1 ###################################################################
2 #INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
3 INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
4 #INSTALL_DIR = /users2/emilial/UNRES/new_F90/source/unres_MD-M
6 FC= ${INSTALL_DIR}/bin/mpif90
10 #FFLAGS = -fpp -c ${OPT} -I$(INSTALL_DIR)/include
11 #-mcmodel large -check arg_temp_created -heap-arrays -recursive
12 FFLAGS = -fpp -c ${OPT} #-auto
13 #FFLAGS = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
14 FFLAGSm = -fpp -c -O #-g -CA -CB -auto -zero -traceback -u -check uninit -check pointer
15 #FFLAGSm = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
16 #FFLAGS_ = -fpp -c -g -CA -CB -zero -traceback -u -check pointer -check uninit
17 FFLAGS1 = -fpp -c -g -CA -CB #-auto #-zero -traceback -u -check pointer -check uninit
18 #FFLAGS1 = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit
19 FFLAGS2 = -fpp -c -g -O0 #-I$(INSTALL_DIR)/include
20 #FFLAGS2 = -fpp -c -g -O0 #-I$(INSTALL_DIR)/include
21 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
22 #FFLAGSE = -fpp -c -g -CA -CB -auto -zero -traceback -u -check pointer -check uninit #-O3 -ipo -opt_report
24 #CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN
25 # -lmpl only necessary for mpich2-1.4.1p1_intel
26 #LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl
31 #EXE_FILE = unres_MD-M_E0LL2Y_F90_EL.exe
35 @echo "Specify force field: GAB, 4P or E0LL2Y; or NOMPI"
39 ${FC} ${FFLAGS} ${CPPFLAGS} $*.f90
41 objects = xdrf/*.o names.o io_units.o calc_data.o compare_data.o control_data.o \
42 CSA_data.o energy_data.o geometry_data.o map_data.o \
43 MCM_data.o MD_data.o minim_data.o MPI_data.o REMD_data.o comm_local.o \
44 prng_32.o math.o random.o geometry.o md_calc.o io_base.o energy.o check_bond.o muca_md.o\
45 control.o io_config.o MPI.o minim.o \
46 regularize.o compare.o map.o REMD.o MCM_MD.o io.o \
47 MD.o MREMD.o CSA.o unres.o
50 #${EXE_FILE}: ${objects}
51 # ${FC} ${OPT} ${objects} -o ${EXE_FILE}
55 #NMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN
56 NOMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
58 #NOMPI: EXE_FILE = ../../bin/unres_MD-M_NO_MPI_F90_EL.exe
59 NOMPI: EXE_FILE = ../../bin/unres_NO_MPI_F90_EL.exe
62 cc -o compinfo compinfo.c
64 ${FC} ${FFLAGS} cinfo.f90
65 ${FC} ${objects} cinfo.o -o ${EXE_FILE}
67 # ${FC} ${objects} -Xlinker -M -o ${EXE_FILE}
68 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
69 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
70 #GAB: EXE_FILE = ../../bin/unres_MD-M_GAB_F90_EL_opt3.exe
71 GAB: EXE_FILE = ../../bin/unres_GAB_F90_EL.exe
73 cc -o compinfo compinfo.c
75 ${FC} ${FFLAGS} cinfo.f90
76 ${FC} ${OPT} ${objects} cinfo.o -o ${EXE_FILE}
78 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
79 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
80 #4P: EXE_FILE = ../../bin/unres_MD-M_4P_F90_EL_opt3.exe
81 4P: EXE_FILE = ../../bin/unres_4P_F90_EL.exe
83 cc -o compinfo compinfo.c
85 ${FC} ${FFLAGS} cinfo.f90
86 ${FC} ${OPT} ${objects} cinfo.o -o ${EXE_FILE}
88 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
90 #E0LL2Y: EXE_FILE = ../../bin/unres_MD-M_E0LL2Y_F90_EL_opt3.exe
91 E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_F90_EL.exe
93 cc -o compinfo compinfo.c
95 ${FC} ${FFLAGS} cinfo.f90
96 ${FC} ${OPT} ${objects} cinfo.o -o ${EXE_FILE}
103 rm -f *.o && rm -f *.mod && rm ${EXE_FILE} && rm -f compinfo && cd xdrf && make clean
107 ${FC} ${FFLAGS} ${CPPFLAGS} names.f90
109 io_units.o: io_units.f90
110 ${FC} ${FFLAGS} ${CPPFLAGS} io_units.f90
112 calc_data.o: calc_data.f90
113 ${FC} ${FFLAGS} ${CPPFLAGS} calc_data.f90
115 compare_data.o: compare_data.f90
116 ${FC} ${FFLAGS} ${CPPFLAGS} compare_data.f90
118 control_data.o: control_data.f90
119 ${FC} ${FFLAGS} ${CPPFLAGS} control_data.f90
121 CSA_data.o: CSA_data.f90
122 ${FC} ${FFLAGS} ${CPPFLAGS} CSA_data.f90
124 energy_data.o: energy_data.f90
125 ${FC} ${FFLAGS} ${CPPFLAGS} energy_data.f90
127 geometry_data.o: geometry_data.f90
128 ${FC} ${FFLAGS} ${CPPFLAGS} geometry_data.f90
130 map_data.o: map_data.f90
131 ${FC} ${FFLAGS} ${CPPFLAGS} map_data.f90
133 MCM_data.o: MCM_data.f90
134 ${FC} ${FFLAGS} ${CPPFLAGS} MCM_data.f90
136 MD_data.o: MD_data.f90
137 ${FC} ${FFLAGS} ${CPPFLAGS} MD_data.f90
139 minim_data.o: minim_data.f90
140 ${FC} ${FFLAGSm} ${CPPFLAGS} minim_data.f90
142 MPI_data.o: MPI_data.f90
143 ${FC} ${FFLAGS} ${CPPFLAGS} MPI_data.f90
145 REMD_data.o: REMD_data.f90
146 ${FC} ${FFLAGS} ${CPPFLAGS} REMD_data.f90
148 comm_local.o: comm_local.f90
149 ${FC} ${FFLAGS} ${CPPFLAGS} comm_local.f90
151 prng_32.o: prng_32.f90
152 ${FC} ${FFLAGS} ${CPPFLAGS} prng_32.f90
155 ${FC} ${FFLAGS} ${CPPFLAGS} math.f90
158 ${FC} ${FFLAGS} ${CPPFLAGS} random.f90
160 geometry.o: geometry.f90
161 ${FC} ${FFLAGS} ${CPPFLAGS} geometry.f90
163 md_calc.o: md_calc.f90
164 ${FC} ${FFLAGS1} ${CPPFLAGS} md_calc.f90
166 io_base.o: io_base.f90
167 ${FC} ${FFLAGS} ${CPPFLAGS} io_base.f90
170 ${FC} ${FFLAGSE} ${CPPFLAGS} energy.f90
172 check_bond.o: check_bond.f90
173 ${FC} ${FFLAGS} ${CPPFLAGS} check_bond.f90
175 control.o: control.f90
176 ${FC} ${FFLAGS} ${CPPFLAGS} control.f90
178 io_config.o: io_config.f90
179 ${FC} ${FFLAGS2} ${CPPFLAGS} io_config.f90
182 ${FC} ${FFLAGS} ${CPPFLAGS} MPI.f90
185 ${FC} ${FFLAGS1} ${CPPFLAGS} minim.f90
187 regularize.o: regularize.f90
188 ${FC} ${FFLAGS} ${CPPFLAGS} regularize.f90
190 compare.o: compare.f90
191 ${FC} ${FFLAGS} ${CPPFLAGS} compare.f90
194 ${FC} ${FFLAGS} ${CPPFLAGS} map.f90
196 muca_md.o: muca_md.f90
197 ${FC} ${FFLAGS} ${CPPFLAGS} muca_md.f90
200 ${FC} ${FFLAGSE} ${CPPFLAGS} REMD.f90
203 ${FC} ${FFLAGS} ${CPPFLAGS} MCM_MD.f90
206 ${FC} ${FFLAGS} ${CPPFLAGS} io.f90
209 ${FC} ${FFLAGSE} ${CPPFLAGS} MD.f90
212 ${FC} ${FFLAGS} ${CPPFLAGS} MREMD.f90
215 ${FC} ${FFLAGS} ${CPPFLAGS} CSA.f90
218 ${FC} ${FFLAGS} ${CPPFLAGS} unres.f90