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
211 #================================================
212 # Set comipiler flags for different sourcefiles
213 #================================================
214 if (Fortran_COMPILER_NAME STREQUAL "ifort")
215 set(FFLAGS0 "-ip -w" )
216 set(FFLAGS1 "-w -g -d2 -CA -CB" )
217 set(FFLAGS2 "-w -g -00 ")
218 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
219 set(FFLAGS3 "-w -ipo " )
220 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
221 set(FFLAGS0 "-std=legacy -I. " )
222 set(FFLAGS1 "-std=legacy -g -I. " )
223 set(FFLAGS2 "-std=legacy -I. ")
224 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
225 set(FFLAGS3 "-std=legacy -I. " )
226 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
229 # Add MPI compiler flags
231 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
232 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
233 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
234 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
235 endif(UNRES_WITH_MPI)
237 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
238 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
239 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
240 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
242 #=========================================
243 # Settings for GAB force field
244 #=========================================
245 if(UNRES_MD_FF STREQUAL "GAB" )
246 # set preprocesor flags
247 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
249 #=========================================
250 # Settings for E0LL2Y force field
251 #=========================================
252 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
253 # set preprocesor flags
254 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
255 elseif(UNRES_MD_FF STREQUAL "4P")
256 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
257 endif(UNRES_MD_FF STREQUAL "GAB")
260 set(CPPFLAGS "${CPPFLAGS} -DDFA")
263 #=========================================
264 # System specific flags
265 #=========================================
266 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
267 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
268 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
270 #=========================================
271 # Compiler specific flags
272 #=========================================
274 if (Fortran_COMPILER_NAME STREQUAL "ifort")
275 # Add ifort preprocessor flags
276 set(CPPFLAGS "${CPPFLAGS} -DPGI")
277 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
278 # Add new gfortran flags
279 set(CPPFLAGS "${CPPFLAGS} -DG77")
280 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
281 # Add old gfortran flags
282 set(CPPFLAGS "${CPPFLAGS} -DG77")
283 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
284 set(CPPFLAGS "${CPPFLAGS} -DPGI")
285 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
286 list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
287 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
289 #=========================================
290 # Add MPI preprocessor flags
291 #=========================================
293 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
294 endif(UNRES_WITH_MPI)
296 #=========================================
297 # Add 64-bit specific preprocessor flags
298 #=========================================
299 if (architektura STREQUAL "64")
300 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
301 endif (architektura STREQUAL "64")
303 #=========================================
304 # Apply preprocesor flags to *.F files
305 #=========================================
306 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
309 #========================================
310 # Setting binary name
311 #========================================
315 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
317 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
322 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_DFA.exe")
324 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
326 endif(UNRES_WITH_MPI)
328 #=========================================
329 # cinfo.f workaround for cmake
330 #=========================================
331 # get the current date
335 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
337 "C CMake generated file
339 include 'COMMON.IOUNITS'
340 write(iout,*)'++++ Compile info ++++'
341 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
344 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
345 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
346 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
347 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
348 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
349 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
350 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
353 " write(iout,*)'++++ End of compile info ++++'
358 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
360 #=========================================
361 # Set full unres MD sources
362 #=========================================
363 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
366 #=========================================
368 #=========================================
369 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
370 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
371 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
372 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
375 #=========================================
377 #=========================================
378 # link MPI library (libmpich.a)
380 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
381 endif(UNRES_WITH_MPI)
383 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
384 target_link_libraries( UNRES_BIN-MD xdrf )
386 #=========================================
388 #=========================================
389 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
391 #=========================================
393 #=========================================
395 #-- Copy all the data files from the test directory into the source directory
396 #SET(UNRES_TEST_FILES
400 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
401 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
402 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
403 # ADD_CUSTOM_COMMAND (
404 # TARGET ${UNRES_BIN}
406 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
408 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
410 #=========================================
411 # Generate data test files
412 #=========================================
414 #=========================================
416 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
420 #-----------------------------------------------------------------------------
421 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
422 #-----------------------------------------------------------------------------
423 DD=${CMAKE_SOURCE_DIR}/PARAM
424 export BONDPAR=$DD/bond.parm
425 export THETPAR=$DD/thetaml.5parm
426 export ROTPAR=$DD/scgauss.parm
427 export TORPAR=$DD/torsion_631Gdp.parm
428 export TORDPAR=$DD/torsion_double_631Gdp.parm
429 export ELEPAR=$DD/electr_631Gdp.parm
430 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
431 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
432 export SCPPAR=$DD/scp.parm
433 export SCCORPAR=$DD/sccor_pdb_shelly.dat
434 export PATTERN=$DD/patterns.cart
435 #-----------------------------------------------------------------------------
440 # File permissions workaround
442 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
443 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
444 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
449 #=========================================
451 #=========================================
453 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
455 SEED=-1111333 MD ONE_LETTER rescale_mode=2
456 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
457 reset_moment=1000 reset_vel=1000
458 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
459 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
460 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
461 WVDWPP=0.11371 WHPB=1.00000 &
462 CUTOFF=7.00000 WCORR4=0.00000
467 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
469 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
471 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
473 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
477 if(UNRES_MD_FF STREQUAL "E0LL2Y")
479 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
480 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
482 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
483 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
485 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp
486 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
488 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
489 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
491 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
492 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
494 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
495 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
497 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
498 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
500 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
501 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
503 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
504 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
506 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
507 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
510 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
511 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
513 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
514 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
516 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
517 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
519 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
520 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
522 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
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_fit_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/matplotlib_hist.py
533 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
534 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
537 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
538 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
540 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
541 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
544 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
545 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
547 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
548 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
550 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
551 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
554 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh
555 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
556 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
561 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology/
562 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
565 #=========================================
566 # test_prota_E0LL2Y.sh
567 #=========================================
569 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
574 #-----------------------------------------------------------------------------
575 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
576 #-----------------------------------------------------------------------------
577 DD=${CMAKE_SOURCE_DIR}/PARAM
578 export BONDPAR=$DD/bond_AM1.parm
579 export THETPAR=$DD/theta_abinitio.parm
580 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
581 export TORPAR=$DD/torsion_631Gdp.parm
582 export TORDPAR=$DD/torsion_double_631Gdp.parm
583 export ELEPAR=$DD/electr_631Gdp.parm
584 export SIDEPAR=$DD/scinter_$POT.parm
585 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
586 export SCPPAR=$DD/scp.parm
587 export SCCORPAR=$DD/sccor_am1_pawel.dat
588 export THETPARPDB=$DD/thetaml.5parm
589 export ROTPARPDB=$DD/scgauss.parm
590 export PATTERN=$DD/patterns.cart
591 #-----------------------------------------------------------------------------
592 echo CTEST_FULL_OUTPUT
594 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
598 # File permissions workaround
600 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
601 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
602 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
605 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
606 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
607 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
611 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
612 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
613 MESSAGE (STATUS "LAM MPI library detected")
614 set (boot_lam "-boot")
624 set (mpiexec "mpirun")
627 set (mpiexec "mpiexec")
631 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
636 #-----------------------------------------------------------------------------
637 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
638 #-----------------------------------------------------------------------------
639 DD=${CMAKE_SOURCE_DIR}/PARAM
640 export BONDPAR=$DD/bond_AM1.parm
641 export THETPAR=$DD/theta_abinitio.parm
642 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
643 export TORPAR=$DD/torsion_631Gdp.parm
644 export TORDPAR=$DD/torsion_double_631Gdp.parm
645 export ELEPAR=$DD/electr_631Gdp.parm
646 export SIDEPAR=$DD/scinter_$POT.parm
647 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
648 export SCPPAR=$DD/scp.parm
649 export SCCORPAR=$DD/sccor_am1_pawel.dat
650 export THETPARPDB=$DD/thetaml.5parm
651 export ROTPARPDB=$DD/scgauss.parm
652 export PATTERN=$DD/patterns.cart
653 #-----------------------------------------------------------------------------
654 echo CTEST_FULL_OUTPUT
655 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
656 ./prota_unres_energy_check.sh $1 ${UNRES_BIN}
660 # File permissions workaround
662 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
663 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
664 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
668 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
669 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
670 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
675 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
681 if(NOT UNRES_WITH_MPI)
683 if(UNRES_MD_FF STREQUAL "GAB")
684 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
685 endif(UNRES_MD_FF STREQUAL "GAB")
687 if(UNRES_MD_FF STREQUAL "E0LL2Y")
688 add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
689 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
690 add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
692 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)
694 add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
695 add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
696 add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
697 add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
698 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
699 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
700 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
701 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 )
702 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
704 else(NOT UNRES_WITH_MPI)
707 if(UNRES_MD_FF STREQUAL "GAB")
708 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
709 endif(UNRES_MD_FF STREQUAL "GAB")
711 if(UNRES_MD_FF STREQUAL "E0LL2Y")
712 add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 )
713 add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 )
714 add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
715 add_test(NAME UNRES_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
716 add_test(NAME UNRES_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
717 add_test(NAME UNRES_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
719 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)
720 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 )
722 add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
723 add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
724 add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
725 add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
726 add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
727 add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
728 add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
729 add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
730 add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
731 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
733 endif(NOT UNRES_WITH_MPI)