ShellSet/Makefile at main · JonBMay/ShellSet · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
# Makefile for ShellSet

# ----- Macros -----
# Compilers
FC  = ifort
MPI = mpiifort

# Compiler Flags
INCL  = -I${MKLROOT}/include/intel64/ilp64 -I"${MKLROOT}/include"
DBFLAGS  = -check all -traceback -debug -check noarg_temp_created
OPTFLAGS = -xHost -ipo -unroll-aggressive

# Linker Flags
MKLFLAGS = -qmkl=parallel

# Paths for prerequisites
vpath %.f90 src
vpath %.o lib
vpath %.DB.o lib_DB
vpath %.OPT.o lib_OPT

# Object Files
OBJS    = ShellSetMain.o OrbScore2.o MOD_Score.o SHELLS_v5.0.o MOD_Shells.o OrbData5.o MOD_Data.o \
       DMods.o MOD_VarCheck.o MOD_ShellSet.o MOD_SharedVars.o mkl_service.o lapack.o

OBJSDB  = ShellSetMain.DB.o OrbScore2.DB.o MOD_Score.DB.o SHELLS_v5.0.DB.o MOD_Shells.DB.o OrbData5.DB.o MOD_Data.DB.o \
       DMods.DB.o MOD_VarCheck.DB.o MOD_ShellSet.DB.o MOD_SharedVars.DB.o mkl_service.DB.o lapack.DB.o

OBJSOPT = ShellSetMain.OPT.o OrbScore2.OPT.o MOD_Score.OPT.o SHELLS_v5.0.OPT.o MOD_Shells.OPT.o OrbData5.OPT.o MOD_Data.OPT.o \
       DMods.OPT.o MOD_VarCheck.OPT.o MOD_ShellSet.OPT.o MOD_SharedVars.OPT.o mkl_service.OPT.o lapack.OPT.o

# Executable Files
PROG = ShellSet.exe
DB   = ShellSet_DB.exe
OPT  = ShellSet_OPT.exe


# ----- Targets -----
# Program
ShellSet: $(PROG)
ShellSet: CMPLFLAGS = -I"lib"

# Debug
debug: $(DB)
debug: CMPLFLAGS = -I"lib_DB" $(DBFLAGS)

# Optimised
optimal: $(OPT)
optimal: CMPLFLAGS = -I"lib_OPT" $(OPTFLAGS)

# Cleaning
clean:
	rm -rf src/*.bak INPUT/*.bak iteration* Error/ NonFatalError* ModelError* *.mod *.o *.bak
	clear
cleanall:
	rm -rf src/*.bak INPUT/*.bak iteration* Error/ NonFatalError* ModelError* *.mod *.o *.bak lib/  lib_DB/  lib_OPT/ FatalError* *.exe *.py
	clear


# ----- Building & Linking -----

# ----- Create Program -----
%.o: %.f90
	@echo "compiling $<"
	@$(FC) -diag-disable 10145 $(INCL) $(CMPLFLAGS) -c $^ ||:

$(PROG): $(OBJS)
	@[ -d lib ] || mkdir -p lib
	@echo "creating $(PROG)"
	@$(MPI) $(MKLFLAGS) $(INCL) -o $@ $^ ||:
	@mv *.o *.mod lib 2>/dev/null ||:
	@cp -u src/*.py  . 2>/dev/null ||:

# ----- Create Debug -----
%.DB.o: %.f90
	@echo "compiling $<"
	@$(FC) -diag-disable 10145 $(INCL) $(CMPLFLAGS) -c $^ ||:
	@mv $*.o $*.DB.o	||:

$(DB): $(OBJSDB)
	@[ -d lib_DB ] || mkdir -p lib_DB
	@echo "creating $(DB)"
	@$(MPI) -diag-disable 10182 $(MKLFLAGS) $(INCL) $(DBFLAGS) -o $@ $^ ||:
	@mv *.DB.o *.mod lib_DB 2>/dev/null ||:
	@cp -u src/*.py  . 2>/dev/null ||:

# ----- Create Optimal -----
%.OPT.o: %.f90
	@echo "compiling $<"
	@$(FC) -diag-disable 10145 $(INCL) $(CMPLFLAGS) -c $^ ||:
	@mv $*.o $*.OPT.o ||:

$(OPT): $(OBJSOPT)
	@[ -d lib_OPT ] || mkdir -p lib_OPT
	@echo "creating $(OPT)"
	@$(MPI) $(MKLFLAGS) $(INCL) $(OPTFLAGS) -o $@ $^ ||:
	@mv *.OPT.o *.mod lib_OPT 2>/dev/null ||:
	@cp -u src/*.py  . 2>/dev/null ||:


# ----- Dependency chains -----
ShellSetMain.o   : ShellSetMain.f90 MOD_SharedVars.o MOD_ShellSet.o mkl_service.o SHELLS_v5.0.o OrbScore2.o OrbData5.o MOD_VarCheck.o
OrbScore2.o      : OrbScore2.f90    MOD_SharedVars.o MOD_ShellSet.o DMods.o lapack.o MOD_Score.o
MOD_Shells.o     : MOD_Shells.f90   MOD_SharedVars.o MOD_ShellSet.o DMods.o lapack.o
MOD_Score.o      : MOD_Score.f90    MOD_SharedVars.o MOD_ShellSet.o DMods.o
SHELLS_v5.0.o    : SHELLS_v5.0.f90  MOD_SharedVars.o MOD_ShellSet.o MOD_Shells.o
OrbData5.o       : OrbData5.f90     MOD_SharedVars.o MOD_ShellSet.o MOD_Data.o
MOD_Data.o       : MOD_Data.f90     MOD_SharedVars.o MOD_ShellSet.o
MOD_VarCheck.o   : MOD_VarCheck.f90 MOD_SharedVars.o MOD_ShellSet.o
DMods.o          : DMods.f90        MOD_SharedVars.o MOD_ShellSet.o
MOD_ShellSet.o   : MOD_ShellSet.f90 MOD_SharedVars.o
MOD_SharedVars.o : MOD_SharedVars.f90
mkl_service.o    : mkl_service.f90
lapack.o         : lapack.f90


ShellSetMain.DB.o   : ShellSetMain.f90 MOD_SharedVars.DB.o MOD_ShellSet.DB.o mkl_service.DB.o SHELLS_v5.0.DB.o OrbScore2.DB.o OrbData5.DB.o MOD_VarCheck.DB.o
OrbScore2.DB.o      : OrbScore2.f90    MOD_SharedVars.DB.o MOD_ShellSet.DB.o DMods.DB.o lapack.DB.o MOD_Score.DB.o
MOD_Shells.DB.o     : MOD_Shells.f90   MOD_SharedVars.DB.o MOD_ShellSet.DB.o DMods.DB.o lapack.DB.o
MOD_Score.DB.o      : MOD_Score.f90    MOD_SharedVars.DB.o MOD_ShellSet.DB.o DMods.DB.o
SHELLS_v5.0.DB.o    : SHELLS_v5.0.f90  MOD_SharedVars.DB.o MOD_ShellSet.DB.o MOD_Shells.DB.o
OrbData5.DB.o       : OrbData5.f90     MOD_SharedVars.DB.o MOD_ShellSet.DB.o MOD_Data.DB.o
MOD_Data.DB.o       : MOD_Data.f90     MOD_SharedVars.DB.o MOD_ShellSet.DB.o
MOD_VarCheck.DB.o   : MOD_VarCheck.f90 MOD_SharedVars.DB.o MOD_ShellSet.DB.o
DMods.DB.o          : DMods.f90        MOD_SharedVars.DB.o MOD_ShellSet.DB.o
MOD_ShellSet.DB.o   : MOD_ShellSet.f90 MOD_SharedVars.DB.o
MOD_SharedVars.DB.o : MOD_SharedVars.f90
mkl_service.DB.o    : mkl_service.f90
lapack.DB.o         : lapack.f90


ShellSetMain.OPT.o   : ShellSetMain.f90 MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o mkl_service.OPT.o SHELLS_v5.0.OPT.o OrbScore2.OPT.o OrbData5.OPT.o MOD_VarCheck.OPT.o
OrbScore2.OPT.o      : OrbScore2.f90    MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o DMods.OPT.o lapack.OPT.o MOD_Score.OPT.o
MOD_Shells.OPT.o     : MOD_Shells.f90   MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o DMods.OPT.o lapack.OPT.o
MOD_Score.OPT.o      : MOD_Score.f90    MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o DMods.OPT.o
SHELLS_v5.0.OPT.o    : SHELLS_v5.0.f90  MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o MOD_Shells.OPT.o
OrbData5.OPT.o       : OrbData5.f90     MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o MOD_Data.OPT.o
MOD_Data.OPT.o       : MOD_Data.f90     MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o
MOD_VarCheck.OPT.o   : MOD_VarCheck.f90 MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o
DMods.OPT.o          : DMods.f90        MOD_SharedVars.OPT.o MOD_ShellSet.OPT.o
MOD_ShellSet.OPT.o   : MOD_ShellSet.f90 MOD_SharedVars.OPT.o
MOD_SharedVars.OPT.o : MOD_SharedVars.f90
mkl_service.OPT.o    : mkl_service.f90
lapack.OPT.o         : lapack.f90