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[求助]
編譯vasp出現(xiàn)錯(cuò)誤,求幫助！如能幫助，不勝感激�。�！ 已有1人參與
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安裝環(huán)境centOS6.5+Intel parallel studio xe 2013+openmpi+fftw 這是修改過(guò)makefile后make出現(xiàn)的錯(cuò)誤： fpp -f_com=no -free -w0 base.F base.f90 -DMPI -DHOST=\\"LinuxIFC\\" -DIFC -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK -DRPROMU_DGEMV -DRACCMU_DGEMV mpif90 -FR -names lowercase -assume byterecl -O2 -ip -I/opt/intel/composer_xe_2013.2.146/mkl/include/fftw -c base.f90 mpif90: error while loading shared libraries: libimf.so: cannot open shared object file: No such file or directory make: *** [base.o] Error 127 這是我的修改過(guò)的makefile: 1 .SUFFIXES: .inc .f .f90 .F 2 #----------------------------------------------------------------------- 3 # Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron 4 # based systems 5 # we recommend this makefile for both Intel as well as AMD systems 6 # for AMD based systems appropriate BLAS (libgoto) and fftw libraries are 7 # however mandatory (whereas they are optional for Intel platforms) 8 # For Athlon we recommend 9 # ) to link against libgoto (and mkl as a backup for missing routines) 10 # ) odd enough link in libfftw3xf_intel.a (fftw interface for mkl) 11 # feedback is greatly appreciated 12 # 13 # The makefile was tested only under Linux on Intel and AMD platforms 14 # the following compiler versions have been tested: 15 # - ifc.7.1 works stable somewhat slow but reliably 16 # - ifc.8.1 fails to compile the code properly 17 # - ifc.9.1 recommended (both for 32 and 64 bit) 18 # - ifc.10.1 partially recommended (both for 32 and 64 bit) 19 # tested build 20080312 Package ID: l_fc_p_10.1.015 20 # the gamma only mpi version can not be compiles 21 # using ifc.10.1 22 # - ifc.11.1 partially recommended (some problems with Gamma only and intel fftw) 23 # Build 20090630 Package ID: l_cprof_p_11.1.046 24 # - ifort.12.1 strongly recommended (we use this to compile vasp) 25 # Version 12.1.5.339 Build 20120612 26 # 27 # it might be required to change some of library path ways, since 28 # LINUX installations vary a lot 29 # 30 # Hence check ***ALL*** options in this makefile very carefully 31 #----------------------------------------------------------------------- 32 # 33 # BLAS must be installed on the machine 34 # there are several options: 35 # 1) very slow but works: 36 # retrieve the lapackage from ftp.netlib.org 37 # and compile the blas routines (BLAS/SRC directory) 38 # please use g77 or f77 for the compilation. When I tried to 39 # use pgf77 or pgf90 for BLAS, VASP hang up when calling 40 # ZHEEV (however this was with lapack 1.1 now I use lapack 2.0) 41 # 2) more desirable: get an optimized BLAS 42 # 43 # the two most reliable packages around are presently: 44 # 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium) 45 # http://developer.intel.com/software/products/mkl/ 46 # this is really excellent, if you use Intel CPU\'s 47 # 48 # 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD, 49 # around 30 GFlops on Quad core) 50 # Kazushige Goto\'s BLAS 51 # http://www.cs.utexas.edu/users/kgoto/signup_first.html 52 # http://www.tacc.utexas.edu/resources/software/ 53 # 54 #----------------------------------------------------------------------- 55 56 # all CPP processed fortran files have the extension .f90 57 SUFFIX=.f90 58 59 #----------------------------------------------------------------------- 60 # fortran compiler and linker 61 #----------------------------------------------------------------------- 62 FC=ifort 63 # fortran linker 64 FCL=$(FC) 65 66 67 #----------------------------------------------------------------------- 68 # whereis CPP ?? (I need CPP, can\'t use gcc with proper options) 69 # that\'s the location of gcc for SUSE 5.3 70 # 71 # CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C 72 # 73 # that\'s probably the right line for some Red Hat distribution: 74 # 75 # CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C 76 # 77 # SUSE X.X, maybe some Red Hat distributions: 78 79 CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) 80 81 # this release should be fpp clean 82 # we now recommend fpp as preprocessor 83 # if this fails go back to cpp 84 CPP_=fpp -f_com=no -free -w0 $*.F $*$(SUFFIX) 85 86 #----------------------------------------------------------------------- 87 # possible options for CPP: 88 # NGXhalf charge density reduced in X direction 89 # wNGXhalf gamma point only reduced in X direction 90 # avoidalloc avoid ALLOCATE if possible 91 # PGF90 work around some for some PGF90 / IFC bugs 92 # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD 93 # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS) 94 # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS) 95 # tbdyn MD package of Tomas Bucko 96 #----------------------------------------------------------------------- 97 98 CPP = $(CPP_) -DHOST=\\"LinuxIFC\\" \\ 99 -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \\ 100 # -DRPROMU_DGEMV -DRACCMU_DGEMV 101 102 #----------------------------------------------------------------------- 103 # general fortran flags (there must a trailing blank on this line) 104 # byterecl is strictly required for ifc, since otherwise 105 # the WAVECAR file becomes huge 106 #----------------------------------------------------------------------- 107 108 FFLAGS = -FR -names lowercase -assume byterecl 109 110 #----------------------------------------------------------------------- 111 # optimization 112 # we have tested whether higher optimisation improves performance 113 # -axK SSE1 optimization, but also generate code executable on all mach. 114 # xK improves performance somewhat on XP, and a is required in order 115 # to run the code on older Athlons as well 116 # -xW SSE2 optimization 117 # -axW SSE2 optimization, but also generate code executable on all mach. 118 # -tpp6 P3 optimization 119 # -tpp7 P4 optimization 120 #----------------------------------------------------------------------- 121 122 # ifc.9.1, ifc.10.1 recommended 123 OFLAG=-O2 -ip 124 125 OFLAG_HIGH = $(OFLAG) 126 OBJ_HIGH = 127 OBJ_NOOPT = 128 DEBUG = -FR -O0 129 INLINE = $(OFLAG) 130 131 #----------------------------------------------------------------------- 132 # the following lines specify the position of BLAS and LAPACK 133 # we recommend to use mkl, that is simple and most likely 134 # fastest in Intel based machines 135 #----------------------------------------------------------------------- 136 137 # mkl path for ifc 11 compiler 138 #MKL_PATH=$(MKLROOT)/lib/em64t 139 140 # mkl path for ifc 12 compiler 141 MKL_PATH=$(MKLROOT)/lib/intel64 142 143 MKL_FFTW_PATH=$(MKLROOT)/interfaces/fftw3xf/ 144 145 # BLAS 146 # setting -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines usually speeds up program execution 147 # BLAS= -Wl,--start-group $(MKL_PATH)/libmkl_intel_lp64.a $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -lguide 148 # faster linking and available from at least version 11 149 BLAS= -lguide -mkl 150 BLAS = -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread 151 152 153 # LAPACK, use vasp.5.lib/lapack_double 154 155 #LAPACK= ../vasp.5.lib/lapack_double.o 156 157 # LAPACK from mkl, usually faster and contains scaLAPACK as well 158 159 LAPACK= $(MKL_PATH)/libmkl_intel_lp64.a 160 161 # here a tricky version, link in libgoto and use mkl as a backup 162 # also needs a special line for LAPACK 163 # this is the best thing you can do on AMD based systems !!!!!! 164 165 #BLAS = -Wl,--start-group /opt/libs/libgoto/libgoto.so $(MKL_PATH)/libmkl_intel_thread.a $(MKL_PATH)/libmkl_core.a -Wl,--end-group -liomp5 166 #LAPACK= /opt/libs/libgoto/libgoto.so $(MKL_PATH)/libmkl_intel_lp64.a 167 168 #----------------------------------------------------------------------- 169 170 LIB = -L../vasp.5.lib -ldmy \\ 171 ../vasp.5.lib/linpack_double.o $(LAPACK) \\ 172 $(BLAS) 173 174 # options for linking, nothing is required (usually) 175 LINK = 176 177 #----------------------------------------------------------------------- 178 # fft libraries: 179 # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) 180 # since this version is faster on P4 machines, we recommend to use it 181 #----------------------------------------------------------------------- 182 183 FFT3D = fft3dfurth.o fft3dlib.o 184 185 # alternatively: fftw.3.1.X is slighly faster and should be used if available 186 #FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a 187 188 # you may also try to use the fftw wrapper to mkl (but the path might vary a lot) 189 # it seems this is best for AMD based systems 190 #FFT3D = fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a 191 #INCS = -I$(MKLROOT)/include/fftw 192 193 #======================================================================= 194 # MPI section, uncomment the following lines until 195 # general rules and compile lines 196 # presently we recommend OPENMPI, since it seems to offer better 197 # performance than lam or mpich 198 # 199 # !!! Please do not send me any queries on how to install MPI, I will 200 # certainly not answer them !!!! 201 #======================================================================= 202 #----------------------------------------------------------------------- 203 # fortran linker for mpi 204 #----------------------------------------------------------------------- 205 206 FC=mpif90 207 FCL=$(FC) 208 209 #----------------------------------------------------------------------- 210 # additional options for CPP in parallel version (see also above): 211 # NGZhalf charge density reduced in Z direction 212 # wNGZhalf gamma point only reduced in Z direction 213 # scaLAPACK use scaLAPACK (recommended if mkl is available) 214 # avoidalloc avoid ALLOCATE if possible 215 # PGF90 work around some for some PGF90 / IFC bugs 216 # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD 217 # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS) 218 # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS) 219 # tbdyn MD package of Tomas Bucko 220 #----------------------------------------------------------------------- 221 222 #----------------------------------------------------------------------- 223 224 CPP = $(CPP_) -DMPI -DHOST=\\"LinuxIFC\\" -DIFC \\ 225 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \\ 226 -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK \\ 227 -DRPROMU_DGEMV -DRACCMU_DGEMV 228 229 #----------------------------------------------------------------------- 230 # location of SCALAPACK 231 # if you do not use SCALAPACK simply leave this section commented out 232 #----------------------------------------------------------------------- 233 234 # usually simplest link in mkl scaLAPACK 235 BLACS= -lmkl_blacs_openmpi_lp64 236 SCA= -lmkl_scalapack_lp64 $(BLACS) 237 238 #----------------------------------------------------------------------- 239 # libraries 240 #----------------------------------------------------------------------- 241 242 LIB = -L../vasp.5.lib -ldmy \\ 243 ../vasp.5.lib/linpack_double.o \\ 244 -L$(MKL_PATH) $(SCA) $(LAPACK) $(BLAS) \\ 245 -lpthread -liomp5 246 247 #----------------------------------------------------------------------- 248 # parallel FFT 249 #----------------------------------------------------------------------- 250 251 # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller 252 #FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o 253 254 # alternatively: fftw.3.1.X is slighly faster and should be used if available 255 #FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a 256 257 # you may also try to use the fftw wrapper to mkl (but the path might vary a lot) 258 # it seems this is best for AMD based systems 259 FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o $(MKL_FFTW_PATH)/libfftw3xf_intel.a 260 INCS = -I$(MKLROOT)/include/fftw 261 262 #----------------------------------------------------------------------- 263 # general rules and compile lines 264 #----------------------------------------------------------------------- 265 BASIC= symmetry.o symlib.o lattlib.o random.o 266 267 268 SOURCE= base.o mpi.o smart_allocate.o xml.o \\ 269 constant.o jacobi.o main_mpi.o scala.o \\ 270 asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o \\ 271 radial.o pseudo.o gridq.o ebs.o \\ 272 mkpoints.o wave.o wave_mpi.o wave_high.o spinsym.o \\ 273 $(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \\ 274 mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \\ 275 constrmag.o cl_shift.o relativistic.o LDApU.o \\ 276 paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o hyperfine.o paw.o \\ 277 mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \\ 278 dos.o elf.o tet.o tetweight.o hamil_rot.o \\ 279 chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o \\ 280 aedens.o wavpre.o wavpre_noio.o broyden.o \\ 281 dynbr.o hamil_high.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \\ 282 brent.o stufak.o fileio.o opergrid.o stepver.o \\ 283 chgloc.o fast_aug.o fock_multipole.o fock.o mkpoints_change.o sym_grad.o \\ 284 mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o subdftd3.o \\ 285 vdwforcefield.o nmr.o pead.o subrot.o subrot_scf.o paircorrection.o \\ 286 force.o pwlhf.o gw_model.o optreal.o steep.o davidson.o david_inner.o \\ 287 electron.o rot.o electron_all.o shm.o pardens.o \\ 288 optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \\ 289 hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \\ 290 lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \\ 291 linear_optics.o \\ 292 setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \\ 293 gauss_quad.o m_unirnk.o minimax_tabs.o minimax.o \\ 294 mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o \\ 295 local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o \\ 296 bse_te.o bse.o acfdt.o chi.o sydmat.o \\ 297 lcao_bare.o wnpr.o dmft.o \\ 298 rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o auger.o getshmem.o \\ 299 dmatrix.o 300 301 vasp: $(SOURCE) $(FFT3D) $(INC) main.o 302 rm -f vasp 303 $(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK) 304 makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC) 305 $(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB) 306 zgemmtest: zgemmtest.o base.o random.o $(INC) 307 $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB) 308 dgemmtest: dgemmtest.o base.o random.o $(INC) 309 $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB) 310 ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC) 311 $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB) 312 kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC) 313 $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB) 314 315 clean: 316 -rm -f *.g *.f *.o *.L *.mod ; touch *.F 317 318 main.o: main$(SUFFIX) 319 $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX) 320 xcgrad.o: xcgrad$(SUFFIX) 321 $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX) 322 xcspin.o: xcspin$(SUFFIX) 323 $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX) 324 325 makeparam.o: makeparam$(SUFFIX) 326 $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX) 327 328 makeparam$(SUFFIX): makeparam.F main.F 329 # 330 # MIND: I do not have a full dependency list for the include 331 # and MODULES: here are only the minimal basic dependencies 332 # if one strucuture is changed then touch_dep must be called 333 # with the corresponding name of the structure 334 # 335 base.o: base.inc base.F 336 mgrid.o: mgrid.inc mgrid.F 337 constant.o: constant.inc constant.F 338 lattice.o: lattice.inc lattice.F 339 setex.o: setexm.inc setex.F 340 pseudo.o: pseudo.inc pseudo.F 341 mkpoints.o: mkpoints.inc mkpoints.F 342 wave.o: wave.F 343 nonl.o: nonl.inc nonl.F 344 nonlr.o: nonlr.inc nonlr.F 345 346 $(OBJ_HIGH): 347 $(CPP) 348 $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX) 349 $(OBJ_NOOPT): 350 $(CPP) 351 $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX) 352 353 fft3dlib_f77.o: fft3dlib_f77.F 354 $(CPP) 355 $(F77) $(FFLAGS_F77) -c $*$(SUFFIX) 356 357 .F.o: 358 $(CPP) 359 $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX) 360 .F$(SUFFIX): 361 $(CPP) 362 $(SUFFIX).o: 363 $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX) 364 365 # special rules 366 #----------------------------------------------------------------------- 367 # these special rules have been tested for ifc.11 and ifc.12 only 368 369 fft3dlib.o : fft3dlib.F 370 $(CPP) 371 $(FC) -FR -names -lowercase -O2 -c $*$(SUFFIX) 372 fft3dfurth.o : fft3dfurth.F 373 $(CPP) 374 $(FC) -FR -names -lowercase -O1 -c $*$(SUFFIX) 375 fftw3d.o : fftw3d.F 376 $(CPP) 377 $(FC) -FR -names -lowercase -O1 $(INCS) -c $*$(SUFFIX) 378 fftmpi.o : fftmpi.F 379 $(CPP) 380 $(FC) -FR -names -lowercase -O1 -c $*$(SUFFIX) 381 fftmpiw.o : fftmpiw.F 382 $(CPP) 383 $(FC) -FR -names -lowercase -O1 $(INCS) -c $*$(SUFFIX) 384 wave_high.o : wave_high.F 385 $(CPP) 386 $(FC) -FR -names -lowercase -O1 -c $*$(SUFFIX) 387 # the following rules are probably no longer required (-O3 seems to work) 388 wave.o : wave.F 389 $(CPP) 390 $(FC) -FR -names -lowercase -O2 -c $*$(SUFFIX) 391 paw.o : paw.F 392 $(CPP) 393 $(FC) -FR -names -lowercase -O1 -c $*$(SUFFIX) 394 cl_shift.o : cl_shift.F 395 $(CPP) 396 $(FC) -FR -names -lowercase -O2 -c $*$(SUFFIX) 397 us.o : us.F 398 $(CPP) 399 $(FC) -FR -names -lowercase -O1 -c $*$(SUFFIX) 400 LDApU.o : LDApU.F 401 $(CPP) 402 $(FC) -FR -names -lowercase -O2 -c $*$(SUFFIX)  |
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【答案】應(yīng)助回帖
★ ★
感謝參與，應(yīng)助指數(shù) +1
蛋蛋小童鞋: 金幣+1, 謝謝參與 2016-07-30 20:40:45
一濕二鳥(niǎo): 金幣+1, ★有幫助, 有用 2016-07-31 11:16:51
感謝參與，應(yīng)助指數(shù) +1
蛋蛋小童鞋: 金幣+1, 謝謝參與 2016-07-30 20:40:45
一濕二鳥(niǎo): 金幣+1, ★有幫助, 有用 2016-07-31 11:16:51
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如果確認(rèn)openmpi已經(jīng)編譯成功的話，那么是因?yàn)闆](méi)有將openmpi的庫(kù)函數(shù)路徑加入到用戶路徑下，所以出現(xiàn) mpif90: error while loading shared libraries: libimf.so: cannot open shared object file: No such file or directory 沒(méi)有該文件或文件夾的錯(cuò)誤 |
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