###################################################################
-#
-# 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"
.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
projects / unres4.git / blobdiff