--- /dev/null
+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
+UNRES_DATA_FILE= ../unres_MD-M/data
+
+data = wham_data.o w_compar_data.o w_comm_local.o
+
+data_unres = 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
+
+objects_unres = xdrf/*.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} ${data_unres} ${objects_unres} ${objects}
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f90
+ $(FC) ${OPT} ${data} ${data_unres} ${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} ${data_unres} ${objects_unres} ${objects}
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f90
+ $(FC) ${OPT} ${data} ${data_unres} ${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} ${data_unres} ${objects_unres} ${objects}
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f90
+ $(FC) ${OPT} ${data} ${data_unres} ${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
+
+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_DATA_FILE}/names.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/names.f90
+
+io_units.o: ${UNRES_DATA_FILE}/io_units.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/io_units.f90
+
+calc_data.o: ${UNRES_DATA_FILE}/calc_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/calc_data.f90
+
+compare_data.o: ${UNRES_DATA_FILE}/compare_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/compare_data.f90
+
+control_data.o: ${UNRES_DATA_FILE}/control_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/control_data.f90
+
+CSA_data.o: ${UNRES_DATA_FILE}/CSA_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/CSA_data.f90
+
+energy_data.o: ${UNRES_DATA_FILE}/energy_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/energy_data.f90
+
+geometry_data.o: ${UNRES_DATA_FILE}/geometry_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/geometry_data.f90
+
+MCM_data.o: ${UNRES_DATA_FILE}/MCM_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/MCM_data.f90
+
+MD_data.o: ${UNRES_DATA_FILE}/MD_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/MD_data.f90
+
+minim_data.o: ${UNRES_DATA_FILE}/minim_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/minim_data.f90
+
+MPI_data.o: ${UNRES_DATA_FILE}/MPI_data.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/MPI_data.f90
+
+comm_local.o: ${UNRES_DATA_FILE}/comm_local.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_DATA_FILE}/comm_local.f90
+
+math.o: ${UNRES_FILE}/math.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/math.f90
+
+geometry.o: ${UNRES_FILE}/geometry.f90
+ ${FC} ${FFLAGS} ${CPPFLAGS} ${UNRES_FILE}/geometry.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
+
+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
+
+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
+
+
+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
+
projects / unres4.git / blobdiff