1 | # Makefile: smmp
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2 |
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3 | #.SILENT:
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4 |
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5 | %_p.o : %_p.f
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6 | $(MPIF90) $(F_FLAGS) $<
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7 |
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8 | %_p.o : %_p.F
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9 | $(MPIF90) $(F_FLAGS) $<
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10 |
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11 | .SUFFIXES: .o .f
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12 | .f.o:
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13 | $(F90) $(F_FLAGS) $<
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14 |
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15 | .SUFFIXES: .o .f90
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16 | .f90.o:
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17 | $(F90) $(F_FLAGS) $<
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18 |
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19 | .SUFFIXES: .o .F90
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20 | .F90.o:
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21 | $(F90) $(F_FLAGS) $<
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22 | # ==================================== Variables for compiling and linking
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23 | L_FLAGS=-g
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24 | # Linker flags
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25 | # Default flags, e.g., for gfortran, g77
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26 | L_FLAGS=-O2 -g
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27 |
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28 | # Flags for Intel's ifort
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29 | #L_FLAGS=-O3 -axT -g
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30 | #L_FLAGS=-fast -parallel
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31 | # FLAGS for Cray
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32 | # L_FLAGS=-fast -Mipa
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33 |
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34 | # Flags for xlf
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35 | # L_FLAGS=-O3 -qhot -q64 -qipa -qextname=flush
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36 |
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37 | # Optimized flag for gfortran on an i686 platform
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38 | # L_FLAGS=-fPIC -O3 -funroll-loops -mmmx -msse2 -msse -march=i686 -malign-double -fomit-frame-pointer
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39 |
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40 | # Compiler flags
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41 | # Default flags, e.g., for gfortran, g77
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42 | F_FLAGS=-c -O2 -g
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43 | # Flags for Intel's ifort
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44 | #F_FLAGS=-c -O3 -axT -g
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45 | #F_FLAGS=-c -fast -parallel
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46 | # Flags for debugging build
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47 | # F_FLAGS=-c -O0 -g
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48 | # FLAGS for Cray
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49 | #F_FLAGS=-c -fast -Mipa -Minfo
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50 | # Flags for xlf
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51 | #F_FLAGS=-c -O3 -qhot -q64 -qipa -qextname=flush
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52 |
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53 | # Optimized flag for gfortran on an i686 platform
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54 | # F_FLAGS=-c -fPIC -O3 -funroll-loops -mmmx -msse2 -msse -march=i686 -malign-double -fomit-frame-pointer
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55 |
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56 | # Select your compiler
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57 | #F90=ifort
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58 | #F90=pgf90
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59 | #F90=xlf
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60 | F90=gfortran
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61 | MPIF90=mpif90
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62 |
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63 |
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64 | # ______________________________________________ Name of program
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65 | PROG=smmp
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66 | # ______________________________________________ Objects
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67 | OBJ=redseq.o bldmol.o getmol.o redvar.o setvar.o \
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68 | difang.o setmvs.o mklist.o redstr.o dihedr.o enyflx.o addend.o opeflx.o opeshe.o minim.o minqsn.o\
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69 | contacts.o hbond.o helix.o anneal.o metropolis.o rgyr.o zimmer.o \
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70 | canon.o mulcan_par_mod.o outvar.o outpdb.o \
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71 | pdbread.o rmsdfun.o enyreg.o opereg.o mincjg.o cnteny.o \
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72 | init_energy.o init_molecule.o gradient.o energy.o \
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73 | regul.o nursvr.o twister.o eninteract.o bgs.o eyabgn.o enylun.o utilities.o\
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74 | partem_s.o esolan.o opesol.o init_lund.o enyshe_simple.o timer.o
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75 | #_________Serial implementation of ECEPP/3 and solvent
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76 | SOBJ=enyshe.o enysol.o
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77 | #_________Parallel implementation of ECEPP/3 and solvent
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78 | POBJ=enyshe_p.o enysol_p.o partem_p.o
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79 |
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80 | FILES=metropolis.f energy.f enyflx.f enyreg.f enyshe.f enysol.f redseq.f bldmol.f \
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81 | getmol.f redvar.f setvar.f difang.f setmvs.f mklist.f redstr.f dihedr.f addend.f \
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82 | opeflx.f opeshe.f minim.f minqsn.f contacts.f hbond.f helix.f anneal.f rgyr.f \
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83 | zimmer.f canon.f outvar.f outpdb.f \
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84 | pdbread.f rmsdfun.f opereg.f mincjg.f cnteny.f init_energy.f init_molecule.f \
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85 | gradient.f regul.f nursvr.f twister.f eninteract.f bgs.f eyabgn.f enylun.f \
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86 | mulcan_par_mod.f90 esolan.f opesol.f init_lund.f90
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87 | # partem_s.f
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88 |
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89 |
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90 | pyInterface=init_molecule init_energy \
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91 | init_lund sgrnd energy helix zimmer rgyr rmsdfun \
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92 | anneal outpdb minim regul contacts interhbond hbond setvar\
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93 | enysol
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94 | #canon mulcan_par mulcan_sim metropolis
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95 | # ============================================== Linking
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96 | all: $(PROG)
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97 |
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98 | $(PROG): $(OBJ) $(SOBJ) main.o
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99 | $(F90) -o $(PROG) $(L_FLAGS) main.o $(OBJ) $(SOBJ)
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100 |
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101 | # Build parallel version of SMMP.
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102 | parallel: $(OBJ) $(POBJ) main_p.o
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103 | $(MPIF90) -o $(PROG) $(L_FLAGS) main_p.o $(OBJ) $(POBJ)
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104 |
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105 | # Cross compile for BlueGene/L
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106 | bgl: BGL_L_FLAGS = -L$(BGLSYS)/lib -lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -qextname=flush
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107 | bgl: F_FLAGS = -c -O5 -qhot -g -I$(BGLSYS)/include -L$(BGLSYS)/lib -qarch=440 -qtune=440 -qextname=flush
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108 | bgl: BGL_F90 = blrts_xlf
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109 | bgl: F90 = $(BGL_F90)
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110 | bgl: MPIF90 = $(BGL_F90)
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111 | bgl: CC = blrts_xlc
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112 | bgl: LIBSF_MPI=-lmpich.rts -lfmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts
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113 |
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114 | bgl: $(OBJ) $(POBJ) main_bgl_p.o
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115 | $(BGL_F90) -o $(PROG).rts $(BGL_L_FLAGS) main_bgl_p.o $(OBJ) $(POBJ) $(LIBSF_MPI)
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116 |
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117 | # Cross compile for BlueGene/P
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118 | bgp: BGP_SYS = /bgsys/drivers/ppcfloor/comm
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119 | bgp: DIRCOMP = /opt/ibmcmp/xlf/bg/11.1/bin
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120 | bgp: BGP_L_FLAGS = -O3 -qhot -g -I$(BGP_SYS)/include -qarch=440 -qtune=440 -qextname=flush
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121 | bgp: F_FLAGS = -c -O3 -qhot -g -I$(BGP_SYS)/include -qarch=440 -qtune=440 -qextname=flush
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122 | bgp: BGP_F90 = bgxlf
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123 | bgp: F90 = $(BGP_F90)
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124 | bgp: MPIF90 = $(BGP_F90)
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125 | bgp: LIBS=-Wl,-allow-multiple-definition $(MASS) $(ESSL) -L$(BGP_SYS)/lib -lmpich.cnk -ldcmfcoll.cnk -ldcmf.cnk -L/bgsys/drivers/ppcfloor/runtime/SPI -lSPI.cna -lrt -lpthread
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126 |
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127 | bgp: $(OBJ) $(POBJ) main_p.o
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128 | $(BGP_F90) -o $(PROG).rts $(BGP_L_FLAGS) main_p.o $(OBJ) $(POBJ) $(LIBS)
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129 |
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130 | # Build the python bindings
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131 | #
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132 | # The following line creates a minimal interface
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133 | #
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134 | # f2py --overwrite-signature -h basic_smmp.pyf -m smmp init_molecule.f init_energy.f energy.f utilities.f
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135 | #
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136 | # The following line includes the minimum set of files needed to fullfill all dependencies.
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137 | #
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138 | # f2py -c -m smmp_p basic_smmp.pyf init_molecule.f init_energy.f bldmol.f nursvr.f pdbread.f redvar.f redseq.f outvar.f redstr.f enysol.f setmvs.f mklist.f getmol.f helix.f contacts.f dihedr.f setvar.f init_lund.f90 rmsdfun.f addend.f difang.f
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139 | pybind: $(FILES)
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140 | #./rmexclpoint.py $(FILES)
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141 | f2py -c -m smmp smmp.pyf $(FILES) --fcompiler=gnu95
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142 | #./restoreexclpoint.py $(FILES)
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143 |
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144 | # Compile bindings that include enyshe_p
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145 | ppybind: basic_smmp.pyf init_molecule.f init_energy.f bldmol.f nursvr.f pdbread.f redvar.f redseq.f outvar.f redstr.f enysol.f setmvs.f mklist.f getmol.f helix.f contacts.f dihedr.f setvar.f init_lund.f90 rmsdfun.f addend.f difang.f energy.f enyshe_p.f enyflx.f enylun.f eninteract.f enyreg.f eyabgn.f esolan.f gradient.f twister.f opesol.f opeflx.f opereg.f opeshe.f utilities.f
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146 | f2py -c -m smmp_p basic_smmp.pyf init_molecule.f init_energy.f bldmol.f nursvr.f pdbread.f redvar.f redseq.f outvar.f redstr.f enysol_p.f setmvs.f mklist.f getmol.f helix.f contacts.f dihedr.f setvar.f init_lund.f90 rmsdfun.f addend.f difang.f energy.f enyshe_p.f enyflx.f enylun.f eninteract.f enyreg.f eyabgn.f esolan.f gradient.f twister.f opesol.f opeflx.f opereg.f opeshe.f utilities.f -I/usr/lib/mpi/gcc/openmpi/include -I/usr/lib/mpi/gcc/openmpi/lib -L/usr/lib/mpi/gcc/openmpi/lib -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -lutil -lm -ldl
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147 |
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148 | newbasicpybind: init_molecule.f init_energy.f energy.f utilities.f
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149 | f2py --overwrite-signature -h basic_smmp.pyf -m smmp_p init_molecule.f init_energy.f energy.f utilities.f
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150 |
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151 | newpybind: $(FILES)
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152 | ./rmexclpoint.py $(FILES)
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153 | # mv smmp.pyf smmp.pyf.bak
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154 | f2py -h min_smmp.pyf -m smmp only: ${pyInterface} : $(FILES)
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155 | ./restoreexclpoint.py $(FILES)
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156 |
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157 | doc:
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158 | $(MAKE) -w -C doc/
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159 | doxygen pySMMP.doxygen
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160 |
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161 | examples: $(PROG)
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162 | $(MAKE) -w -C EXAMPLES/
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163 |
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164 | # ______________________________________________ Dependancies
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165 | main.o: multicanonical.mod
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166 |
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167 | multicanonical.mod: mulcan_par_mod.f90
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168 | $(F90) $(F_FLAGS) mulcan_par_mod.f90
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169 |
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170 | # enyshe_p.o:
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171 | # $(MPIF90) $(F_FLAGS) enyshe_p.f
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172 | # enysol_p.o:
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173 | # $(MPIF90) $(F_FLAGS) enysol_p.f
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174 | # partem_p.o:
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175 | # $(MPIF90) $(F_FLAGS) partem_p.f
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176 | # main_p.o:
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177 | # $(MPIF90) $(F_FLAGS) main_p.f
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178 |
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179 | main.o redseq.o eyring.o bldmol.o getmol.o redvar.o setvar.o \
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180 | difang.o setmvs.o mklist.o redstr.o dihedr.o enyflx.o\
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181 | enyshe.o addend.o opeflx.o opeshe.o minim.o minqsn.o enysol.o esolan.o\
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182 | contacts.o hbond.o helix.o anneal.o metropolis.o rgyr.o zimmer.o\
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183 | pdbvars.o rmsdfun.o enyreg.o opereg.o cnteny.o opesol.o\
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184 | init_energy.o init_molecule.o gradient.o energy.o nursvr.o\
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185 | regul.o eninteract.o bgs.o eyabgn.o enylun.o \
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186 | canon.o mulcan_par.o mulcan_sim.o outvar.o outpdb.o partem_s.o: INCL.H
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187 |
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188 | pdbread.o enyreg.o opereg.o init_molecule.o regul.o: INCP.H
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189 |
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190 | .PHONY: clean, restore, doc
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191 | clean:
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192 | $(MAKE) -w -C EXAMPLES/ clean
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193 | rm -f smmp core* *.o *~ *.mod
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194 | restore:
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195 | ./restoreexclpoint.py $(FILES)
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196 |
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197 | # end
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