ivf在linux下编译使用,ifort+vasp编译安装 | 寒山烟雨

001.SUFFIXES: .inc .f .f90 .F

002#-----------------------------------------------------------------------

003# Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron

004# bases systems

005# we recommend this makefile for both Intel as well as AMD systems

006# for AMD based systems appropriate BLAS and fftw libraries are

007# however mandatory (whereas they are optional for Intel platforms)

008#

009# The makefile was tested only under Linux on Intel and AMD platforms

010# the following compiler versions have been tested:

011# - ifc.7.1 works stable somewhat slow but reliably

012# - ifc.8.1 fails to compile the code properly

013# - ifc.9.1 recommended (both for 32 and 64 bit)

014# - ifc.10.1 partially recommended (both for 32 and 64 bit)

015# tested build 20080312 Package ID: l_fc_p_10.1.015

016# the gamma only mpi version can not be compiles

017# using ifc.10.1

018#

019# it might be required to change some of library pathes, since

020# LINUX installation vary a lot

021# Hence check ***ALL*** options in this makefile very carefully

022#-----------------------------------------------------------------------

023#

024# BLAS must be installed on the machine

025# there are several options:

026# 1) very slow but works:

027# retrieve the lapackage from ftp.netlib.org

028# and compile the blas routines (BLAS/SRC directory)

029# please use g77 or f77 for the compilation. When I tried to

030# use pgf77 or pgf90 for BLAS, VASP hang up when calling

031# ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)

032# 2) more desirable: get an optimized BLAS

033#

034# the two most reliable packages around are presently:

035# 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium)

036# http://developer.intel.com/software/products/mkl/

037# this is really excellent, if you use Intel CPU's

038#

039# 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD,

040# around 30 GFlops on Quad core)

041# Kazushige Goto's BLAS

042# http://www.cs.utexas.edu/users/kgoto/signup_first.html

043# http://www.tacc.utexas.edu/resources/software/

044#

045#-----------------------------------------------------------------------

046

047# all CPP processed fortran files have the extension .f90

048SUFFIX=.f90

049

050#-----------------------------------------------------------------------

051# fortran compiler and linker

052#-----------------------------------------------------------------------

053#FC=ifort

054# fortran linker

055#FCL=$(FC)

056

057

058#-----------------------------------------------------------------------

059# whereis CPP -- (I need CPP, can't use gcc with proper options)

060# that's the location of gcc for SUSE 5.3

061#

062# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C

063#

064# that's probably the right line for some Red Hat distribution:

065#

066# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C

067#

068# SUSE X.X, maybe some Red Hat distributions:

069

070CPP_ = ./preprocess $*$(SUFFIX)

071

072#-----------------------------------------------------------------------

073# possible options for CPP:

074# NGXhalf charge density reduced in X direction

075# wNGXhalf gamma point only reduced in X direction

076# avoidalloc avoid ALLOCATE if possible

077# PGF89 work around some for some PGF90 / IFC bugs

078# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD

079# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)

080# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)

081# tbdyn MD package of Tomas Bucko

082#-----------------------------------------------------------------------

083

084#CPP = $(CPP_) -DHOST=\"LinuxIFC\" \

085# -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \

086# -DRPROMU_DGEMV -DRACCMU_DGEMV

087

088#-----------------------------------------------------------------------

089# general fortran flags (there must a trailing blank on this line)

090# byterecl is strictly required for ifc, since otherwise

091# the WAVECAR file becomes huge

092#-----------------------------------------------------------------------

093

094FFLAGS = -FR -lowercase -assume byterecl

095

096#-----------------------------------------------------------------------

097# optimization

098# we have tested whether higher optimisation improves performance

099# -axK SSE1 optimization, but also generate code executable on all mach.

100# xK improves performance somewhat on XP, and a is required in order

101# to run the code on older Athlons as well

102# -xW SSE2 optimization

103# -axW SSE2 optimization, but also generate code executable on all mach.

104# -tpp6 P3 optimization

105# -tpp7 P4 optimization

106#-----------------------------------------------------------------------

107

108# ifc.9.1, ifc.10.1 recommended

109OFLAG=-O2 -ip -ftz

110

111OFLAG_HIGH = $(OFLAG)

112OBJ_HIGH =

113OBJ_NOOPT =

114DEBUG = -FR -O0

115INLINE = $(OFLAG)

116

117#-----------------------------------------------------------------------

118# the following lines specify the position of BLAS and LAPACK

119# VASP works fastest with the libgoto library

120# so that's what we recommend

121#-----------------------------------------------------------------------

122

123# mkl.10.0

124# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines

125#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread

126

127# even faster for VASP Kazushige Goto's BLAS

128# http://www.cs.utexas.edu/users/kgoto/signup_first.html

129# parallel goto version requires sometimes -libverbs

130#BLAS= /opt/libs/libgoto/libgoto.so

131BLAS=-L/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread

132# LAPACK, simplest use vasp.5.lib/lapack_double

133LAPACK=

134

135# use the mkl Intel lapack

136#LAPACK= -lmkl_lapack

137

138#-----------------------------------------------------------------------

139

140#LIB = -L../vasp.5.lib -ldmy \

141# ../vasp.5.lib/linpack_double.o $(LAPACK) \

142# $(BLAS)

143#

144# options for linking, nothing is required (usually)

145LINK =

146

147#-----------------------------------------------------------------------

148# fft libraries:

149# VASP.5.2 can use fftw.3.1.X (http://www.fftw.org)

150# since this version is faster on P4 machines, we recommend to use it

151#-----------------------------------------------------------------------

152

153#FFT3D = fft3dfurth.o fft3dlib.o

154

155# alternatively: fftw.3.1.X is slighly faster and should be used if available

156#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a

157

158

159#=======================================================================

160# MPI section, uncomment the following lines until

161# general rules and compile lines

162# presently we recommend OPENMPI, since it seems to offer better

163# performance than lam or mpich

164#

165# !!! Please do not send me any queries on how to install MPI, I will

166# certainly not answer them !!!!

167#=======================================================================

168#-----------------------------------------------------------------------

169# fortran linker for mpi

170#-----------------------------------------------------------------------

171

172FC=mpif90 -f90=ifort

173FCL=$(FC)

174

175#-----------------------------------------------------------------------

176# additional options for CPP in parallel version (see also above):

177# NGZhalf charge density reduced in Z direction

178# wNGZhalf gamma point only reduced in Z direction

179# scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)

180# avoidalloc avoid ALLOCATE if possible

181# PGF90 work around some for some PGF90 / IFC bugs

182# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD

183# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)

184# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)

185# tbdyn MD package of Tomas Bucko

186#-----------------------------------------------------------------------

187

188#-----------------------------------------------------------------------

189

190CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \

191-DCACHE_SIZE=4000 -DPGF90 -Davoidalloc\

192-DMPI_BLOCK=8000

193## -DRPROMU_DGEMV -DRACCMU_DGEMV -DNGZhalf

194

195#-----------------------------------------------------------------------

196# location of SCALAPACK

197# if you do not use SCALAPACK simply leave that section commented out

198#-----------------------------------------------------------------------

199

200BLACS=$(HOME)/archives/SCALAPACK/BLACS/

201SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK

202

203SCA= $(SCA_)/libscalapack.a \

204$(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a

205

206SCA=

207

208#-----------------------------------------------------------------------

209# libraries for mpi

210#-----------------------------------------------------------------------

211

212LIB = -L../vasp.5.lib -ldmy \

213../vasp.5.lib/linpack_double.o $(LAPACK) \

214$(SCA) $(BLAS)

215

216# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller

217FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o

218

219# alternatively: fftw.3.1.X is slighly faster and should be used if available

220#FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a

221

222#-----------------------------------------------------------------------

223# general rules and compile lines

224#-----------------------------------------------------------------------

225BASIC= symmetry.o symlib.o lattlib.o random.o

226

227

228SOURCE= base.o mpi.o smart_allocate.o xml.o \

229constant.o jacobi.o main_mpi.o scala.o \

230asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o \

231radial.o pseudo.o gridq.o ebs.o \

232mkpoints.o wave.o wave_mpi.o wave_high.o \

233$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \

234mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \

235constrmag.o cl_shift.o relativistic.o LDApU.o \

236paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o \

237mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \

238dos.o elf.o tet.o tetweight.o hamil_rot.o \

239steep.o chain.o dyna.o sphpro.o us.o core_rel.o \

240aedens.o wavpre.o wavpre_noio.o broyden.o \

241dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \

242brent.o stufak.o fileio.o opergrid.o stepver.o \

243chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \

244mymath.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \

245hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o \

246force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.o \

247electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \

248optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \

249hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \

250lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \

251linear_optics.o linear_response.o \

252setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \

253ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \

254ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \

255rmm-diis_mlr.o linear_response_NMR.o

256

257vasp: $(SOURCE) $(FFT3D) $(INC) main.o

258rm -f vasp

259$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)

260makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)

261$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)

262zgemmtest: zgemmtest.o base.o random.o $(INC)

263$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)

264dgemmtest: dgemmtest.o base.o random.o $(INC)

265$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)

266ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)

267$(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)

268kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)

269$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

270

271clean:

272-rm -f *.g *.f *.o *.L *.mod ; touch *.F

273

274main.o: main$(SUFFIX)

275$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)

276xcgrad.o: xcgrad$(SUFFIX)

277$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)

278xcspin.o: xcspin$(SUFFIX)

279$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)

280

281makeparam.o: makeparam$(SUFFIX)

282$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)

283

284makeparam$(SUFFIX): makeparam.F main.F

285#

286# MIND: I do not have a full dependency list for the include

287# and MODULES: here are only the minimal basic dependencies

288# if one strucuture is changed then touch_dep must be called

289# with the corresponding name of the structure

290#

291base.o: base.inc base.F

292mgrid.o: mgrid.inc mgrid.F

293constant.o: constant.inc constant.F

294lattice.o: lattice.inc lattice.F

295setex.o: setexm.inc setex.F

296pseudo.o: pseudo.inc pseudo.F

297poscar.o: poscar.inc poscar.F

298mkpoints.o: mkpoints.inc mkpoints.F

299wave.o: wave.F

300nonl.o: nonl.inc nonl.F

301nonlr.o: nonlr.inc nonlr.F

302

303$(OBJ_HIGH):

304$(CPP)

305$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)

306$(OBJ_NOOPT):

307$(CPP)

308$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

309

310fft3dlib_f77.o: fft3dlib_f77.F

311$(CPP)

312$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

313

314.F.o:

315$(CPP)

316$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

317.F$(SUFFIX):

318$(CPP)

319$(SUFFIX).o:

320$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

321

322# special rules

323#-----------------------------------------------------------------------

324# these special rules are cummulative (that is once failed

325# in one compiler version, stays in the list forever)

326# -tpp5|6|7 P, PII-PIII, PIV

327# -xW use SIMD (does not pay of on PII, since fft3d uses double prec)

328# all other options do no affect the code performance since -O1 is used

329

330fft3dlib.o : fft3dlib.F

331$(CPP)

332$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

333

334fft3dfurth.o : fft3dfurth.F

335$(CPP)

336$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

337

338fftw3d.o : fftw3d.F

339$(CPP)

340$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

341

342wave_high.o : wave_high.F

343$(CPP)

344$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

345

346radial.o : radial.F

347$(CPP)

348$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

349

350symlib.o : symlib.F

351$(CPP)

352$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

353

354symmetry.o : symmetry.F

355$(CPP)

356$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

357

358wave_mpi.o : wave_mpi.F

359$(CPP)

360$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

361

362wave.o : wave.F

363$(CPP)

364$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

365

366dynbr.o : dynbr.F

367$(CPP)

368$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

369

370asa.o : asa.F

371$(CPP)

372$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

373

374broyden.o : broyden.F

375$(CPP)

376$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)

377

378us.o : us.F

379$(CPP)

380$(FC) -FR -lowercase -O1 -c $*$(SUFFIX)

381

382LDApU.o : LDApU.F

383$(CPP)

384$(FC) -FR -lowercase -O2 -c $*$(SUFFIX)