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 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
284 #=========================================
285 # Add MPI preprocessor flags
286 #=========================================
288 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
289 endif(UNRES_WITH_MPI)
291 #=========================================
292 # Add 64-bit specific preprocessor flags
293 #=========================================
294 if (architektura STREQUAL "64")
295 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
296 endif (architektura STREQUAL "64")
298 #=========================================
299 # Apply preprocesor flags to *.F files
300 #=========================================
301 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
304 #========================================
305 # Setting binary name
306 #========================================
310 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
312 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
317 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_DFA.exe")
319 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
321 endif(UNRES_WITH_MPI)
323 #=========================================
324 # cinfo.f workaround for cmake
325 #=========================================
326 # get the current date
330 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
332 "C CMake generated file
334 include 'COMMON.IOUNITS'
335 write(iout,*)'++++ Compile info ++++'
336 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
339 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
340 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
341 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
342 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
343 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
344 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
345 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
348 " write(iout,*)'++++ End of compile info ++++'
353 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
355 #=========================================
356 # Set full unres MD sources
357 #=========================================
358 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
361 #=========================================
363 #=========================================
364 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
365 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
366 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
367 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
370 #=========================================
372 #=========================================
373 # link MPI library (libmpich.a)
375 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
376 endif(UNRES_WITH_MPI)
378 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
379 target_link_libraries( UNRES_BIN-MD xdrf )
381 #=========================================
383 #=========================================
384 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
386 #=========================================
388 #=========================================
390 #-- Copy all the data files from the test directory into the source directory
391 #SET(UNRES_TEST_FILES
395 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
396 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
397 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
398 # ADD_CUSTOM_COMMAND (
399 # TARGET ${UNRES_BIN}
401 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
403 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
405 #=========================================
406 # Generate data test files
407 #=========================================
409 #=========================================
411 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
415 #-----------------------------------------------------------------------------
416 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
417 #-----------------------------------------------------------------------------
418 DD=${CMAKE_SOURCE_DIR}/PARAM
419 export BONDPAR=$DD/bond.parm
420 export THETPAR=$DD/thetaml.5parm
421 export ROTPAR=$DD/scgauss.parm
422 export TORPAR=$DD/torsion_631Gdp.parm
423 export TORDPAR=$DD/torsion_double_631Gdp.parm
424 export ELEPAR=$DD/electr_631Gdp.parm
425 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
426 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
427 export SCPPAR=$DD/scp.parm
428 export SCCORPAR=$DD/sccor_pdb_shelly.dat
429 export PATTERN=$DD/patterns.cart
430 #-----------------------------------------------------------------------------
435 # File permissions workaround
437 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
438 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
439 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
444 #=========================================
446 #=========================================
448 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
450 SEED=-1111333 MD ONE_LETTER rescale_mode=2
451 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
452 reset_moment=1000 reset_vel=1000
453 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
454 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
455 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
456 WVDWPP=0.11371 WHPB=1.00000 &
457 CUTOFF=7.00000 WCORR4=0.00000
462 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
464 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
466 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
468 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
472 if(UNRES_MD_FF STREQUAL "E0LL2Y")
474 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
475 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
477 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
478 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
480 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
481 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
483 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
484 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
486 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
487 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
489 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
490 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
492 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
493 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
495 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
496 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
498 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
499 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
501 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
502 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
505 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
506 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
508 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
509 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
511 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
512 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
514 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
515 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
517 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
518 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
519 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
522 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
523 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
524 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
527 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
528 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
529 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
532 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
533 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
535 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
536 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
539 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
540 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
542 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
543 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
545 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
546 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
549 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
550 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
551 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
556 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology/
557 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
560 #=========================================
561 # test_prota_E0LL2Y.sh
562 #=========================================
564 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
569 #-----------------------------------------------------------------------------
570 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
571 #-----------------------------------------------------------------------------
572 DD=${CMAKE_SOURCE_DIR}/PARAM
573 export BONDPAR=$DD/bond_AM1.parm
574 export THETPAR=$DD/theta_abinitio.parm
575 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
576 export TORPAR=$DD/torsion_631Gdp.parm
577 export TORDPAR=$DD/torsion_double_631Gdp.parm
578 export ELEPAR=$DD/electr_631Gdp.parm
579 export SIDEPAR=$DD/scinter_$POT.parm
580 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
581 export SCPPAR=$DD/scp.parm
582 export SCCORPAR=$DD/sccor_am1_pawel.dat
583 export THETPARPDB=$DD/thetaml.5parm
584 export ROTPARPDB=$DD/scgauss.parm
585 export PATTERN=$DD/patterns.cart
586 #-----------------------------------------------------------------------------
587 echo CTEST_FULL_OUTPUT
589 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
593 # File permissions workaround
595 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
596 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
597 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
600 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
601 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
602 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
606 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
607 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
608 MESSAGE (STATUS "LAM MPI library detected")
609 set (boot_lam "-boot")
619 set (mpiexec "mpirun")
622 set (mpiexec "mpiexec")
626 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
631 #-----------------------------------------------------------------------------
632 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
633 #-----------------------------------------------------------------------------
634 DD=${CMAKE_SOURCE_DIR}/PARAM
635 export BONDPAR=$DD/bond_AM1.parm
636 export THETPAR=$DD/theta_abinitio.parm
637 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
638 export TORPAR=$DD/torsion_631Gdp.parm
639 export TORDPAR=$DD/torsion_double_631Gdp.parm
640 export ELEPAR=$DD/electr_631Gdp.parm
641 export SIDEPAR=$DD/scinter_$POT.parm
642 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
643 export SCPPAR=$DD/scp.parm
644 export SCCORPAR=$DD/sccor_am1_pawel.dat
645 export THETPARPDB=$DD/thetaml.5parm
646 export ROTPARPDB=$DD/scgauss.parm
647 export PATTERN=$DD/patterns.cart
648 #-----------------------------------------------------------------------------
649 echo CTEST_FULL_OUTPUT
650 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
651 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
655 # File permissions workaround
657 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
658 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
659 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
663 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
664 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
665 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
670 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
676 if(NOT UNRES_WITH_MPI)
678 if(UNRES_MD_FF STREQUAL "GAB")
679 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
680 endif(UNRES_MD_FF STREQUAL "GAB")
682 if(UNRES_MD_FF STREQUAL "E0LL2Y")
683 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
684 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
685 add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
687 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)
689 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
690 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
691 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
692 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
693 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
694 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
695 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
696 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
697 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
699 else(NOT UNRES_WITH_MPI)
702 if(UNRES_MD_FF STREQUAL "GAB")
703 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
704 endif(UNRES_MD_FF STREQUAL "GAB")
706 if(UNRES_MD_FF STREQUAL "E0LL2Y")
707 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
708 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
709 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
710 add_test(NAME UNRES_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
711 add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
712 add_test(NAME UNRES_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
714 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)
715 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 )
717 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
718 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
719 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
720 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
721 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
722 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
723 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
724 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
725 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
726 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
728 endif(NOT UNRES_WITH_MPI)