# # CMake project file for UNRES with MD for single chains # enable_language (Fortran) #================================ # Set source file lists #================================ set(UNRES_MD_SRC0 add.f arcos.f banach.f blas.f bond_move.f cartder.F cartprint.f check_sc_distr.f check_bond.f chainbuild.F checkder_p.F compare_s1.F contact.f convert.f cored.f dihed_cons.F djacob.f econstr_local.F eigen.f elecont.f energy_split-sep.F entmcm.F fitsq.f gauss.f gen_rand_conf.F geomout.F gnmr1.f intcartderiv.F initialize_p.F int_to_cart.f intcor.f intlocal.f kinetic_lesyng.f lagrangian_lesyng.F local_move.f map.f matmult.f mc.F mcm.F MD_A-MTS.F minimize_p.F minim_mcmf.F misc.f moments.f MP.F MREMD.F muca_md.f parmread.F pinorm.f printmat.f prng_32.F q_measure.F randgens.f rattle.F readpdb.F readrtns.F refsys.f regularize.F rescode.f rmdd.f rmsd.F sc_move.F sort.f stochfric.F sumsld.f surfatom.f test.F timing.F thread.F unres.F ssMD.F ) set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F ) set(UNRES_MD_PP_SRC cartder.F chainbuild.F checkder_p.F compare_s1.F dihed_cons.F econstr_local.F energy_p_new_barrier.F energy_p_new-sep_barrier.F energy_split-sep.F entmcm.F gen_rand_conf.F geomout.F gradient_p.F initialize_p.F intcartderiv.F lagrangian_lesyng.F mc.F mcm.F MD_A-MTS.F minimize_p.F minim_mcmf.F MP.F MREMD.F parmread.F prng_32.F q_measure1.F q_measure3.F q_measure.F rattle.F readpdb.F readrtns.F regularize.F rmsd.F sc_move.F stochfric.F test.F thread.F timing.F unres.F proc_proc.c ) #================================================ # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") set(FFLAGS0 "-ip -w" ) set(FFLAGS1 "-w -g -d2 -CA -CB" ) set(FFLAGS2 "-w -g -00 ") #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) set(FFLAGS3 "-w -ipo " ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -I. " ) set(FFLAGS1 "-std=legacy -g -I. " ) set(FFLAGS2 "-std=legacy -I. ") #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) set(FFLAGS3 "-std=legacy -I. " ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") # Add MPI compiler flags if(UNRES_WITH_MPI) set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}") set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}") set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}") set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}") endif(UNRES_WITH_MPI) set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} ) #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} ) #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} ) set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} ) #========================================= # Settings for GAB force field #========================================= if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC") #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) elseif(UNRES_MD_FF STREQUAL "4P") set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= # System specific flags #========================================= if(${CMAKE_SYSTEM_NAME} MATCHES "Linux") set(CPPFLAGS "${CPPFLAGS} -DLINUX") endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux") #========================================= # Compiler specific flags #========================================= if (Fortran_COMPILER_NAME STREQUAL "ifort") # Add ifort preprocessor flags set(CPPFLAGS "${CPPFLAGS} -DPGI") elseif (Fortran_COMPILER_NAME STREQUAL "f95") # Add new gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") elseif (Fortran_COMPILER_NAME STREQUAL "pgf90") set(CPPFLAGS "${CPPFLAGS} -DPGI") FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) list(APPEND UNRES_MD_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f) endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= # Add MPI preprocessor flags #========================================= if (UNRES_WITH_MPI) set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") endif(UNRES_WITH_MPI) #========================================= # Add 64-bit specific preprocessor flags #========================================= if (architektura STREQUAL "64") set(CPPFLAGS "${CPPFLAGS} -DAMD64") endif (architektura STREQUAL "64") #========================================= # Apply preprocesor flags to *.F files #========================================= set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) #======================================== # Setting binary name #======================================== if(UNRES_WITH_MPI) # binary with mpi set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") endif(UNRES_WITH_MPI) #========================================= # cinfo.f workaround for cmake #========================================= # get the current date TODAY(DATE) # generate cinfo.f set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f") FILE(WRITE ${CINFO} "C CMake generated file subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}' ") CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" ) CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" ) CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" ) CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" ) CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" ) CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" ) CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}") FILE(APPEND ${CINFO} " write(iout,*)'++++ End of compile info ++++' return end ") # add include path set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}") #========================================= # Set full unres MD sources #========================================= set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f ) #========================================= # Build the binary #========================================= add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} ) set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN}) set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) #========================================= # Link libraries #========================================= # link MPI library (libmpich.a) if(UNRES_WITH_MPI) target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} ) endif(UNRES_WITH_MPI) # link libxdrf.a #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}") target_link_libraries( UNRES_BIN-MD xdrf ) #========================================= # Install Path #========================================= install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD) #========================================= # TESTS #========================================= #-- Copy all the data files from the test directory into the source directory #SET(UNRES_TEST_FILES # ala10.inp # ) #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}") # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}") # ADD_CUSTOM_COMMAND ( # TARGET ${UNRES_BIN} # POST_BUILD # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest} # ) #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) #========================================= # Generate data test files #========================================= # test_single_ala.sh #========================================= FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh "#!/bin/sh export POT=GB export PREFIX=ala10 #----------------------------------------------------------------------------- UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM export BONDPAR=$DD/bond.parm export THETPAR=$DD/thetaml.5parm export ROTPAR=$DD/scgauss.parm export TORPAR=$DD/torsion_631Gdp.parm export TORDPAR=$DD/torsion_double_631Gdp.parm export ELEPAR=$DD/electr_631Gdp.parm export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 export SCPPAR=$DD/scp.parm export SCCORPAR=$DD/sccor_pdb_shelly.dat export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- $UNRES_BIN ") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) #========================================= # ala10.inp #========================================= file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp "ala10 unblocked SEED=-1111333 MD ONE_LETTER rescale_mode=2 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 & reset_moment=1000 reset_vel=1000 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 & WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 & WVDWPP=0.11371 WHPB=1.00000 & CUTOFF=7.00000 WCORR4=0.00000 12 XAAAAAAAAAAX 0 0 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000 90.0000 90.0000 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000 180.0000 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000 110.0000 110.0000 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.0000 -120.0000 ") if(UNRES_MD_FF STREQUAL "E0LL2Y") FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp DESTINATION ${CMAKE_CURRENT_BINARY_DIR} ) #========================================= # test_prota_E0LL2Y.sh #========================================= FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh "#!/bin/sh export POT=GB export FGPROCS=$2 export PREFIX=$1 #----------------------------------------------------------------------------- UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM export BONDPAR=$DD/bond_AM1.parm export THETPAR=$DD/theta_abinitio.parm export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm export TORPAR=$DD/torsion_631Gdp.parm export TORDPAR=$DD/torsion_double_631Gdp.parm export ELEPAR=$DD/electr_631Gdp.parm export SIDEPAR=$DD/scinter_$POT.parm export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 export SCPPAR=$DD/scp.parm export SCCORPAR=$DD/sccor_am1_pawel.dat export THETPARPDB=$DD/thetaml.5parm export ROTPARPDB=$DD/scgauss.parm export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT $UNRES_BIN ./prota_unres_energy_check.sh $1 ${UNRES_BIN} ") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}") if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam") MESSAGE (STATUS "LAM MPI library detected") set (boot_lam "-boot") else() set (boot_lam "") endif() if (UNRES_SRUN) set (np "-n") set (mpiexec "srun") elseif(UNRES_MPIRUN) set (np "-np") set (mpiexec "mpirun") else() set (np "-np") set (mpiexec "mpiexec") endif() FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh "#!/bin/sh export POT=GB export FGPROCS=$2 export PREFIX=$1 #----------------------------------------------------------------------------- UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM export BONDPAR=$DD/bond_AM1.parm export THETPAR=$DD/theta_abinitio.parm export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm export TORPAR=$DD/torsion_631Gdp.parm export TORDPAR=$DD/torsion_double_631Gdp.parm export ELEPAR=$DD/electr_631Gdp.parm export SIDEPAR=$DD/scinter_$POT.parm export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 export SCPPAR=$DD/scp.parm export SCCORPAR=$DD/sccor_am1_pawel.dat export THETPARPDB=$DD/thetaml.5parm export ROTPARPDB=$DD/scgauss.parm export PATTERN=$DD/patterns.cart #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file ./prota_unres_energy_check.sh $1 ${UNRES_BIN} ") # # File permissions workaround # FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE ) endif(UNRES_MD_FF STREQUAL "E0LL2Y") # Add tests if(NOT UNRES_WITH_MPI) if(UNRES_MD_FF STREQUAL "GAB") add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) endif(UNRES_MD_FF STREQUAL "GAB") if(UNRES_MD_FF STREQUAL "E0LL2Y") add_test(NAME UNRES_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 ) add_test(NAME UNRES_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 ) add_test(NAME UNRES_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) add_test(NAME UNRES_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 ) add_test(NAME UNRES_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 ) add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 ) add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 ) add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 ) add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1ei0_min 1 ) endif(UNRES_MD_FF STREQUAL "E0LL2Y") else(NOT UNRES_WITH_MPI) if(UNRES_MD_FF STREQUAL "GAB") add_test(NAME UNRES_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) endif(UNRES_MD_FF STREQUAL "GAB") if(UNRES_MD_FF STREQUAL "E0LL2Y") add_test(NAME UNRES_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 2 ) add_test(NAME UNRES_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE 1 ) add_test(NAME UNRES_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 ) add_test(NAME UNRES_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 ) add_test(NAME UNRES_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 ) add_test(NAME UNRES_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 ) add_test(NAME UNRES_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 ) add_test(NAME UNRES_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 ) add_test(NAME UNRES_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 ) add_test(NAME UNRES_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 ) add_test(NAME UNRES_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 ) add_test(NAME UNRES_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 ) add_test(NAME UNRES_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 ) endif(UNRES_MD_FF STREQUAL "E0LL2Y") endif(NOT UNRES_WITH_MPI)