ran.f
randgens.f
rattle.F
- readpdb.F
+ readpdb-mult.F
readrtns_CSA.F
refsys.f
regularize.F
contact_cp.F
make_xx_list.F
int_from_cart.F
+ gen_rand_conf_mchain.F
+ orig_frame_chain.F
)
set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
q_measure.F
ran.f
rattle.F
- readpdb.F
+ readpdb-mult.F
readrtns_CSA.F
regularize.F
rmdd.f
contact_cp.F
make_xx_list.F
int_from_cart.F
+ gen_rand_conf_mchain.F
+ orig_frame_chain.F
)
if(UNRES_DFA)
endif(UNRES_DFA)
if(UNRES_5D)
- set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
+ if (UNRES_SUMSLD)
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG " )
+ else()
+ set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
+ endif()
endif()
#=========================================
set(DFA "_DFA")
endif()
if(UNRES_5D)
- set(HCD-5D "_HCD-5D")
+ if (UNRES_SUMSLD)
+ set(HCD-5D "_HCD-5D-SUMSLD")
+ else()
+ set(HCD-5D "_HCD-5D")
+ endif()
endif()
if(UNRES_WITH_MPI)
write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
")
-CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
+CINFO_FORMAT(${CINFO} "Cmake run on " "${DATE}" )
CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
# link libxdrf.a
#message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
target_link_libraries( UNRES_BIN-MD-M xdrf )
+#
+set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
#=========================================
# Install Path
DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
+ add_test(NAME UNRES_CHECKGRAD2_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
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 )
endif()