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} $*.f90
43 data = names.o io_units.o calc_data.o compare_data.o control_data.o \
44 CSA_data.o energy_data.o geometry_data.o map_data.o \
45 MCM_data.o MD_data.o minim_data.o MPI_data.o REMD_data.o comm_local.o
48 prng_32.o math.o random.o geometry.o md_calc.o io_base.o energy.o check_bond.o muca_md.o\
49 control.o io_config.o MPI.o minim.o fdisy.o fdiag.o machpd.o \
50 regularize.o compare.o map.o REMD.o MCM_MD.o io.o \
51 MD.o MREMD.o CSA.o unres.o quindibisectok.o quindet2ok.o
54 #${EXE_FILE}: ${objects}
55 # ${FC} ${OPT} ${objects} -o ${EXE_FILE}
59 #NMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DISNAN
60 NOMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
62 #NOMPI: EXE_FILE = ../../bin/unres_MD-M_NO_MPI_F90_EL.exe
63 NOMPI: EXE_FILE = ../../bin/unres_NO_MPI_F90_EL.exe
65 NOMPI: ${data} ${objects}
66 cc -o compinfo compinfo.c
68 ${FC} ${FFLAGS} cinfo.f90
69 ${FC} ${data} ${objects} cinfo.o -o ${EXE_FILE}
71 # ${FC} ${objects} -Xlinker -M -o ${EXE_FILE}
72 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
73 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
74 #GAB: EXE_FILE = ../../bin/unres_MD-M_GAB_F90_EL_opt3.exe
75 GAB: EXE_FILE = ../../bin/unres_GAB_F90_EL.exe
76 GAB: ${data} ${objects}
77 cc -o compinfo compinfo.c
79 ${FC} ${FFLAGS} cinfo.f90
80 ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
82 4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
83 -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
84 #4P: EXE_FILE = ../../bin/unres_MD-M_4P_F90_EL_opt3.exe
85 4P: EXE_FILE = ../../bin/unres_4P_F90_EL.exe
87 cc -o compinfo compinfo.c
89 ${FC} ${FFLAGS} cinfo.f90
90 ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
92 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
95 E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_F90_EL.exe
96 #E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_5DiaF90_EL.exe
97 E0LL2Y: ${data} ${objects}
98 cc -o compinfo compinfo.c
100 ${FC} ${FFLAGS} cinfo.f90
101 ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
103 NEWGRAD: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
104 -DSPLITELE -DLANG0 -DCARGRAD -DFIVEDIAG
105 NEWGRAD: EXE_FILE = ../../bin/unres_E0LL2Y_F90_EL-NEWG.exe
106 NEWGRAD: ${data} ${objects}
107 cc -o compinfo compinfo.c
109 ${FC} ${FFLAGS} cinfo.f90
110 ${FC} ${OPT} ${data} ${objects} cinfo.o -o ${EXE_FILE}
117 rm -f *.o && rm -f *.mod && rm -f compinfo && cd xdrf && make clean
118 # rm -f *.o && rm -f *.mod && rm ${EXE_FILE} && rm -f compinfo && cd xdrf && make clean
121 names.o: ${DATA_FILE}/names.f90
122 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/names.f90
124 io_units.o: ${DATA_FILE}/io_units.f90
125 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/io_units.f90
127 calc_data.o: ${DATA_FILE}/calc_data.f90
128 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/calc_data.f90
130 compare_data.o: ${DATA_FILE}/compare_data.f90
131 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/compare_data.f90
133 control_data.o: ${DATA_FILE}/control_data.f90
134 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/control_data.f90
136 CSA_data.o: ${DATA_FILE}/CSA_data.f90
137 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/CSA_data.f90
139 energy_data.o: ${DATA_FILE}/energy_data.f90
140 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/energy_data.f90
142 geometry_data.o: ${DATA_FILE}/geometry_data.f90
143 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/geometry_data.f90
145 map_data.o: ${DATA_FILE}/map_data.f90
146 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/map_data.f90
148 MCM_data.o: ${DATA_FILE}/MCM_data.f90
149 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MCM_data.f90
151 MD_data.o: ${DATA_FILE}/MD_data.f90
152 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MD_data.f90
154 minim_data.o: ${DATA_FILE}/minim_data.f90
155 ${FC} ${FFLAGSm} ${CPPFLAGS} ${DATA_FILE}/minim_data.f90
157 MPI_data.o: ${DATA_FILE}/MPI_data.f90
158 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/MPI_data.f90
160 REMD_data.o: ${DATA_FILE}/REMD_data.f90
161 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/REMD_data.f90
163 comm_local.o: ${DATA_FILE}/comm_local.f90
164 ${FC} ${FFLAGS} ${CPPFLAGS} ${DATA_FILE}/comm_local.f90
166 prng_32.o: prng_32.f90
167 ${FC} ${FFLAGS} ${CPPFLAGS} prng_32.f90
170 ${FC} ${FFLAGS} ${CPPFLAGS} math.f90
173 ${FC} ${FFLAGS} ${CPPFLAGS} random.f90
175 geometry.o: geometry.f90
176 ${FC} ${FFLAGS} ${CPPFLAGS} geometry.f90
178 md_calc.o: md_calc.f90
179 ${FC} ${FFLAGS1} ${CPPFLAGS} md_calc.f90
181 io_base.o: io_base.f90
182 ${FC} ${FFLAGS} ${CPPFLAGS} io_base.f90
185 ${FC} ${FFLAGSE} ${CPPFLAGS} energy.f90
187 check_bond.o: check_bond.f90
188 ${FC} ${FFLAGS} ${CPPFLAGS} check_bond.f90
190 control.o: control.F90
191 ${FC} ${FFLAGS} ${CPPFLAGS} control.F90
193 io_config.o: io_config.f90
194 ${FC} ${FFLAGS2} ${CPPFLAGS} io_config.f90
197 ${FC} ${FFLAGS} ${CPPFLAGS} MPI.f90
200 ${FC} ${FFLAGS1} ${CPPFLAGS} minim.f90
202 regularize.o: regularize.f90
203 ${FC} ${FFLAGS} ${CPPFLAGS} regularize.f90
205 compare.o: compare.F90
206 ${FC} ${FFLAGS} ${CPPFLAGS} compare.F90
209 ${FC} ${FFLAGS} ${CPPFLAGS} map.f90
211 muca_md.o: muca_md.f90
212 ${FC} ${FFLAGS} ${CPPFLAGS} muca_md.f90
215 ${FC} ${FFLAGSE} ${CPPFLAGS} REMD.f90
218 ${FC} ${FFLAGS} ${CPPFLAGS} MCM_MD.f90
221 ${FC} ${FFLAGS} ${CPPFLAGS} io.f90
224 ${FC} ${FFLAGSE} ${CPPFLAGS} MD.f90
227 ${FC} ${FFLAGS} ${CPPFLAGS} MREMD.f90
230 ${FC} ${FFLAGS} ${CPPFLAGS} CSA.f90
233 ${FC} ${FFLAGS} ${CPPFLAGS} unres.f90
235 quindibisectok.o: quindibisectok.F90
236 ${FC} ${FFLAGS} ${CPPFLAGS} quindibisectok.F90
238 quindet2ok.o: quindet2ok.F90
239 ${FC} ${FFLAGS} ${CPPFLAGS} quindet2ok.F90