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Debug cluster part 2
[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
0b173f6
..
a228d16
100644
(file)
--- a/
source/unres/src_MD/CMakeLists.txt
+++ b/
source/unres/src_MD/CMakeLists.txt
@@
-72,6
+72,7
@@
set(UNRES_MD_SRC0
rmsd.F
sc_move.F
sort.f
rmsd.F
sc_move.F
sort.f
+ ssMD.F
stochfric.F
sumsld.f
surfatom.f
stochfric.F
sumsld.f
surfatom.f
@@
-79,7
+80,6
@@
set(UNRES_MD_SRC0
timing.F
thread.F
unres.F
timing.F
thread.F
unres.F
- ssMD.F
)
set(UNRES_MD_SRC3
)
set(UNRES_MD_SRC3
@@
-122,6
+122,7
@@
set(UNRES_MD_PP_SRC
regularize.F
rmsd.F
sc_move.F
regularize.F
rmsd.F
sc_move.F
+ ssMD.F
stochfric.F
test.F
thread.F
stochfric.F
test.F
thread.F
@@
-145,6
+146,11
@@
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")
@@
-166,14
+172,14
@@
set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
#=========================================
# Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
#=========================================
# Settings for E0LL2Y force field
#=========================================
elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
@@
-196,6
+202,12
@@
elseif (Fortran_COMPILER_NAME STREQUAL "f95")
elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
# Add old gfortran flags
set(CPPFLAGS "${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")
#=========================================
@@
-290,7
+302,7
@@
target_link_libraries( UNRES_BIN-MD xdrf )
#=========================================
# Install Path
#=========================================
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
#=========================================
# TESTS
#=========================================
# TESTS
@@
-316,16
+328,23
@@
install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
#=========================================
# test_single_ala.sh
#=========================================
#=========================================
# test_single_ala.sh
#=========================================
+#
+# Set parmaeters depending on force field
+if(UNRES_MD_FF STREQUAL "GAB")
+ set(UNRES_BONDPAR "bond.parm")
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+ set(UNRES_BONDPAR "bond_AM1.parm")
+endif(UNRES_MD_FF STREQUAL "GAB")
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
export POT=GB
export PREFIX=ala10
#-----------------------------------------------------------------------------
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
export POT=GB
export PREFIX=ala10
#-----------------------------------------------------------------------------
-UNRES_BIN=./${UNRES_BIN}
+UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
+export BONDPAR=$DD/${UNRES_BONDPAR}
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm