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Debug part 3
[unres.git]
/
source
/
unres
/
src_MD
/
CMakeLists.txt
diff --git
a/source/unres/src_MD/CMakeLists.txt
b/source/unres/src_MD/CMakeLists.txt
index
b041904
..
dea499c
100644
(file)
--- a/
source/unres/src_MD/CMakeLists.txt
+++ b/
source/unres/src_MD/CMakeLists.txt
@@
-78,12
+78,17
@@
set(UNRES_MD_SRC0
timing.F
thread.F
unres.F
timing.F
thread.F
unres.F
+ ssMD.F
)
if(Fortran_COMPILER_NAME STREQUAL "ifort")
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
)
if(Fortran_COMPILER_NAME STREQUAL "ifort")
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
+elseif(Fortran_COMPILER_NAME STREQUAL "f95")
+ set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
+elseif(Fortran_COMPILER_NAME STREQUAL "gfortran")
+ set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
else()
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
else()
set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@
-156,6
+161,11
@@
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
set(FFLAGS2 "-std=legacy -I. ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-std=legacy -I. " )
set(FFLAGS2 "-std=legacy -I. ")
#set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
set(FFLAGS3 "-std=legacy -I. " )
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+ set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
+ set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " )
+ set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
+ set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
@@
-177,14
+187,14
@@
set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
#=========================================
# Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
#=========================================
# Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
@@
-207,6
+217,12
@@
elseif (Fortran_COMPILER_NAME STREQUAL "f95")
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add old gfortran flags
set(CPPFLAGS "${CPPFLAGS} -DG77")
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add old gfortran flags
set(CPPFLAGS "${CPPFLAGS} -DG77")
+elseif (Fortran_COMPILER_NAME STREQUAL "g77")
+ # Add old gfortran flags
+ set(CPPFLAGS "${CPPFLAGS} -DG77")
+else(Fortran_COMPILER_NAME STREQUAL "ifort")
+ # Default preprocessor flag
+ set(CPPFLAGS "${CPPFLAGS} -DPGI")
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
#=========================================
endif (Fortran_COMPILER_NAME STREQUAL "ifort")
#=========================================
@@
-333,7
+349,7
@@
export ELEPAR=$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=$DD/scp.parm
export SIDEPAR=$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=$DD/rotcorr_AM1.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
$UNRES_BIN
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
$UNRES_BIN