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NEWCORR5D working with 15k, work and iwork in random_vel might need testing
[unres4.git]
/
source
/
unres
/
CMakeLists.txt
diff --git
a/source/unres/CMakeLists.txt
b/source/unres/CMakeLists.txt
index
98ec447
..
3fa4bc8
100644
(file)
--- a/
source/unres/CMakeLists.txt
+++ b/
source/unres/CMakeLists.txt
@@
-46,7
+46,7
@@
set(UNRES_MD_SRC0
if(UNRES_NEWGRAD)
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
if(UNRES_NEWGRAD)
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0}
- fdisy.F90 fdiag.f90 machpd.f90
+ fdisy.F90 fdiag.F90 machpd.F90
quindibisectok.F90
quindet2ok.F90)
endif()
quindibisectok.F90
quindet2ok.F90)
endif()
@@
-70,9
+70,9
@@
set(UNRES_MD_SRC3
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set (CMAKE_Fortran_FLAGS_RELEASE " ")
#================================================
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set (CMAKE_Fortran_FLAGS_RELEASE " ")
- set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
-# set(FFLAGS0 "-fpp -c -O3 -ip " )
- set(FFLAGS0 "-O3 -ip -fpp -heap-arrays" )
+ set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
+# set(FFLAGS0 "-fpp -c -CB -g -ip " )
+ set(FFLAGS0 "-O3 -g -ip -fpp -mcmodel=large" )
# set(FFLAGS0 "-O0 -CB -CA -g" )
set(FFLAGS1 "-fpp -c -O " )
set(FFLAGS2 "-fpp -c -g -CA -CB ")
# set(FFLAGS0 "-O0 -CB -CA -g" )
set(FFLAGS1 "-fpp -c -O " )
set(FFLAGS2 "-fpp -c -g -CA -CB ")
@@
-111,6
+111,10
@@
if(UNRES_MD_FF STREQUAL "GAB" )
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+elseif(UNRES_MD_FF STREQUAL "NEWCORR")
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
+
#=========================================
# Settings for 4P force field
#=========================================
# Settings for 4P force field
@@
-120,8
+124,10
@@
elseif(UNRES_MD_FF STREQUAL "4P")
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_NEWGRAD)
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_NEWGRAD)
- set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
+# set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG ")
+set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG -DSC_END")
endif()
endif()
+# set(CPPFLAGS "${CPPFLAGS} -DCARGRAD -DFIVEDIAG ")
#=========================================
#=========================================
@@
-502,6
+508,7
@@
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 )
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")
endif(UNRES_MD_FF STREQUAL "GAB")
if(UNRES_MD_FF STREQUAL "E0LL2Y")
@@
-521,6
+528,7
@@
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 )
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 "GAB")
if(UNRES_MD_FF STREQUAL "E0LL2Y")
@@
-538,4
+546,6
@@
else(NOT UNRES_WITH_MPI)
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
endif(NOT UNRES_WITH_MPI)
endif(UNRES_MD_FF STREQUAL "E0LL2Y")
endif(NOT UNRES_WITH_MPI)
+
+