X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2FMakefile_old;fp=source%2Fwham%2FMakefile_old;h=18d67106a0ca2063b3d8a6ed99f959e7394ed5e1;hb=299e2c41124d3fa8adba7244716515a2cc160ed1;hp=0000000000000000000000000000000000000000;hpb=65b670d78bae7c2df18f3465fdad7b4f13490e33;p=unres4.git

diff --git a/source/wham/Makefile_old b/source/wham/Makefile_old
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--- /dev/null
+++ b/source/wham/Makefile_old
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+INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
+#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+
+#FC= ifort
+OPT = -mcmodel=medium -O3 -ip -w
+
+FC= ${INSTALL_DIR}/bin/mpif90
+CC = gcc
+
+#DEB = -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
+DEB = -g -CA -CB -check pointer #-check uninit
+#OPT =  -O3 #-ip
+FFLAGS = -fpp -c ${DEB} #${OPT} #-I. -I./include_unres -I$(INSTALL_DIR)/include
+FFLAGSE = -fpp -c ${DEB} #${OPT} #-I. -I./include_unres -I$(INSTALL_DIR)/include
+FFLAGS2 = -fpp -c -g -CA -CB #-O0
+#FFLAGS = -c -g -C -I. -I./include_unres -I$(INSTALL_DIR)/include
+#LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf/libxdrf.a
+
+#CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DCRYST_BOND -DCRYST_SC -DCRYST_THETA -DWHAM_RUN -DMPI -DISNAN
+
+#EXE_FILE = ../bin/wham_F90_EL.exe
+#UNRES_FILE= ../../UNRESS/unres_f90/source/unres_MD-M
+UNRES_FILE= ../unres_MD-M
+
+data = wham_data.o w_compar_data.o w_comm_local.o
+
+objects_unres = xdrf/*.o names.o io_units.o calc_data.o compare_data.o control_data.o minim_data.o CSA_data.o\
+	energy_data.o geometry_data.o MD_data.o MPI_data.o MCM_data.o comm_local.o math.o geometry.o \
+	io_base.o energy.o control.o regularize.o compare.o
+
+objects = conform_compar.o io_database.o io_config.o io_wham.o\
+	enecalc.o wham_calc.o work_partition.o\
+	wham.o
+#io_config is from unres package
+
+all: no_option
+	@echo "Specify force field: GAB, 4P or E0LL2Y"
+
+no_option:
+
+GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 \
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM_RUN  #-DWHAM
+GAB: EXE_FILE = ../../bin/wham_GAB_F90_EL.exe
+GAB: ${data} ${objects_unres} ${objects}
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f90
+	$(FC) ${OPT} ${data} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
+#        $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+#        ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH-GAB.exe
+
+4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPGI -DISNAN -DAMD64 \
+	-DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DWHAM_RUN # -DWHAM
+4P: EXE_FILE = ../../bin/wham_4P_F90_EL.exe
+4P: ${data} ${objects_unres} ${objects}
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f90
+	$(FC) ${OPT} ${data} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
+#        $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+#        ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH_D-4P.exe
+
+E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE -DPROCOR -DPGI -DISNAN -DAMD64 -DWHAM_RUN #-DWHAM
+E0LL2Y: EXE_FILE = ../../bin/wham_E0LL2Y_F90_EL.exe
+E0LL2Y: ${data} ${objects_unres} ${objects}
+	cc -o compinfo compinfo.c
+	./compinfo | true
+	${FC} ${FFLAGS} cinfo.f90
+	$(FC) ${OPT} ${data} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
+#        $(FC) ${OPT} ${objects} ${objects_compar} cinfo.o \
+#        ${LIBS} -static-intel -o ${BIN}/wham-mult_ifort_MPICH_D-E0LL2Y.exe
+
+
+#wham: ${data} ${objects_unres} ${objects}
+#	cc -o compinfo compinfo.c
+#	./compinfo | true
+#	${FC} ${FFLAGS} cinfo.f90
+#	$(FC) ${OPT} ${data} ${objects_unres} ${objects} cinfo.o -o ${EXE_FILE}
+
+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 ${EXE_FILE} && rm -f compinfo && cd xdrf && make clean
+#	/bin/rm *.o
+
+wham_data.o: wham_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} wham_data.f90
+
+w_compar_data.o: w_compar_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} w_compar_data.f90
+
+w_comm_local.o: w_comm_local.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} w_comm_local.f90
+
+
+names.o: ${UNRES_FILE}/names.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/names.f90
+
+io_units.o: ${UNRES_FILE}/io_units.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/io_units.f90
+
+calc_data.o: ${UNRES_FILE}/calc_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/calc_data.f90
+
+compare_data.o: ${UNRES_FILE}/compare_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/compare_data.f90
+
+control_data.o: ${UNRES_FILE}/control_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/control_data.f90
+
+CSA_data.o: ${UNRES_FILE}/CSA_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/CSA_data.f90
+
+energy_data.o: ${UNRES_FILE}/energy_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/energy_data.f90
+
+geometry_data.o: ${UNRES_FILE}/geometry_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/geometry_data.f90
+
+map_data.o: ${UNRES_FILE}/map_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/map_data.f90
+
+MCM_data.o: ${UNRES_FILE}/MCM_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MCM_data.f90
+
+MD_data.o: ${UNRES_FILE}/MD_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MD_data.f90
+
+minim_data.o: ${UNRES_FILE}/minim_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/minim_data.f90
+
+MPI_data.o: ${UNRES_FILE}/MPI_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MPI_data.f90
+
+REMD_data.o: ${UNRES_FILE}/REMD_data.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/REMD_data.f90
+
+comm_local.o: ${UNRES_FILE}/comm_local.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/comm_local.f90
+
+prng_32.o: ${UNRES_FILE}/prng_32.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/prng_32.f90
+
+math.o: ${UNRES_FILE}/math.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/math.f90
+
+random.o: ${UNRES_FILE}/random.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/random.f90
+
+geometry.o: ${UNRES_FILE}/geometry.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/geometry.f90
+
+md_calc.o: ${UNRES_FILE}/md_calc.f90
+	${FC} ${FFLAGS1} ${CPPFLAGS} ${UNRES_FILE}/md_calc.f90
+
+io_base.o: ${UNRES_FILE}/io_base.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/io_base.f90
+
+energy.o: ${UNRES_FILE}/energy.f90
+	${FC} ${FFLAGSE} ${CPPFLAGS} ${UNRES_FILE}/energy.f90
+
+check_bond.o: ${UNRES_FILE}/check_bond.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/check_bond.f90
+
+control.o: ${UNRES_FILE}/control.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/control.f90
+
+io_config.o: ${UNRES_FILE}/io_config.f90
+	${FC} ${FFLAGS2} ${CPPFLAGS} ${UNRES_FILE}/io_config.f90
+
+MPI.o: ${UNRES_FILE}/MPI.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MPI.f90
+
+minim.o: ${UNRES_FILE}/minim.f90
+	${FC} ${FFLAGS1} ${CPPFLAGS} ${UNRES_FILE}/minim.f90
+
+regularize.o: ${UNRES_FILE}/regularize.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/regularize.f90
+
+compare.o: ${UNRES_FILE}/compare.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/compare.f90
+
+map.o: ${UNRES_FILE}/map.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/map.f90
+
+muca_md.o: ${UNRES_FILE}/muca_md.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/muca_md.f90
+
+REMD.o: ${UNRES_FILE}/REMD.f90
+	${FC} ${FFLAGSE} ${CPPFLAGS} ${UNRES_FILE}/REMD.f90
+
+MCM_MD.o: ${UNRES_FILE}/MCM_MD.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MCM_MD.f90
+
+io.o: ${UNRES_FILE}/io.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/io.f90
+
+MD.o: ${UNRES_FILE}/MD.f90
+	${FC} ${FFLAGSE} ${CPPFLAGS} ${UNRES_FILE}/MD.f90
+
+MREMD.o: ${UNRES_FILE}/MREMD.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/MREMD.f90
+
+CSA.o: ${UNRES_FILE}/CSA.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/CSA.f90
+
+unres.o: ${UNRES_FILE}/unres.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/unres.f90
+
+
+proc_proc.o: proc_proc.c
+	${CC} ${CPPFLAGS} -O -c proc_proc.c
+
+io_database.o: io_database.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} io_database.f90
+
+io_wham.o: io_wham.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} io_wham.f90
+
+conform_compar.o: conform_compar.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} conform_compar.f90
+
+enecalc.o: enecalc.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} enecalc.f90
+
+wham_calc.o: wham_calc.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} wham_calc.f90
+
+work_partition.o: work_partition.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} work_partition.f90
+
+wham.o: wham.f90
+	${FC} ${FFLAGS} ${CPPFLAGS} wham.f90
+