$POT.parm
509 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
510 export SCPPAR=$DD/scp.parm
511 export SCCORPAR=$DD/sccor_am1_pawel.dat
512 export THETPARPDB=$DD/thetaml.5parm
513 export ROTPARPDB=$DD/scgauss.parm
514 export PATTERN=$DD/patterns.cart
515 #-----------------------------------------------------------------------------
516 echo CTEST_FULL_OUTPUT
517 mpiexec -np $3 $UNRES_BIN | grep -v traj1file
518 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
522 # File permissions workaround
524 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
525 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
526 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
530 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
536 if(NOT UNRES_WITH_MPI)
538 if(UNRES_MD_FF STREQUAL "GAB")
539 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
540 endif(UNRES_MD_FF STREQUAL "GAB")
542 if(UNRES_MD_FF STREQUAL "E0LL2Y")
543 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
544 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
545 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
546 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
547 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
548 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
550 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
551 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
552 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
554 else(NOT UNRES_WITH_MPI)
556 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
557 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
558 MESSAGE (STATUS "LAM MPI library detected")
559 set (boot_lam "-boot")
564 if(UNRES_MD_FF STREQUAL "GAB")
565 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND mpiexec ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
566 endif(UNRES_MD_FF STREQUAL "GAB")
568 if(UNRES_MD_FF STREQUAL "E0LL2Y")
569 add_test(NAME UNRES_M_ENE_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
570 add_test(NAME UNRES_M_MIN_prota COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
571 add_test(NAME UNRES_M_MIN_INT COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
572 add_test(NAME UNRES_M_REGULAR COMMAND mpiexec ${boot_lam} -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
573 add_test(NAME UNRES_M_MD_microcanonical COMMAND mpiexec ${boot_lam} -np 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
574 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
575 # no NH in src_MD-M code
576 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
577 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
578 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
579 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
581 endif(NOT UNRES_WITH_MPI)