X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2FMakefile;h=c1e9c7aeb53fec537995abf02c374ba12aba0a17;hb=a1e9d5a6b704c90ebd10f86a655780212a880dce;hp=d0df6e4d92394037159d51c3782a4679722475f0;hpb=35f220f409bd5d21be33a402d79da2c23d3e0c3a;p=unres4.git

diff --git a/source/unres/Makefile b/source/unres/Makefile
index d0df6e4..c1e9c7a 100644
--- a/source/unres/Makefile
+++ b/source/unres/Makefile
@@ -1,22 +1,35 @@
 ###################################################################
-#
-# 2015 writed by Emilia Lubecka
-#
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
 INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
+#INSTALL_DIR = /users2/emilial/UNRES/new_F90/source/unres_MD-M
 
 FC= ${INSTALL_DIR}/bin/mpif90
 
 OPT =  -O3 -ip 
 
-FFLAGS  = -fpp -c ${OPT}
-FFLAGSm = -fpp -c -O
-FFLAGS1 = -fpp -c -g -CA -CB
-FFLAGS2 = -fpp -c -g -O0
-FFLAGSE = -fpp -c ${OPT}
+#FFLAGS = -fpp -c ${OPT}  -I$(INSTALL_DIR)/include
+#-mcmodel large -check arg_temp_created -heap-arrays  -recursive
+FFLAGS  = -fpp -c ${OPT} #-auto
+#FFLAGS  = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
+FFLAGSm = -fpp -c -O #-g -CA -CB -auto -zero -traceback -u -check uninit -check pointer
+#FFLAGSm = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
+#FFLAGS_ = -fpp -c -g -CA -CB -zero -traceback -u -check pointer -check uninit
+FFLAGS1 = -fpp -c -g -CA -CB #-auto #-zero -traceback -u -check pointer -check uninit
+#FFLAGS1 = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
+FFLAGS2 = -fpp -c -g -O0  #-I$(INSTALL_DIR)/include
+#FFLAGS2 = -fpp -c -g -O0  #-I$(INSTALL_DIR)/include
+FFLAGSE = -fpp -c ${OPT} #-g -CA -CB -auto -zero -traceback -u -check uninit -check pointer -O3 -ipo -opt_report #-g -CA -CB -auto -zero -traceback -u -check pointer -check uninit #-I$(INSTALL_DIR)/include 
+#FFLAGSE = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit #-O3 -ipo -opt_report
+
+#CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN 
+# -lmpl only necessary for mpich2-1.4.1p1_intel
+#LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl
 
 ARCH = LINUX
 PP = /lib/cpp -P
 
+#EXE_FILE = unres_MD-M_E0LL2Y_F90_EL.exe
+
 
 all: no_option
 	@echo "Specify force field: GAB, 4P or E0LL2Y; or NOMPI"
@@ -25,96 +38,120 @@ all: no_option
 .f90.o:
 	${FC} ${FFLAGS} ${CPPFLAGS} $*.f90
 
-objects = ../xdrf/*.o names.o io_units.o calc_data.o compare_data.o control_data.o \
+DATA_FILE= ./data
+
+data = names.o io_units.o calc_data.o compare_data.o control_data.o \
 	CSA_data.o energy_data.o geometry_data.o map_data.o \
-	MCM_data.o MD_data.o minim_data.o MPI_data.o REMD_data.o comm_local.o \
+	MCM_data.o MD_data.o minim_data.o MPI_data.o REMD_data.o comm_local.o 
+
+objects = xdrf/*.o \
 	prng_32.o math.o random.o geometry.o md_calc.o io_base.o energy.o check_bond.o muca_md.o\
 	control.o io_config.o MPI.o minim.o \
 	regularize.o compare.o map.o REMD.o MCM_MD.o io.o \
 	MD.o MREMD.o CSA.o unres.o
 
 
+#${EXE_FILE}: ${objects}
+#	${FC} ${OPT} ${objects} -o ${EXE_FILE}
+
 no_option:
 
+#NMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN 
+NOMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+        -DSPLITELE -DLANG0
+#NOMPI: EXE_FILE = ../../bin/unres_MD-M_NO_MPI_F90_EL.exe
+NOMPI: EXE_FILE = ../../bin/unres_NO_MPI_F90_EL.exe
+
+NOMPI: ${data} ${objects}
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f90
+	${FC} ${data} ${objects} cinfo.o -o ${EXE_FILE}
+
+# ${FC} ${objects} -Xlinker -M -o ${EXE_FILE}
 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
         -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+#GAB: EXE_FILE = ../../bin/unres_MD-M_GAB_F90_EL_opt3.exe
 GAB: EXE_FILE = ../../bin/unres_GAB_F90_EL.exe
-GAB: ${objects}
+GAB: ${data} ${objects}
 	cc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f90
-	${FC} ${OPT} ${objects} cinfo.o -o ${EXE_FILE}
+	${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
 
 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
         -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+#4P: EXE_FILE = ../../bin/unres_MD-M_4P_F90_EL_opt3.exe
 4P: EXE_FILE = ../../bin/unres_4P_F90_EL.exe
-4P: ${objects}
+4P: ${data}${objects}
 	cc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f90
-	${FC} ${OPT} ${objects} cinfo.o -o ${EXE_FILE}
+	${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
 
 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
         -DSPLITELE -DLANG0
+#E0LL2Y: EXE_FILE = ../../bin/unres_MD-M_E0LL2Y_F90_EL_opt3.exe
 E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_F90_EL.exe
-E0LL2Y: ${objects}
+E0LL2Y: ${data} ${objects}
 	cc -o compinfo compinfo.c
 	./compinfo | true
 	${FC} ${FFLAGS} cinfo.f90
-	${FC} ${OPT} ${objects} cinfo.o -o ${EXE_FILE}
+	${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
 
 
-../xdrf/*.o:
-	cd ../xdrf && make
+xdrf/*.o:
+	cd xdrf && make
 
 clean:
-	rm -f *.o && rm -f *.mod && rm -f compinfo && cd ../xdrf && make clean
+	rm -f *.o && rm -f *.mod && rm -f compinfo && cd xdrf && make clean
+#	rm -f *.o && rm -f *.mod && rm ${EXE_FILE} && rm -f compinfo && cd xdrf && make clean
 
 
-names.o: names.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} names.f90
+names.o: ${DATA_FILE}/names.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/names.f90
 
-io_units.o: io_units.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} io_units.f90
+io_units.o: ${DATA_FILE}/io_units.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/io_units.f90
 
-calc_data.o: calc_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} calc_data.f90
+calc_data.o: ${DATA_FILE}/calc_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/calc_data.f90
 
-compare_data.o: compare_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} compare_data.f90
+compare_data.o: ${DATA_FILE}/compare_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/compare_data.f90
 
-control_data.o: control_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} control_data.f90
+control_data.o: ${DATA_FILE}/control_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/control_data.f90
 
-CSA_data.o: CSA_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} CSA_data.f90
+CSA_data.o: ${DATA_FILE}/CSA_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/CSA_data.f90
 
-energy_data.o: energy_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} energy_data.f90
+energy_data.o: ${DATA_FILE}/energy_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/energy_data.f90
 
-geometry_data.o: geometry_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} geometry_data.f90
+geometry_data.o: ${DATA_FILE}/geometry_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/geometry_data.f90
 
-map_data.o: map_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} map_data.f90
+map_data.o: ${DATA_FILE}/map_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/map_data.f90
 
-MCM_data.o: MCM_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} MCM_data.f90
+MCM_data.o: ${DATA_FILE}/MCM_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MCM_data.f90
 
-MD_data.o: MD_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} MD_data.f90
+MD_data.o: ${DATA_FILE}/MD_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MD_data.f90
 
-minim_data.o: minim_data.f90
-	${FC} ${FFLAGSm} ${CPPFLAGS} minim_data.f90
+minim_data.o: ${DATA_FILE}/minim_data.f90
+	${FC} ${FFLAGSm} ${CPPFLAGS} ${DATA_FILE}/minim_data.f90
 
-MPI_data.o: MPI_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} MPI_data.f90
+MPI_data.o: ${DATA_FILE}/MPI_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MPI_data.f90
 
-REMD_data.o: REMD_data.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} REMD_data.f90
+REMD_data.o: ${DATA_FILE}/REMD_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/REMD_data.f90
 
-comm_local.o: comm_local.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} comm_local.f90
+comm_local.o: ${DATA_FILE}/comm_local.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/comm_local.f90
 
 prng_32.o: prng_32.f90
 	${FC} ${FFLAGS} ${CPPFLAGS} prng_32.f90
@@ -140,8 +177,8 @@ energy.o: energy.f90
 check_bond.o: check_bond.f90
 	${FC} ${FFLAGS} ${CPPFLAGS} check_bond.f90
 
-control.o: control.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} control.f90
+control.o: control.F90
+	${FC} ${FFLAGS} ${CPPFLAGS} control.F90
 
 io_config.o: io_config.f90
 	${FC} ${FFLAGS2} ${CPPFLAGS} io_config.f90
@@ -155,8 +192,8 @@ minim.o: minim.f90
 regularize.o: regularize.f90
 	${FC} ${FFLAGS} ${CPPFLAGS} regularize.f90
 
-compare.o: compare.f90
-	${FC} ${FFLAGS} ${CPPFLAGS} compare.f90
+compare.o: compare.F90
+	${FC} ${FFLAGS} ${CPPFLAGS} compare.F90
 
 map.o: map.f90
 	${FC} ${FFLAGS} ${CPPFLAGS} map.f90