root / src / Makefile @ 2
Historique | Voir | Annoter | Télécharger (8,97 ko)
| 1 |
################### Makefile for Path ############ |
|---|---|
| 2 |
# (C) PFL 2008 |
| 3 |
################################################# |
| 4 |
# Change the value of Machine before compiling |
| 5 |
# You might also have to edit the location of |
| 6 |
# some libraries (like mkl for ifort) |
| 7 |
|
| 8 |
Machine=gfortran |
| 9 |
|
| 10 |
########################################### |
| 11 |
# # |
| 12 |
########### Main supported compilers ## |
| 13 |
# # |
| 14 |
########################################### |
| 15 |
ifeq ($(Machine),ifort) |
| 16 |
# Flags for Ifort |
| 17 |
COMP=/opt/intel/fc/9.1.036/bin/ifort |
| 18 |
F90=${COMP}
|
| 19 |
LINK=${COMP} -Vaxlib -L/usr/lib/ -L/opt/intel/mkl/8.1/lib/32/ -lguide -lpthread -lmkl_lapack -lmkl_ia32 -lmkl
|
| 20 |
FreeF=-FR |
| 21 |
endif |
| 22 |
|
| 23 |
ifeq ($(Machine),g95) |
| 24 |
# Flags for g95 |
| 25 |
COMP=g95 -g -save-temps -Wall -fbounds-check |
| 26 |
#COMP=g95 -fbounds-check -g -ftrace=full -ftrace=frame -save-temps |
| 27 |
F90=${COMP}
|
| 28 |
F77=${COMP}
|
| 29 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
| 30 |
FreeF=-ffree-form |
| 31 |
endif |
| 32 |
|
| 33 |
ifeq ($(Machine),gfortran) |
| 34 |
# Flags for gfortran |
| 35 |
COMP=gfortran -g -Wall -fbounds-check |
| 36 |
#COMP=g95 -fbounds-check -g -ftrace=full -ftrace=frame -save-temps |
| 37 |
F90=${COMP}
|
| 38 |
F77=${COMP}
|
| 39 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
| 40 |
FreeF=-ffree-form |
| 41 |
endif |
| 42 |
|
| 43 |
|
| 44 |
ifeq ($(Machine),pgf) |
| 45 |
# Flags for PGF |
| 46 |
COMP=pgf90 |
| 47 |
FLAGS= -mp -fast -Kieee -fastsse -tpp7 -Mipa=fast |
| 48 |
F90=$(COMP) -c $(FLAGS) |
| 49 |
LINK=pgf90 $(FLAGS) -L/usr/local/pgi/linux86/6.2/lib -llapack -lblas -lpthread |
| 50 |
FreeF=-Mfree |
| 51 |
endif |
| 52 |
|
| 53 |
ifeq ($(Machine),pathscale) |
| 54 |
# Flags for PathScale |
| 55 |
COMP=/softs/pathscale/bin/pathf90 |
| 56 |
F90=${COMP}
|
| 57 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
| 58 |
FreeF=-FR |
| 59 |
endif |
| 60 |
|
| 61 |
ifeq ($(Machine),xlf) |
| 62 |
# Flags for Xlf |
| 63 |
COMP=xlf |
| 64 |
F90=${COMP}
|
| 65 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
| 66 |
FreeF=-qfree |
| 67 |
endif |
| 68 |
|
| 69 |
############################################ |
| 70 |
# |
| 71 |
# national center |
| 72 |
# |
| 73 |
############################################ |
| 74 |
# |
| 75 |
#### IDRIS |
| 76 |
# |
| 77 |
ifeq ($(Machine),vargas) |
| 78 |
# Flags for Xlf |
| 79 |
COMP=xlf |
| 80 |
F90=${COMP}
|
| 81 |
F77=${COMP}
|
| 82 |
LINK=${COMP} -L/usr/lib/
|
| 83 |
FreeF=-qfree |
| 84 |
endif |
| 85 |
|
| 86 |
ifeq ($(Machine),idris) |
| 87 |
# Flags for Xlf |
| 88 |
COMP=xlf |
| 89 |
F90=${COMP}
|
| 90 |
F77=${COMP}
|
| 91 |
LINK=${COMP} -L/usr/lib/
|
| 92 |
FreeF=-qfree |
| 93 |
endif |
| 94 |
# |
| 95 |
#### CINES |
| 96 |
# |
| 97 |
|
| 98 |
ifeq ($(Machine),jade) |
| 99 |
# Flags for Ifort |
| 100 |
COMP=ifort |
| 101 |
F90=${COMP}
|
| 102 |
F77=${COMP}
|
| 103 |
LINK=${COMP} -lguide -lpthread
|
| 104 |
FreeF=-FR |
| 105 |
endif |
| 106 |
|
| 107 |
ifeq ($(Machine),zeus) |
| 108 |
# Flags for Xlf |
| 109 |
COMP=xlf |
| 110 |
F90=${COMP}
|
| 111 |
F77=${COMP}
|
| 112 |
LINK=${COMP} -L/usr/lib/
|
| 113 |
FreeF=-qfree |
| 114 |
endif |
| 115 |
|
| 116 |
|
| 117 |
############################################ |
| 118 |
# |
| 119 |
# local machines at the ENS Lyon |
| 120 |
# |
| 121 |
############################################ |
| 122 |
|
| 123 |
ifeq ($(Machine),arq) |
| 124 |
# Flags for arq Ifort |
| 125 |
COMP=ifort |
| 126 |
F90=${COMP} -g -check all -traceback
|
| 127 |
F77=${F90}
|
| 128 |
#F90=${COMP}
|
| 129 |
LINK=${COMP} -lguide -lpthread
|
| 130 |
FreeF=-FR |
| 131 |
endif |
| 132 |
|
| 133 |
|
| 134 |
|
| 135 |
ifeq ($(Machine),arqP) |
| 136 |
# Flags for arq Ifort |
| 137 |
COMP=ifort |
| 138 |
F90=${COMP} -g -check bounds -check format -check uninit -traceback
|
| 139 |
F77=${F90}
|
| 140 |
#F90=${COMP}
|
| 141 |
LINK=${COMP} -lguide -lpthread -L/usr/lib/ \
|
| 142 |
-L/opt/intel/Compiler/11.1/064/mkl/lib/64 \ |
| 143 |
-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
| 144 |
-lmkl_core -Wl,--end-group -lpthread |
| 145 |
FreeF=-FR |
| 146 |
endif |
| 147 |
|
| 148 |
ifeq ($(Machine),arqg) |
| 149 |
# Flags for arq GFortran |
| 150 |
COMP=gfortran |
| 151 |
F90=${COMP}
|
| 152 |
F77=${F90}
|
| 153 |
#F90=${COMP}
|
| 154 |
LINK=${COMP} -L/usr/lib/ -llapack -lblas
|
| 155 |
FreeF=-ffree-form |
| 156 |
endif |
| 157 |
|
| 158 |
ifeq ($(Machine),psmn) |
| 159 |
# Flags for PSMN PathScale |
| 160 |
COMP=/softs/pathscale/bin/pathf90 |
| 161 |
F90=${COMP}
|
| 162 |
LINK=${COMP} -L/usr/lib/
|
| 163 |
FreeF=-FR |
| 164 |
endif |
| 165 |
|
| 166 |
ifeq ($(Machine),psmnI) |
| 167 |
# Flags for PSMN Ifort v12 |
| 168 |
COMP=ifort |
| 169 |
F90=${COMP} -g -check all -traceback
|
| 170 |
F77=${F90}
|
| 171 |
#F90=${COMP}
|
| 172 |
LINK=${COMP} -L/softs/intel/v12.0.084/mkl/lib/intel64 \
|
| 173 |
-L/softs/intel/v12.0.084/lib/intel64 -L/usr/lib \ |
| 174 |
-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
| 175 |
-lmkl_core -Wl,--end-group |
| 176 |
FreeF=-FR |
| 177 |
endif |
| 178 |
|
| 179 |
|
| 180 |
ifeq ($(Machine),psmnI11) |
| 181 |
# Flags for PSMN Ifort v11 |
| 182 |
COMP=ifort |
| 183 |
F90=${COMP} -g -check all -traceback
|
| 184 |
F77=${F90}
|
| 185 |
#F90=${COMP}
|
| 186 |
LINK=${COMP} -lguide -lpthread -L/usr/lib/ \
|
| 187 |
-L/softs/intel/v11.1.069/mkl/lib/em64t \ |
| 188 |
-Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \ |
| 189 |
-lmkl_core -Wl,--end-group -lpthread |
| 190 |
FreeF=-FR |
| 191 |
endif |
| 192 |
|
| 193 |
|
| 194 |
ifeq ($(Machine),duo) |
| 195 |
# Flags for DUO Ifort |
| 196 |
COMP=/opt/intel/fc/9.1.037/bin/ifort |
| 197 |
#F90=${COMP} -g -check all
|
| 198 |
F90=${COMP}
|
| 199 |
LINK=${COMP} -Vaxlib -L/usr/lib/ -L/opt/intel/mkl/8.1/lib/32/ -lguide -lpthread -lmkl_lapack64 -lmkl
|
| 200 |
FreeF=-FR |
| 201 |
endif |
| 202 |
|
| 203 |
ifeq ($(Machine),commander) |
| 204 |
# Flags for Commander Ifort |
| 205 |
COMP=/opt/intel/fc/9.0/bin/ifort |
| 206 |
#F90=${COMP} -g -check all
|
| 207 |
F90=${COMP}
|
| 208 |
LINK=${COMP} -Vaxlib -L/usr/lib/ -L/opt/intel/mkl/8.1/lib/32/ -lguide -lpthread -lmkl_lapack -lmkl_ia32 -lmkl
|
| 209 |
FreeF=-FR |
| 210 |
endif |
| 211 |
|
| 212 |
Version=1.0 |
| 213 |
|
| 214 |
|
| 215 |
############################################################### |
| 216 |
# |
| 217 |
# Help Makefile |
| 218 |
# voir: http://gl.developpez.com/tutoriel/outil/makefile/ |
| 219 |
# |
| 220 |
############################################################### |
| 221 |
# $@ Le nom de la cible |
| 222 |
# $< Le nom de la première dépendance |
| 223 |
# $^ La liste des dépendances |
| 224 |
# $? La liste des dépendances plus récentes que la cible |
| 225 |
# $* Le nom du fichier sans suffixe |
| 226 |
|
| 227 |
SRC= Path.f90 \ |
| 228 |
PathCreate.f90 \ |
| 229 |
Read_geom.f90 \ |
| 230 |
Calc_zmat.f90 \ |
| 231 |
Calc_zmat_frag.f90 \ |
| 232 |
Calc_zmat_constr_frag.f90 \ |
| 233 |
Decomp_frag.f90 \ |
| 234 |
Calc_mixed_frag.f90 \ |
| 235 |
Calc_baker.f90 \ |
| 236 |
Calc_Xprim.f90 \ |
| 237 |
Calc_baker_allGeomF.f90 \ |
| 238 |
ConvertZmat_cart.f90 \ |
| 239 |
ConvertBakerInternal_cart.f90 \ |
| 240 |
ConvertZmat_cart_3.f90 \ |
| 241 |
Egrad.f90 \ |
| 242 |
Egrad_baker.f90 \ |
| 243 |
EgradPath.f90 \ |
| 244 |
egrad_gaussian.f90 \ |
| 245 |
egrad_mopac.f90 \ |
| 246 |
egrad_ext.f90 \ |
| 247 |
egrad_test.f90 \ |
| 248 |
egrad_vasp.f90 \ |
| 249 |
egrad_turbomole.f90 \ |
| 250 |
egrad_chamfre.f90 \ |
| 251 |
CalcHess.f90 \ |
| 252 |
Hupdate_all.f90 \ |
| 253 |
Hupdate_MS.f90 \ |
| 254 |
Hupdate_Bofill.f90 \ |
| 255 |
Hinvup_BFGS.f90 \ |
| 256 |
CalcTangent.f90 \ |
| 257 |
Step_RFO_all.f90 \ |
| 258 |
Step_GEDIIS.f90 \ |
| 259 |
Step_GEDIIS_All.f90 \ |
| 260 |
Energy_GEDIIS.f90 \ |
| 261 |
Step_DIIS_all.f90 \ |
| 262 |
Extrapol_int.f90 \ |
| 263 |
Extrapol_baker.f90 \ |
| 264 |
Extrapol_mixed.f90 \ |
| 265 |
Extrapol_cart.f90 \ |
| 266 |
IntCoord_der.f90 \ |
| 267 |
Step_DIIS.f90 \ |
| 268 |
Step_GDIIS_Simple_Err.f90 \ |
| 269 |
minv.f90 \ |
| 270 |
Space.f90 \ |
| 271 |
Space_GEDIIS.f90 \ |
| 272 |
Space_GEDIIS_all.f90 \ |
| 273 |
Space_all.f90 \ |
| 274 |
freemv.f90 \ |
| 275 |
Mat_util.f90 \ |
| 276 |
refsor.f90 \ |
| 277 |
Ginvse.f90 |
| 278 |
|
| 279 |
SRC0= ConvertNumAt.f90 \ |
| 280 |
CheckPeriodicBound.f90 \ |
| 281 |
Check_step.f90 \ |
| 282 |
TestCart.f90 \ |
| 283 |
Opt_Geom.f90 \ |
| 284 |
PrintGeom.f90 \ |
| 285 |
PrintGeomVasp.f90 \ |
| 286 |
test_zmat.f90 \ |
| 287 |
Annul.f90 \ |
| 288 |
addligne.f90 \ |
| 289 |
Splin1D.f90 \ |
| 290 |
bib_oper.f90 \ |
| 291 |
VectorPer.f90 \ |
| 292 |
ZmatBuild.f90 \ |
| 293 |
CalcCnct.f90 \ |
| 294 |
ConvXyzZmat.f90 \ |
| 295 |
ConvXyzMixed.f90 \ |
| 296 |
Add2indzmat.f90 \ |
| 297 |
CalcRmsd.f90\ |
| 298 |
AlignPartial.f90 \ |
| 299 |
Rotation_matrix.f90 \ |
| 300 |
valid.f90 \ |
| 301 |
upcase.f90\ |
| 302 |
CalcBMat_int.f90 \ |
| 303 |
CalcBMat_mixed.f90 \ |
| 304 |
ConvGrad_Cart2Int.f90 \ |
| 305 |
Int2cart.f90 \ |
| 306 |
Mixed2cart.f90 \ |
| 307 |
Write_path.f90 \ |
| 308 |
Write_vasp.f90 \ |
| 309 |
Std_ori.f90 \ |
| 310 |
Tensor.f90 \ |
| 311 |
cmshft.f90 \ |
| 312 |
sinangle.f90 \ |
| 313 |
Header.f90 \ |
| 314 |
gaussj.f90 \ |
| 315 |
Expand.f90 |
| 316 |
|
| 317 |
MAIN= $(SRC:.f90=.o) |
| 318 |
TOOLS= $(SRC0:.f90=.o) |
| 319 |
|
| 320 |
MOD = VarTypes.mod \ |
| 321 |
Path_module.mod \ |
| 322 |
Io_module.mod \ |
| 323 |
m_mrgrnk.mod |
| 324 |
|
| 325 |
MODo = $(MOD:.mod=.o) |
| 326 |
MODSRC = $(MOD:.mod=.f90) |
| 327 |
|
| 328 |
OBJ = ${MAIN} ${TOOLS}
|
| 329 |
|
| 330 |
EXAMPLES = Path.valid parameter.dat |
| 331 |
|
| 332 |
|
| 333 |
############################################################### |
| 334 |
# |
| 335 |
# For now, we also give Lapack and Blas source files in case |
| 336 |
# the libraries are not found by the user |
| 337 |
# |
| 338 |
############################################################### |
| 339 |
SRCLAPACKD=$(wildcard ./lapack/double/*.f ) |
| 340 |
SRCLAPACKU=$(wildcard ./lapack/util/*.f ) |
| 341 |
SRCBLAS=$(wildcard ./blas/*.f ) |
| 342 |
|
| 343 |
OBJLAPACK=$(SCRLAPACKD:.f=.o) \ |
| 344 |
$(SCRLAPACKU:.f=.o) |
| 345 |
|
| 346 |
OBJBLAS=$(SRCBLAS:.f=.o) |
| 347 |
|
| 348 |
all: path utils |
| 349 |
|
| 350 |
install: |
| 351 |
mkdir ${PWD}/../exe
|
| 352 |
ln -s ${PWD}/Path.exe ../exe/.
|
| 353 |
ln -s ${PWD}/../utils/xyz2scan ../exe/.
|
| 354 |
ln -s ${PWD}/../utils/xyz2path ../exe/.
|
| 355 |
|
| 356 |
path: ${MODo} ${OBJ}
|
| 357 |
${LINK} -o Path.exe ${OBJ} ${MODo}
|
| 358 |
@echo "" |
| 359 |
@echo "Path.exe has been created." |
| 360 |
|
| 361 |
path_noL: ${MODo} ${OBJ} lapack blas
|
| 362 |
${LINK} -o Path.exe ${OBJ} ${MODo} ./lapack/lapack.a ./blas/blas.a
|
| 363 |
@echo "" |
| 364 |
@echo "Path.exe has been created." |
| 365 |
|
| 366 |
util: utils |
| 367 |
utils: xyz2scan xyz2path |
| 368 |
@echo "" |
| 369 |
@echo "Utilities have been created." |
| 370 |
@echo "Make sure that they are in your PATH environment" |
| 371 |
|
| 372 |
xyz2scan: ../utils/Xyz2Scan.f |
| 373 |
${F90} -o ../utils/xyz2scan ../utils/Xyz2Scan.f
|
| 374 |
|
| 375 |
xyz2path: ../utils/Xyz2Path.f ../utils/Xyz2Path.param |
| 376 |
${F90} -o ../utils/xyz2path ../utils/Xyz2Path.f
|
| 377 |
|
| 378 |
tgz: ${SRC0} ${SRC} Makefile ${EXAMPLES} ${MODSRC} ${SRCLAPACKD} ${SRCLAPACKU} ${SRCBLAS}
|
| 379 |
tar -cvf Path_${Version}.tar ${SRC0} ${SRC} Makefile ${EXAMPLES} ${MODSRC}
|
| 380 |
gzip Path_${Version}.tar
|
| 381 |
mv Path_${Version}.tar.gz Path_${Version}.tgz
|
| 382 |
@echo "Path_${Version}.tgz has been created."
|
| 383 |
|
| 384 |
lapack: ${OBJLAPACK}
|
| 385 |
ar rcs ./lapack/lapack.a ${OBJLAPACK}
|
| 386 |
|
| 387 |
blas: ${OBJBLAS}
|
| 388 |
ar rcs ./blas/blas.a ${OBJBLAS}
|
| 389 |
|
| 390 |
clean: |
| 391 |
rm *~ "#"* *.s ${OBJ} ${MOD} ${MODo} ${OBJLAPACK} ${OBJBLAS}
|
| 392 |
|
| 393 |
veryclean: clean |
| 394 |
rm Path.exe ./lapack/lapack.a ./blas/blas.a |
| 395 |
|
| 396 |
%.o : %.mod |
| 397 |
|
| 398 |
%.o: %.f90 ${MOD}
|
| 399 |
${F90} -c $*.f90
|
| 400 |
|
| 401 |
%.o: %.f |
| 402 |
${F90} -o $@ -c $<
|
| 403 |
|
| 404 |
%.exe: %.f90 |
| 405 |
${F90} -o $*.exe $*.f90
|
| 406 |
chmod u+x $*.exe |
| 407 |
|
| 408 |
%.mod: %.f90 |
| 409 |
${F90} -c $*.f90
|