data/MPI_data.F90
data/REMD_data.F90
data/comm_local.F90
+ inform.F90
+ keys.F90
+ math2.F90
+ iounit.F90
+ linmin.F90
+ minima.F90
+ output.F90
+ scales.F90
+ search.F90
+ optsave_dum.F90
prng_32.F90
math.F90
random.F90
geometry.F90
- io_base.F90
+ io_base.F90
energy.F90
check_bond.F90
control.F90
if(UNRES_NEWGRAD)
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
- fdisy.F90 fdiag.f90 machpd.f90
+ fdisy.F90 fdiag.F90 machpd.F90
quindibisectok.F90
quindet2ok.F90)
endif()
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set (CMAKE_Fortran_FLAGS_RELEASE " ")
- set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
-# set(FFLAGS0 "-fpp -c -O3 -ip " )
- set(FFLAGS0 "-CB -g -ip -fpp -heap-arrays" )
+ set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
+# set(FFLAGS0 "-fpp -c -CB -g -ip " )
+ set(FFLAGS0 "-CB -g -ip -fpp -mcmodel=large" )
# set(FFLAGS0 "-O0 -CB -CA -g" )
set(FFLAGS1 "-fpp -c -O " )
set(FFLAGS2 "-fpp -c -g -CA -CB ")
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_NEWGRAD)
- set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
+# set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG ")
+set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END -DLBFGS")
endif()
+# set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
#=========================================
if(UNRES_MD_FF STREQUAL "GAB")
add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+ add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_MD_FF STREQUAL "E0LL2Y")
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 )
+ add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_MD_FF STREQUAL "E0LL2Y")
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
endif(NOT UNRES_WITH_MPI)
+
+