2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
163 energy_p_new_barrier.F
164 energy_p_new-sep_barrier.F
174 energy_p_new_barrier.F
175 energy_p_new-sep_barrier.F
210 #================================================
211 # Set comipiler flags for different sourcefiles
212 #================================================
213 if (Fortran_COMPILER_NAME STREQUAL "ifort")
214 set(FFLAGS0 "-ip -w" )
215 set(FFLAGS1 "-w -g -d2 -CA -CB" )
216 set(FFLAGS2 "-w -g -00 ")
217 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
218 set(FFLAGS3 "-w -ipo " )
219 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
220 set(FFLAGS0 "-std=legacy -I. " )
221 set(FFLAGS1 "-std=legacy -g -I. " )
222 set(FFLAGS2 "-std=legacy -I. ")
223 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
224 set(FFLAGS3 "-std=legacy -I. " )
225 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
228 # Add MPI compiler flags
230 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
231 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
232 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
233 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
234 endif(UNRES_WITH_MPI)
236 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
237 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
238 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
239 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
241 #=========================================
242 # Settings for GAB force field
243 #=========================================
244 if(UNRES_MD_FF STREQUAL "GAB" )
245 # set preprocesor flags
246 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
248 #=========================================
249 # Settings for E0LL2Y force field
250 #=========================================
251 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
252 # set preprocesor flags
253 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
254 elseif(UNRES_MD_FF STREQUAL "4P")
255 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
256 endif(UNRES_MD_FF STREQUAL "GAB")
259 set(CPPFLAGS "${CPPFLAGS} -DDFA")
262 #=========================================
263 # System specific flags
264 #=========================================
265 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
266 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
267 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
269 #=========================================
270 # Compiler specific flags
271 #=========================================
273 if (Fortran_COMPILER_NAME STREQUAL "ifort")
274 # Add ifort preprocessor flags
275 set(CPPFLAGS "${CPPFLAGS} -DPGI")
276 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
277 # Add new gfortran flags
278 set(CPPFLAGS "${CPPFLAGS} -DG77")
279 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
280 # Add old gfortran flags
281 set(CPPFLAGS "${CPPFLAGS} -DG77")
282 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
283 set(CPPFLAGS "${CPPFLAGS} -DPGI")
284 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
285 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
286 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
288 #=========================================
289 # Add MPI preprocessor flags
290 #=========================================
292 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
293 endif(UNRES_WITH_MPI)
295 #=========================================
296 # Add 64-bit specific preprocessor flags
297 #=========================================
298 if (architektura STREQUAL "64")
299 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
300 endif (architektura STREQUAL "64")
302 #=========================================
303 # Apply preprocesor flags to *.F files
304 #=========================================
305 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
308 #========================================
309 # Setting binary name
310 #========================================
314 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
316 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
321 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_DFA.exe")
323 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
325 endif(UNRES_WITH_MPI)
327 #=========================================
328 # cinfo.f workaround for cmake
329 #=========================================
330 # get the current date
334 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
336 "C CMake generated file
338 include 'COMMON.IOUNITS'
339 write(iout,*)'++++ Compile info ++++'
340 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
343 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
344 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
345 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
346 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
347 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
348 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
349 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
352 " write(iout,*)'++++ End of compile info ++++'
357 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
359 #=========================================
360 # Set full unres MD sources
361 #=========================================
362 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
365 #=========================================
367 #=========================================
368 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
369 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
370 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
371 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
374 #=========================================
376 #=========================================
377 # link MPI library (libmpich.a)
379 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
380 endif(UNRES_WITH_MPI)
382 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
383 target_link_libraries( UNRES_BIN-MD xdrf )
385 #=========================================
387 #=========================================
388 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
390 #=========================================
392 #=========================================
394 #-- Copy all the data files from the test directory into the source directory
395 #SET(UNRES_TEST_FILES
399 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
400 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
401 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
402 # ADD_CUSTOM_COMMAND (
403 # TARGET ${UNRES_BIN}
405 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
407 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
409 #=========================================
410 # Generate data test files
411 #=========================================
413 #=========================================
415 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
419 #-----------------------------------------------------------------------------
420 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
421 #-----------------------------------------------------------------------------
422 DD=${CMAKE_SOURCE_DIR}/PARAM
423 export BONDPAR=$DD/bond.parm
424 export THETPAR=$DD/thetaml.5parm
425 export ROTPAR=$DD/scgauss.parm
426 export TORPAR=$DD/torsion_631Gdp.parm
427 export TORDPAR=$DD/torsion_double_631Gdp.parm
428 export ELEPAR=$DD/electr_631Gdp.parm
429 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
430 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
431 export SCPPAR=$DD/scp.parm
432 export SCCORPAR=$DD/sccor_pdb_shelly.dat
433 export PATTERN=$DD/patterns.cart
434 #-----------------------------------------------------------------------------
439 # File permissions workaround
441 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
442 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
443 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
448 #=========================================
450 #=========================================
452 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
454 SEED=-1111333 MD ONE_LETTER rescale_mode=2
455 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
456 reset_moment=1000 reset_vel=1000
457 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
458 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
459 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
460 WVDWPP=0.11371 WHPB=1.00000 &
461 CUTOFF=7.00000 WCORR4=0.00000
466 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
468 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
470 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
472 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
476 if(UNRES_MD_FF STREQUAL "E0LL2Y")
478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
479 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
482 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
484 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
485 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
487 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
488 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
490 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
491 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
493 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
494 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
496 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
497 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
499 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
500 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
502 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
503 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
505 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
506 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
509 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
510 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
512 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
513 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
515 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
516 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
518 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
519 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
521 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
522 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
523 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
526 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
527 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
528 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
531 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
532 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
533 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
536 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
537 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
539 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
540 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
543 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
544 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
546 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
547 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
549 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
550 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
553 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
554 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
555 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
560 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology/
561 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
564 #=========================================
565 # test_prota_E0LL2Y.sh
566 #=========================================
568 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
573 #-----------------------------------------------------------------------------
574 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
575 #-----------------------------------------------------------------------------
576 DD=${CMAKE_SOURCE_DIR}/PARAM
577 export BONDPAR=$DD/bond_AM1.parm
578 export THETPAR=$DD/theta_abinitio.parm
579 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
580 export TORPAR=$DD/torsion_631Gdp.parm
581 export TORDPAR=$DD/torsion_double_631Gdp.parm
582 export ELEPAR=$DD/electr_631Gdp.parm
583 export SIDEPAR=$DD/scinter_$POT.parm
584 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
585 export SCPPAR=$DD/scp.parm
586 export SCCORPAR=$DD/sccor_am1_pawel.dat
587 export THETPARPDB=$DD/thetaml.5parm
588 export ROTPARPDB=$DD/scgauss.parm
589 export PATTERN=$DD/patterns.cart
590 #-----------------------------------------------------------------------------
591 echo CTEST_FULL_OUTPUT
593 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
597 # File permissions workaround
599 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
600 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
601 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
604 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
605 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
606 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
610 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
611 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
612 MESSAGE (STATUS "LAM MPI library detected")
613 set (boot_lam "-boot")
623 set (mpiexec "mpirun")
626 set (mpiexec "mpiexec")
630 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
635 #-----------------------------------------------------------------------------
636 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
637 #-----------------------------------------------------------------------------
638 DD=${CMAKE_SOURCE_DIR}/PARAM
639 export BONDPAR=$DD/bond_AM1.parm
640 export THETPAR=$DD/theta_abinitio.parm
641 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
642 export TORPAR=$DD/torsion_631Gdp.parm
643 export TORDPAR=$DD/torsion_double_631Gdp.parm
644 export ELEPAR=$DD/electr_631Gdp.parm
645 export SIDEPAR=$DD/scinter_$POT.parm
646 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
647 export SCPPAR=$DD/scp.parm
648 export SCCORPAR=$DD/sccor_am1_pawel.dat
649 export THETPARPDB=$DD/thetaml.5parm
650 export ROTPARPDB=$DD/scgauss.parm
651 export PATTERN=$DD/patterns.cart
652 #-----------------------------------------------------------------------------
653 echo CTEST_FULL_OUTPUT
654 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
655 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
659 # File permissions workaround
661 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
662 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
663 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
667 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
668 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
669 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
674 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
680 if(NOT UNRES_WITH_MPI)
682 if(UNRES_MD_FF STREQUAL "GAB")
683 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
684 endif(UNRES_MD_FF STREQUAL "GAB")
686 if(UNRES_MD_FF STREQUAL "E0LL2Y")
687 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
688 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
689 add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
691 add_test(NAME UNRES_CHECKGRAD_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
693 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
694 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
695 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
696 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
697 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
698 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
699 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
700 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
701 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
703 else(NOT UNRES_WITH_MPI)
706 if(UNRES_MD_FF STREQUAL "GAB")
707 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
708 endif(UNRES_MD_FF STREQUAL "GAB")
710 if(UNRES_MD_FF STREQUAL "E0LL2Y")
711 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
712 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
713 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
714 add_test(NAME UNRES_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
715 add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
716 add_test(NAME UNRES_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
718 add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
719 add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
721 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
722 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
723 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
724 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
725 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
726 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
727 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
728 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
729 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
730 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
732 endif(NOT UNRES_WITH_MPI)