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[求助]
緊急求助---VASP.5.2編譯 已有1人參與
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我的系統(tǒng)是linux redhat5.6，已成功安裝了ifort，openmpi，fftw，最后安裝vasp5.2.12時編譯總是通過不了，出現以下錯誤： ifort: command line remark #10010: option '-lowercase' is deprecated and will be removed in a future release. See '-help deprecated' ifort: command line error: Unrecognized keyword 'bytered' for option '-assume' make: *** [fftmpi.o] 錯誤 1 現將我的makefile粘貼如下，請高手予以指點！ .SUFFIXES: .inc .f .f90 .F 2 #----------------------------------------------------------------------- 3 # Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron 4 # bases systems 5 # we recommend this makefile for both Intel as well as AMD systems 6 # for AMD based systems appropriate BLAS and fftw libraries are 7 # however mandatory (whereas they are optional for Intel platforms) 8 # 9 # The makefile was tested only under Linux on Intel and AMD platforms 10 # the following compiler versions have been tested: 11 # - ifc.7.1 works stable somewhat slow but reliably 12 # - ifc.8.1 fails to compile the code properly 13 # - ifc.9.1 recommended (both for 32 and 64 bit) 14 # - ifc.10.1 partially recommended (both for 32 and 64 bit) 15 # tested build 20080312 Package ID: l_fc_p_10.1.015 16 # the gamma only mpi version can not be compiles 17 # using ifc.10.1 18 # 19 # it might be required to change some of library pathes, since 20 # LINUX installation vary a lot 21 # Hence check ***ALL*** options in this makefile very carefully 22 #----------------------------------------------------------------------- 23 # 24# BLAS must be installed on the machine 25 # there are several options: 26 # 1) very slow but works: 27 # retrieve the lapackage from ftp.netlib.org 28 # and compile the blas routines (BLAS/SRC directory) 29 # please use g77 or f77 for the compilation. When I tried to 30 # use pgf77 or pgf90 for BLAS, VASP hang up when calling 31 # ZHEEV (however this was with lapack 1.1 now I use lapack 2.0) 32 # 2) more desirable: get an optimized BLAS 33 # 34 # the two most reliable packages around are presently: 35 # 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium) 36 # http://developer.intel.com/software/products/mkl/ 37 # this is really excellent, if you use Intel CPU's 38 # 39 # 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD, 40 # around 30 GFlops on Quad core) 41 # Kazushige Goto's BLAS 42 # http://www.cs.utexas.edu/users/kgoto/signup_first.html 43 # http://www.tacc.utexas.edu/resources/software/ 44 # 45 #----------------------------------------------------------------------- 46 47 # all CPP processed fortran files have the extension .f90 48 SUFFIX=.f90 49 50 #----------------------------------------------------------------------- 51 # fortran compiler and linker 52 #----------------------------------------------------------------------- 53 FC=ifort 54 # fortran linker 55 FCL=$(FC) 56 57 58 #----------------------------------------------------------------------- 59 # whereis CPP ?? (I need CPP, can't use gcc with proper options) 60 # that's the location of gcc for SUSE 5.3 61 # 62 # CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C 63 # 64 # that's probably the right line for some Red Hat distribution: 65 # 66 # CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C 67 # 68 # SUSE X.X, maybe some Red Hat distributions: 69 70 CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX ) 71 #----------------------------------------------------------------------- 72 # possible options for CPP: 73 # NGXhalf charge density reduced in X direction 74 # wNGXhalf gamma point only reduced in X direction 75 # avoidalloc avoid ALLOCATE if possible 76 # PGF90 work around some for some PGF90 / IFC bugs 77 # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD 78 # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on use d BLAS) 79 # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on use d BLAS) 80 # tbdyn MD package of Tomas Bucko 81 #----------------------------------------------------------------------- 82 83 CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ 84 -Dkind8 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \ 85 # -DRPROMU_DGEMV -DRACCMU_DGEMV 86 87 #----------------------------------------------------------------------- 88 # general fortran flags (there must a trailing blank on this line) # bytered is strictly required for ifc, since otherwise 90 # the WAVECAR file becomes huge 91 #----------------------------------------------------------------------- 92 93 FFLAGS = -FR -lowercase -assume bytered 94 95 #----------------------------------------------------------------------- 96 # optimization 97 # we have tested whether higher optimisation improves performance 98 # -axK SSE1 optimization, but also generate code executable on all mach. 99 # xK improves performance somewhat on XP, and a is required in order 100 # to run the code on older Athlons as well 101 # -xW SSE2 optimization 102 # -axW SSE2 optimization, but also generate code executable on all mach. 103 # -tpp6 P3 optimization 104 # -tpp7 P4 optimization 105 #----------------------------------------------------------------------- 106 107 # ifc.9.1, ifc.10.1 recommended 108 OFLAG=-O3 109 110 OFLAG_HIGH = $(OFLAG) 111 OBJ_HIGH = 112 OBJ_NOOPT = 113 DEBUG = -FR -O0 114 INLINE = $(OFLAG) 115 116 #----------------------------------------------------------------------- 117 # the following lines specify the position of BLAS and LAPACK 118 # VASP works fastest with the libgoto library 119 # so that's what we recommend 120 #----------------------------------------------------------------------- 121 122 # mkl.10.0 123 # set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines 124 #BLAS=-L/opt/intel/composerxe/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_cor e -lmkl_sequential -lpthread 125 126 # even faster for VASP Kazushige Goto's BLAS 127 # http://www.cs.utexas.edu/users/kgoto/signup_first.html 128 # parallel goto version requires sometimes -libverbs 129 BLAS= /opt/intel/lib/libgoto/libgoto.so 130 131 # LAPACK, simplest use vasp.5.lib/lapack_double 132 # LAPACK= ../vasp.5.lib/lapack_double.o 133 134 # use the mkl Intel lapack 135 LAPACK=-L/opt/intel/composerxe/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_co re -lmkl_sequential -lpthread 136 137 #----------------------------------------------------------------------- 138 139 LIB = -L../vasp.5.lib -ldmy \ 140 ../vasp.5.lib/linpack_double.o $(LAPACK) \ 141 $(BLAS) 142 143 # options for linking, nothing is required (usually) 144 LINK = 145 146 #----------------------------------------------------------------------- 147 # fft libraries: 148 # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) 149 # since this version is faster on P4 machines, we recommend to use it 150 #----------------------------------------------------------------------- 151 152 FFT3D = fft3dfurth.o fft3dlib.o 153 154 # alternatively: fftw.3.1.X is slighly faster and should be used if avai lable 155 FFT3D = fftw3d.o fft3dlib.o /opt/intel/fftw-3.1.2/lib/libfftw3.a 156 157 158 #======================================================================= 159 # MPI section, uncomment the following lines until 160 # general rules and compile lines 161 # presently we recommend OPENMPI, since it seems to offer better 162 # performance than lam or mpich 163 # 164 # !!! Please do not send me any queries on how to install MPI, I will 165 # certainly not answer them !!!! 166 #======================================================================= 167 #----------------------------------------------------------------------- 168 # fortran linker for mpi 169 #----------------------------------------------------------------------- 170 171 FC=mpif90 172 FCL=$(FC) 173 174 #----------------------------------------------------------------------- 175 # additional options for CPP in parallel version (see also above): 176 # NGZhalf charge density reduced in Z direction 177 # wNGZhalf gamma point only reduced in Z direction 178 # scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net) 179 # avoidalloc avoid ALLOCATE if possible 180 # PGF90 work around some for some PGF90 / IFC bugs 181 # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD 182 # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on use d BLAS) 183 # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on use d BLAS) 184 # tbdyn MD package of Tomas Bucko 185 #----------------------------------------------------------------------- 186 187 #----------------------------------------------------------------------- 188 189 CPP = $(CPP_)-DMPI -DHOST=\"LinuxIFC\" -DIFC \ 190 -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ 191 # -DMPI_BLOCK=8000 192 ## -DRPROMU_DGEMV -DRACCMU_DGEMV 193 194 #----------------------------------------------------------------------- 195 # location of SCALAPACK 196 # if you do not use SCALAPACK simply leave that section commented out 197 #----------------------------------------------------------------------- 198 199 #BLACS=$(HOME)/archives/SCALAPACK/BLACS/ 200 #SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK 201 202 #SCA= $(SCA_)/libscalapack.a \ 203 # $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0 .a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a 204 205 SCA= 206 207 #----------------------------------------------------------------------- 208 # libraries for mpi 209 #----------------------------------------------------------------------- 210 211 LIB = -L../vasp.5.lib -ldmy \ 212 ../vasp.5.lib/linpack_double.o $(LAPACK) \ 213 $(SCA) $(BLAS) 214 215 # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller 216 FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o 217 218 # alternatively: fftw.3.1.X is slighly faster and should be used if avai lable 219 #FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/intel/fftw-3. 1.2/lib/libfftw3.a 220 221 #----------------------------------------------------------------------- 222 # general rules and compile lines 223 #----------------------------------------------------------------------- 224 BASIC= symmetry.o symlib.o lattlib.o random.o 225 226 227 SOURCE= base.o mpi.o smart_allocate.o xml.o \ 228 constant.o jacobi.o main_mpi.o scala.o \ 229 asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_n l.o xclib_grad.o \ 230 radial.o pseudo.o gridq.o ebs.o \ 231 mkpoints.o wave.o wave_mpi.o wave_high.o \ 232 $(BASIC) nonl.o nonlr.o nonl_high.o dfast.o cholesk i2.o \ 233 mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2. o \ 234 constrmag.o cl_shift.o relativistic.o LDApU.o \ 235 paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o \ 236 mkpoints_full.o charge.o Lebedev-Laikov.o stockholder. o dipol.o pot.o \ 237 dos.o elf.o tet.o tetweight.o hamil_rot.o \ 238 steep.o chain.o dyna.o sphpro.o us.o core_rel.o \ 239 aedens.o wavpre.o wavpre_noio.o broyden.o \ 240 dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer. o \ 241 brent.o stufak.o fileio.o opergrid.o stepver.o \ 242 chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \ 243 mymath.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory .o vdwforcefield.o \ 244 hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_s cf.o \ 245 force.o pwlhf.o gw_model.o optreal.o davidson.o david_in ner.o \ 246 electron.o rot.o electron_all.o shm.o pardens.o paircorrec tion.o \ 247 optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \ 248 hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \ 249 lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \ 250 linear_optics.o linear_response.o \ 251 setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectr on4o.o \ 252 ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_fi eld.o \ 253 ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \ 254 rmm-diis_mlr.o linear_response_NMR.o 255 256 vasp: $(SOURCE) $(FFT3D) $(INC) main.o 257 rm -f vasp 258 $(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK) 259 makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC) 260 $(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LI B) 261 zgemmtest: zgemmtest.o base.o random.o $(INC) 262 $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB) 263 dgemmtest: dgemmtest.o base.o random.o $(INC) 264 $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB) 265 ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3 D) $(INC) 266 $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart _allocate.o base.o $(FFT3D) $(LIB) 267 kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC) 268 $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB ) 269 270 clean: 271 -rm -f *.g *.f *.o *.L *.mod ; touch *.F 272 273 main.o: main$(SUFFIX) 274 $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX) 275 xcgrad.o: xcgrad$(SUFFIX) 276 $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX) 277 xcspin.o: xcspin$(SUFFIX) 278 $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX) 279 280 makeparam.o: makeparam$(SUFFIX) 281 $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX) 282 283 makeparam$(SUFFIX): makeparam.F main.F 284 # 285 # MIND: I do not have a full dependency list for the include 286 # and MODULES: here are only the minimal basic dependencies 287 # if one strucuture is changed then touch_dep must be called 288 # with the corresponding name of the structure 289 # 290 base.o: base.inc base.F 291 mgrid.o: mgrid.inc mgrid.F 292 constant.o: constant.inc constant.F 293 lattice.o: lattice.inc lattice.F 294 setex.o: setexm.inc setex.F 295 pseudo.o: pseudo.inc pseudo.F 296 poscar.o: poscar.inc poscar.F 297 mkpoints.o: mkpoints.inc mkpoints.F 298 wave.o: wave.F 299 nonl.o: nonl.inc nonl.F 300 nonlr.o: nonlr.inc nonlr.F 301 302 $(OBJ_HIGH): 303 $(CPP) 304 $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX) 305 $(OBJ_NOOPT): 306 $(CPP) 307 $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX) 308 309 fft3dlib_f77.o: fft3dlib_f77.F 310 $(CPP) 311 $(F77) $(FFLAGS_F77) -c $*$(SUFFIX) 312 313 .F.o: 314 $(CPP) 315 $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX) 316 .F$(SUFFIX): 317 $(CPP) 318 $(SUFFIX).o: 319 $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX) 320 321 # special rules 322 #----------------------------------------------------------------------- 323 # these special rules are cummulative (that is once failed 324 # in one compiler version, stays in the list forever) 325 # -tpp5|6|7 P, PII-PIII, PIV 326 # -xW use SIMD (does not pay of on PII, since fft3d uses double prec) 327 # all other options do no affect the code performance since -O1 is used 328 329 fft3dlib.o : fft3dlib.F 330 $(CPP) 331 $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) 332 333 fft3dfurth.o : fft3dfurth.F 334 $(CPP) 335 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 336 337 radial.o : radial.F 338 $(CPP) 339 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 340 341 symlib.o : symlib.F 342 $(CPP) 343 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 344 345 symmetry.o : symmetry.F 346 $(CPP) 347 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 348 349 wave_mpi.o : wave_mpi.F 350 $(CPP) 351 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 352 353 wave.o : wave.F 354 $(CPP) 355 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 356 357 dynbr.o : dynbr.F 358 $(CPP) 359 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 360 361 asa.o : asa.F 362 $(CPP) 363 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 364 365 broyden.o : broyden.F 366 $(CPP) 367 $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) 368 369 us.o : us.F 370 $(CPP) 371 $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) 372 373 LDApU.o : LDApU.F 374 $(CPP) 375 $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) 376 |
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