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0502114073木蟲 (正式寫手)
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[求助]
安裝編譯VASP出錯(cuò) 求各位前輩幫幫忙指點(diǎn)一下 已有4人參與
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小弟菜鳥一只，最近在裝學(xué)VASP。用的ubentu系統(tǒng)，ifc2011.9.293， inter里的mkl數(shù)學(xué)庫，fftw3.1.2，vasp.5.lib已經(jīng)編譯成功生成libdmy.a 但是在編譯vasp.5.2.12的時(shí)候總是出錯(cuò)。錯(cuò)誤如下 main.o: In function `MAIN__': main.f90:(.text+0x3fa5): undefined reference to `rdatab_' main.f90:(.text+0x20ef8): undefined reference to `rdatab_' main.f90:(.text+0x2121b): undefined reference to `rdatab_' main.f90:(.text+0x24233): undefined reference to `wforce_' main.f90:(.text+0x26b08): undefined reference to `rdatab_' main.f90:(.text+0x39198): undefined reference to `wforce_' main.f90:(.text+0x39e76): undefined reference to `wforce_' main.f90:(.text+0x3a373): undefined reference to `wforce_' main.f90:(.text+0x3afff): undefined reference to `wforce_' main.f90:(.text+0x3e5f5): undefined reference to `wforce_' main.f90:(.text+0x3f208): undefined reference to `reopen_' main.f90:(.text+0x3fc62): undefined reference to `reopen_' main.f90:(.text+0x404f5): undefined reference to `wforce_' xml.o: In function `vaspxml_mp_xml_flush_': xml.f90:(.text+0x22): undefined reference to `wforce_' poscar.o: In function `poscar_mp_rd_poscar_head_': poscar.f90:(.text+0x6c6): undefined reference to `nitems_' poscar.f90:(.text+0xb97): undefined reference to `nitems_' poscar.f90:(.text+0xd2b): undefined reference to `nitems_' poscar.f90:(.text+0xfc1): undefined reference to `nitems_' poscar.f90:(.text+0x13ac): undefined reference to `nitems_' poscar.o:poscar.f90:(.text+0x193f): more undefined references to `nitems_' follow poscar.o: In function `poscar_mp_outpos_trail_': poscar.f90:(.text+0x708c): undefined reference to `reopen_' pseudo.o: In function `pseudo_mp_rdpars_': pseudo.f90:(.text+0x9e94): undefined reference to `length_' constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_': constrmag.f90:(.text+0x229): undefined reference to `rdatab_' constrmag.f90:(.text+0x5ab): undefined reference to `rdatab_' constrmag.f90:(.text+0xd14): undefined reference to `rdatab_' constrmag.f90:(.text+0xf0a): undefined reference to `rdatab_' cl_shift.o: In function `cl_mp_init_cl_shift_': cl_shift.f90:(.text+0x12b89): undefined reference to `rdatab_' cl_shift.o:cl_shift.f90:(.text+0x12d1b): more undefined references to `rdatab_' follow metagga.o: In function `setxcmeta_mp_xc_meta_reader_': metagga.f90:(.text+0x232): undefined reference to `strip_' metagga.f90:(.text+0x243): undefined reference to `upper_' metagga.f90:(.text+0x4f4): undefined reference to `rdatab_' metagga.f90:(.text+0x654): undefined reference to `rdatab_' metagga.f90:(.text+0x807): undefined reference to `rdatab_' metagga.f90:(.text+0xd98): undefined reference to `rdatab_' metagga.f90:(.text+0x1073): undefined reference to `rdatab_' metagga.o:metagga.f90:(.text+0x11a3): more undefined references to `rdatab_' follow core_rel.o: In function `core_rel_mp_init_core_rel_': core_rel.f90:(.text+0x3fff2): undefined reference to `strip_' core_rel.f90:(.text+0x4015a): undefined reference to `rdatab_' core_rel.f90:(.text+0x402f9): undefined reference to `rdatab_' core_rel.f90:(.text+0x40498): undefined reference to `rdatab_' core_rel.f90:(.text+0x4063b): undefined reference to `rdatab_' core_rel.f90:(.text+0x407e1): undefined reference to `rdatab_' core_rel.o:core_rel.f90:(.text+0x4092c): more undefined references to `rdatab_' follow reader.o: In function `reader_': reader.f90:(.text+0x27e): undefined reference to `strip_' reader.f90:(.text+0x397): undefined reference to `rdatab_' reader.f90:(.text+0x529): undefined reference to `rdatab_' reader.f90:(.text+0x6f9): undefined reference to `rdatab_' reader.f90:(.text+0x792): undefined reference to `strip_' reader.f90:(.text+0x7a3): undefined reference to `lower_' reader.f90:(.text+0x8d3): undefined reference to `rdatab_' reader.f90:(.text+0xa7c): undefined reference to `rdatab_' reader.f90:(.text+0xb6b): undefined reference to `strip_' reader.f90:(.text+0xb7c): undefined reference to `lower_' reader.f90:(.text+0x112b): undefined reference to `rdatab_' reader.f90:(.text+0x12e0): undefined reference to `rdatab_' reader.f90:(.text+0x1472): undefined reference to `rdatab_' reader.f90:(.text+0x1604): undefined reference to `rdatab_' reader.f90:(.text+0x1799): undefined reference to `rdatab_' reader.o:reader.f90:(.text+0x1931): more undefined references to `rdatab_' follow reader.o: In function `reader_': reader.f90:(.text+0xcd6b): undefined reference to `strip_' reader.f90:(.text+0xcf91): undefined reference to `rdatab_' writer.o: In function `writer_mp_writer_reader_': writer.f90:(.text+0x16c): undefined reference to `rdatab_' writer.f90:(.text+0x2fc): undefined reference to `rdatab_' tutor.o: In function `vtutor_': tutor.f90:(.text+0x94): undefined reference to `strip_' fileio.o: In function `fileio_mp_readni_': fileio.f90:(.text+0x7a04): undefined reference to `nitems_' fileio.f90:(.text+0x7a5f): undefined reference to `subwrd_' fileio.f90:(.text+0x7a87): undefined reference to `chkint_' fileio.f90:(.text+0x7b0e): undefined reference to `strip_' fileio.o: In function `fileio_mp_readch_': fileio.f90:(.text+0x816e): undefined reference to `nitems_' fileio.f90:(.text+0x81d6): undefined reference to `subwrd_' fileio.f90:(.text+0x81fe): undefined reference to `chkint_' fileio.f90:(.text+0x828c): undefined reference to `strip_' fileio.o: In function `fileio_mp_readpot_': fileio.f90:(.text+0x9f59): undefined reference to `nitems_' fileio.f90:(.text+0x9fcd): undefined reference to `subwrd_' fileio.f90:(.text+0x9ff5): undefined reference to `chkint_' fileio.f90:(.text+0xa083): undefined reference to `strip_' fock.o: In function `fock_mp_xc_fock_reader_': fock.f90:(.text+0x22e): undefined reference to `rdatab_' fock.f90:(.text+0x3fc): undefined reference to `rdatab_' fock.f90:(.text+0x5ab): undefined reference to `rdatab_' fock.f90:(.text+0x75f): undefined reference to `rdatab_' fock.f90:(.text+0x8f5): undefined reference to `rdatab_' fock.o:fock.f90:(.text+0xa8b): more undefined references to `rdatab_' follow fock.o: In function `fock_mp_xc_fock_reader_': fock.f90:(.text+0x1282): undefined reference to `strip_' fock.f90:(.text+0x1293): undefined reference to `upper_' fock.f90:(.text+0x13a6): undefined reference to `rdatab_' fock.f90:(.text+0x1531): undefined reference to `rdatab_' fock.f90:(.text+0x16bc): undefined reference to `rdatab_' fock.f90:(.text+0x1847): undefined reference to `rdatab_' fock.f90:(.text+0x19d2): undefined reference to `rdatab_' fock.o:fock.f90:(.text+0x1b68): more undefined references to `rdatab_' follow fock.o: In function `fock_mp_xc_fock_reader_': fock.f90:(.text+0x4fa9): undefined reference to `strip_' fock.f90:(.text+0x4fba): undefined reference to `lower_' fock.f90:(.text+0x5261): undefined reference to `rdatab_' fock.f90:(.text+0x53de): undefined reference to `rdatab_' fock.f90:(.text+0x5567): undefined reference to `rdatab_' fock.o: In function `fock_mp_setup_fock_': fock.f90:(.text+0x6c00): undefined reference to `wforce_' dynconstr.o: In function `dynconstr_mp_step_tb_': dynconstr.f90:(.text+0x2a69): undefined reference to `wforce_' dynconstr.f90:(.text+0x2f76): undefined reference to `rdatab_' dynconstr.f90:(.text+0x3083): undefined reference to `rdatab_' dynconstr.f90:(.text+0x3c6e): undefined reference to `rdatab_' dynconstr.f90:(.text+0x3ddb): undefined reference to `rdatab_' dynconstr.f90:(.text+0x3f70): undefined reference to `rdatab_' dynconstr.o:dynconstr.f90:(.text+0x40f4): more undefined references to `rdatab_' follow subrot_scf.o: In function `subrotscf_mp_subrot_scf_': subrot_scf.f90:(.text+0x5dee): undefined reference to `wforce_' subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_': subrot_scf.f90:(.text+0xb3d0): undefined reference to `rdatab_' gw_model.o: In function `gw_model_mp_gwdynsm1_ij_': gw_model.f90:(.text+0x1cd4): undefined reference to `rdatab_' electron.o: In function `elmin_': electron.f90:(.text+0x3ff5): undefined reference to `wforce_' electron.f90:(.text+0x50be): undefined reference to `rdatab_' electron.f90:(.text+0x7329): undefined reference to `wforce_' electron_all.o: In function `elmin_all_': electron_all.f90:(.text+0x6212): undefined reference to `wforce_' electron_all.f90:(.text+0x6f79): undefined reference to `rdatab_' electron_all.f90:(.text+0x8b24): undefined reference to `wforce_' pardens.o: In function `pardens_mp_parchg_': pardens.f90:(.text+0x467): undefined reference to `wforce_' pardens.f90:(.text+0xb2e): undefined reference to `wforce_' pardens.f90:(.text+0x1020): undefined reference to `clean_' pardens.f90:(.text+0x102c): undefined reference to `nxtfru_' pardens.f90:(.text+0x1113): undefined reference to `clean_' pardens.f90:(.text+0x111c): undefined reference to `nxtfru_' pardens.f90:(.text+0x14fc): undefined reference to `nxtfru_' pardens.f90:(.text+0x284f): undefined reference to `wforce_' pardens.f90:(.text+0x530e): undefined reference to `wforce_' pardens.f90:(.text+0x54ed): undefined reference to `wforce_' pardens.f90:(.text+0x55a3): undefined reference to `wforce_' pardens.o: In function `pardensparchg_mp_read_pard_': pardens.f90:(.text+0x60f4): undefined reference to `wforce_' pardens.f90:(.text+0x6313): undefined reference to `nxtfru_' pardens.f90:(.text+0x6658): undefined reference to `rdatab_' pardens.f90:(.text+0x675c): undefined reference to `rdatab_' pardens.f90:(.text+0x6bb6): undefined reference to `wforce_' pardens.f90:(.text+0x6ca9): undefined reference to `rdatab_' pardens.f90:(.text+0x740c): undefined reference to `rdatab_' pardens.f90:(.text+0x7967): undefined reference to `wforce_' pardens.f90:(.text+0x7a22): undefined reference to `wforce_' pardens.f90:(.text+0x7ad3): undefined reference to `wforce_' pardens.f90:(.text+0x7bb6): undefined reference to `rdatab_' pardens.f90:(.text+0x80c9): undefined reference to `wforce_' pardens.f90:(.text+0x81a5): undefined reference to `rdatab_' pardens.f90:(.text+0x826e): undefined reference to `wforce_' pardens.f90:(.text+0x834a): undefined reference to `rdatab_' pardens.f90:(.text+0x8413): undefined reference to `wforce_' pardens.f90:(.text+0x859d): undefined reference to `rdatab_' pardens.f90:(.text+0x8ccb): undefined reference to `wforce_' pardens.f90:(.text+0x8dc1): undefined reference to `rdatab_' pardens.f90:(.text+0x95e3): undefined reference to `wforce_' pardens.o: In function `pardensparchg_mp_write_eigv_': pardens.f90:(.text+0x9a2e): undefined reference to `wforce_' paircorrection.o: In function `pair_correction_': paircorrection.f90:(.text+0x1fe): undefined reference to `rdatab_' optics.o: In function `calc_nabij_': optics.f90:(.text+0x11d): undefined reference to `rdatab_' optics.f90:(.text+0x2e7): undefined reference to `rdatab_' optics.f90:(.text+0x505): undefined reference to `rdatab_' optics.f90:(.text+0x6e9): undefined reference to `rdatab_' elpol.o:elpol.f90:(.text+0x1d92): more undefined references to `rdatab_' follow elinear_response.o: In function `mlrf_main_mp_lrf_main_': elinear_response.f90:(.text+0x5d07): undefined reference to `wforce_' elinear_response.f90:(.text+0x11ec4): undefined reference to `wforce_' elinear_response.o: In function `mlrf_main_mp_lrf_rphi_': elinear_response.f90:(.text+0x13af3): undefined reference to `wforce_' elinear_response.f90:(.text+0x154e3): undefined reference to `wforce_' elinear_response.o: In function `mlrf_main_mp_lr_reader_': elinear_response.f90:(.text+0x18fae): undefined reference to `rdatab_' elinear_response.f90:(.text+0x19153): undefined reference to `rdatab_' elinear_response.f90:(.text+0x192ac): undefined reference to `rdatab_' elinear_response.f90:(.text+0x1944a): undefined reference to `rdatab_' elinear_response.f90:(.text+0x195e8): undefined reference to `rdatab_' elinear_response.o:elinear_response.f90:(.text+0x19786): more undefined references to `rdatab_' follow ilinear_response.o: In function `lri_main_mp_lr_main_': ilinear_response.f90:(.text+0x5f8e): undefined reference to `wforce_' ilinear_response.f90:(.text+0x13dc2): undefined reference to `wforce_' linear_optics.o: In function `mlr_optic_mp_lr_optic_': linear_optics.f90:(.text+0xd53): undefined reference to `wforce_' linear_response.o: In function `mlr_main_mp_lr_skeleton_': linear_response.f90:(.text+0x3d1f): undefined reference to `wforce_' linear_response.f90:(.text+0x4bce): undefined reference to `wforce_' linear_response.o:linear_response.f90:(.text+0x57c8): more undefined references to `wforce_' follow wannier.o: In function `wannier_mp_wannier_reader_': wannier.f90:(.text+0x16d): undefined reference to `rdatab_' electron_OEP.o: In function `elmin_oep_': electron_OEP.f90:(.text+0x4038): undefined reference to `wforce_' electron_OEP.f90:(.text+0x4b5f): undefined reference to `rdatab_' electron_OEP.f90:(.text+0x6c2d): undefined reference to `wforce_' electron_lhf.o: In function `elmin_lhf_': electron_lhf.f90:(.text+0x3e6b): undefined reference to `wforce_' electron_lhf.f90:(.text+0x496b): undefined reference to `rdatab_' electron_lhf.f90:(.text+0x60df): undefined reference to `wforce_' wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_': wave_cacher.f90:(.text+0x551c): undefined reference to `rdatab_' bse.o: In function `bse_mp_calculate_bse_': bse.f90:(.text+0x2b79): undefined reference to `wforce_' bse.f90:(.text+0x4334): undefined reference to `wforce_' chi.o: In function `xi_mp_response_reader_': chi.f90:(.text+0x16e): undefined reference to `rdatab_' chi.f90:(.text+0x1ff): undefined reference to `strip_' chi.f90:(.text+0x210): undefined reference to `lower_' chi.f90:(.text+0x221): undefined reference to `length_' chi.f90:(.text+0x74c): undefined reference to `rdatab_' chi.f90:(.text+0x90b): undefined reference to `rdatab_' chi.f90:(.text+0xaab): undefined reference to `rdatab_' chi.f90:(.text+0xbe2): undefined reference to `rdatab_' chi.f90:(.text+0xd70): undefined reference to `rdatab_' chi.o:chi.f90:(.text+0xf08): more undefined references to `rdatab_' follow chi.o: In function `xi_mp_calculate_xi_': chi.f90:(.text+0xcb2f): undefined reference to `wforce_' chi.f90:(.text+0x1055c): undefined reference to `wforce_' chi.o: In function `xi_mp_set_gw_from_algo_': chi.f90:(.text+0x298fe): undefined reference to `strip_' chi.f90:(.text+0x2990b): undefined reference to `lower_' chi.f90:(.text+0x29918): undefined reference to `length_' linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_b_main_': linear_response_NMR.f90:(.text+0x6a87): undefined reference to `wforce_' linear_response_NMR.f90:(.text+0x91a1): undefined reference to `wforce_' linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_psi_response_empty_': linear_response_NMR.f90:(.text+0x191e5): undefined reference to `wforce_' linear_response_NMR.f90:(.text+0x19615): undefined reference to `wforce_' linear_response_NMR.o: In function `mlr_main_nmr_mp_mlr_psi_response_lq_': linear_response_NMR.f90:(.text+0x290fa): undefined reference to `wforce_' linear_response_NMR.o:linear_response_NMR.f90:(.text+0x29529): more undefined references to `wforce_' follow make: *** [vasp] 錯(cuò)誤 1 |
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0502114073
木蟲 (正式寫手)
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- 帖子: 381
- 在線: 525小時(shí)
- 蟲號(hào): 881239
- 注冊(cè): 2009-10-23
- 專業(yè): 理論和計(jì)算化學(xué)
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這是我的makefile文件 .SUFFIXES: .inc .f .f90 .F #----------------------------------------------------------------------- # Makefile for Intel Fortran compiler for Pentium/Athlon/Opteron # bases systems # we recommend this makefile for both Intel as well as AMD systems # for AMD based systems appropriate BLAS and fftw libraries are # however mandatory (whereas they are optional for Intel platforms) # # The makefile was tested only under Linux on Intel and AMD platforms # the following compiler versions have been tested: # - ifc.7.1 works stable somewhat slow but reliably # - ifc.8.1 fails to compile the code properly # - ifc.9.1 recommended (both for 32 and 64 bit) # - ifc.10.1 partially recommended (both for 32 and 64 bit) # tested build 20080312 Package ID: l_fc_p_10.1.015 # the gamma only mpi version can not be compiles # using ifc.10.1 # # it might be required to change some of library pathes, since # LINUX installation vary a lot # Hence check ***ALL*** options in this makefile very carefully #----------------------------------------------------------------------- # # BLAS must be installed on the machine # there are several options: # 1) very slow but works: # retrieve the lapackage from ftp.netlib.org # and compile the blas routines (BLAS/SRC directory) # please use g77 or f77 for the compilation. When I tried to # use pgf77 or pgf90 for BLAS, VASP hang up when calling # ZHEEV (however this was with lapack 1.1 now I use lapack 2.0) # 2) more desirable: get an optimized BLAS # # the two most reliable packages around are presently: # 2a) Intels own optimised BLAS (PIII, P4, PD, PC2, Itanium) # http://developer.intel.com/software/products/mkl/ # this is really excellent, if you use Intel CPU's # # 2b) probably fastest SSE2 (4 GFlops on P4, 2.53 GHz, 16 GFlops PD, # around 30 GFlops on Quad core) # Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html # http://www.tacc.utexas.edu/resources/software/ # #----------------------------------------------------------------------- # all CPP processed fortran files have the extension .f90 SUFFIX=.f90 #----------------------------------------------------------------------- # fortran compiler and linker #----------------------------------------------------------------------- FC=ifort # fortran linker FCL=$(FC) #----------------------------------------------------------------------- # whereis CPP ?? (I need CPP, can't use gcc with proper options) # that's the location of gcc for SUSE 5.3 # # CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C # # that's probably the right line for some Red Hat distribution: # # CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C # # SUSE X.X, maybe some Red Hat distributions: CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX) #----------------------------------------------------------------------- # possible options for CPP: # NGXhalf charge density reduced in X direction # wNGXhalf gamma point only reduced in X direction # avoidalloc avoid ALLOCATE if possible # PGF90 work around some for some PGF90 / IFC bugs # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS) # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS) # tbdyn MD package of Tomas Bucko #----------------------------------------------------------------------- CPP = $(CPP_) -DHOST=\"LinuxIFC\" \ -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc -DNGXhalf \ # -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # general fortran flags (there must a trailing blank on this line) # byterecl is strictly required for ifc, since otherwise # the WAVECAR file becomes huge #----------------------------------------------------------------------- FFLAGS = -FR -lowercase -assume byterecl #----------------------------------------------------------------------- # optimization # we have tested whether higher optimisation improves performance # -axK SSE1 optimization, but also generate code executable on all mach. # xK improves performance somewhat on XP, and a is required in order # to run the code on older Athlons as well # -xW SSE2 optimization # -axW SSE2 optimization, but also generate code executable on all mach. # -tpp6 P3 optimization # -tpp7 P4 optimization #----------------------------------------------------------------------- # ifc.9.1, ifc.10.1 recommended OFLAG=-O2 -ip -ftz OFLAG_HIGH = $(OFLAG) OBJ_HIGH = OBJ_NOOPT = DEBUG = -FR -O0 INLINE = $(OFLAG) #----------------------------------------------------------------------- # the following lines specify the position of BLAS and LAPACK # VASP works fastest with the libgoto library # so that's what we recommend #----------------------------------------------------------------------- # mkl.10.0 # set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines BLAS=-L/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread # even faster for VASP Kazushige Goto's BLAS # http://www.cs.utexas.edu/users/kgoto/signup_first.html # parallel goto version requires sometimes -libverbs #BLAS= /opt/libs/libgoto/libgoto.so # LAPACK, simplest use vasp.5.lib/lapack_double LAPACK= ../vasp.5.lib/lapack_double.o # use the mkl Intel lapack #LAPACK= -lmkl_lapack #----------------------------------------------------------------------- LIB = -L../vasp.5.lib -ldmy \ ../vasp.5.lib/linpack_double.o $(LAPACK) \ $(BLAS) # options for linking, nothing is required (usually) LINK = #----------------------------------------------------------------------- # fft libraries: # VASP.5.2 can use fftw.3.1.X (http://www.fftw.org) # since this version is faster on P4 machines, we recommend to use it #----------------------------------------------------------------------- #FFT3D = fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available FFT3D = fftw3d.o fft3dlib.o /opt/fftw/lib/libfftw3.a #======================================================================= # MPI section, uncomment the following lines until # general rules and compile lines # presently we recommend OPENMPI, since it seems to offer better # performance than lam or mpich # # !!! Please do not send me any queries on how to install MPI, I will # certainly not answer them !!!! #======================================================================= #----------------------------------------------------------------------- # fortran linker for mpi #----------------------------------------------------------------------- #FC=mpif77 #FCL=$(FC) #----------------------------------------------------------------------- # additional options for CPP in parallel version (see also above): # NGZhalf charge density reduced in Z direction # wNGZhalf gamma point only reduced in Z direction # scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net) # avoidalloc avoid ALLOCATE if possible # PGF90 work around some for some PGF90 / IFC bugs # CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD # RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS) # RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS) # tbdyn MD package of Tomas Bucko #----------------------------------------------------------------------- #----------------------------------------------------------------------- #CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \ # -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf \ # -DMPI_BLOCK=8000 ## -DRPROMU_DGEMV -DRACCMU_DGEMV #----------------------------------------------------------------------- # location of SCALAPACK # if you do not use SCALAPACK simply leave that section commented out #----------------------------------------------------------------------- #BLACS=$(HOME)/archives/SCALAPACK/BLACS/ #SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK #SCA= $(SCA_)/libscalapack.a \ # $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a SCA= #----------------------------------------------------------------------- # libraries for mpi #----------------------------------------------------------------------- #LIB = -L../vasp.5.lib -ldmy \ # ../vasp.5.lib/linpack_double.o $(LAPACK) \ # $(SCA) $(BLAS) # FFT: fftmpi.o with fft3dlib of Juergen Furthmueller #FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o # alternatively: fftw.3.1.X is slighly faster and should be used if available #FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a #----------------------------------------------------------------------- # general rules and compile lines #----------------------------------------------------------------------- BASIC= symmetry.o symlib.o lattlib.o random.o SOURCE= base.o mpi.o smart_allocate.o xml.o \ constant.o jacobi.o main_mpi.o scala.o \ asa.o lattice.o poscar.o ini.o mgrid.o xclib.o vdw_nl.o xclib_grad.o \ radial.o pseudo.o gridq.o ebs.o \ mkpoints.o wave.o wave_mpi.o wave_high.o \ $(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \ mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \ constrmag.o cl_shift.o relativistic.o LDApU.o \ paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o paw.o \ mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \ dos.o elf.o tet.o tetweight.o hamil_rot.o \ steep.o chain.o dyna.o sphpro.o us.o core_rel.o \ aedens.o wavpre.o wavpre_noio.o broyden.o \ dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \ brent.o stufak.o fileio.o opergrid.o stepver.o \ chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \ mymath.o internals.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \ hamil_high.o nmr.o pead.o mlwf.o subrot.o subrot_scf.o \ force.o pwlhf.o gw_model.o optreal.o davidson.o david_inner.o \ electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \ optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \ hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \ lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \ linear_optics.o linear_response.o \ setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \ ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \ ump2.o bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \ rmm-diis_mlr.o linear_response_NMR.o vasp: $(SOURCE) $(FFT3D) $(INC) main.o rm -f vasp $(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK) makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC) $(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB) zgemmtest: zgemmtest.o base.o random.o $(INC) $(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB) dgemmtest: dgemmtest.o base.o random.o $(INC) $(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB) ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC) $(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB) kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC) $(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB) clean: -rm -f *.g *.f *.o *.L *.mod ; touch *.F main.o: main$(SUFFIX) $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX) xcgrad.o: xcgrad$(SUFFIX) $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX) xcspin.o: xcspin$(SUFFIX) $(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX) makeparam.o: makeparam$(SUFFIX) $(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX) makeparam$(SUFFIX): makeparam.F main.F # # MIND: I do not have a full dependency list for the include # and MODULES: here are only the minimal basic dependencies # if one strucuture is changed then touch_dep must be called # with the corresponding name of the structure # base.o: base.inc base.F mgrid.o: mgrid.inc mgrid.F constant.o: constant.inc constant.F lattice.o: lattice.inc lattice.F setex.o: setexm.inc setex.F pseudo.o: pseudo.inc pseudo.F poscar.o: poscar.inc poscar.F mkpoints.o: mkpoints.inc mkpoints.F wave.o: wave.F nonl.o: nonl.inc nonl.F nonlr.o: nonlr.inc nonlr.F $(OBJ_HIGH): $(CPP) $(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX) $(OBJ_NOOPT): $(CPP) $(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX) fft3dlib_f77.o: fft3dlib_f77.F $(CPP) $(F77) $(FFLAGS_F77) -c $*$(SUFFIX) .F.o: $(CPP) $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX) .F$(SUFFIX): $(CPP) $(SUFFIX).o: $(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX) # special rules #----------------------------------------------------------------------- # these special rules are cummulative (that is once failed # in one compiler version, stays in the list forever) # -tpp5|6|7 P, PII-PIII, PIV # -xW use SIMD (does not pay of on PII, since fft3d uses double prec) # all other options do no affect the code performance since -O1 is used fft3dlib.o : fft3dlib.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) fft3dfurth.o : fft3dfurth.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) fftw3d.o : fftw3d.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) wave_high.o : wave_high.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) radial.o : radial.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) symlib.o : symlib.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) symmetry.o : symmetry.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) wave_mpi.o : wave_mpi.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) wave.o : wave.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) dynbr.o : dynbr.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) asa.o : asa.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) broyden.o : broyden.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) us.o : us.F $(CPP) $(FC) -FR -lowercase -O1 -c $*$(SUFFIX) LDApU.o : LDApU.F $(CPP) $(FC) -FR -lowercase -O2 -c $*$(SUFFIX) |
2樓2014-01-19 20:06:33
abdoman
木蟲 (著名寫手)
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
0502114073: 金幣+3, ★★★很有幫助, 好吧 謝謝 2014-01-20 20:11:14
franch: 金幣+2, 謝謝回帖交流 2014-01-20 22:03:22
感謝參與，應(yīng)助指數(shù) +1
0502114073: 金幣+3, ★★★很有幫助, 好吧 謝謝 2014-01-20 20:11:14
franch: 金幣+2, 謝謝回帖交流 2014-01-20 22:03:22
|
建議你Google一下 以下應(yīng)該對(duì)你有幫助！ http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.9897 |
3樓2014-01-20 14:00:50
guaiguaizhxd
木蟲 (小有名氣)
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【答案】應(yīng)助回帖
★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
0502114073: 金幣+3, ★★★很有幫助, 謝謝哈，這個(gè)方法我也試過了，gfortran安裝上了，不過還是一樣的錯(cuò)誤。我昨天換了數(shù)學(xué)庫，不用lmkl了，換了gotblas，串行版的算是編譯過去了 2014-01-21 08:19:58
感謝參與，應(yīng)助指數(shù) +1
0502114073: 金幣+3, ★★★很有幫助, 謝謝哈，這個(gè)方法我也試過了，gfortran安裝上了，不過還是一樣的錯(cuò)誤。我昨天換了數(shù)學(xué)庫，不用lmkl了，換了gotblas，串行版的算是編譯過去了 2014-01-21 08:19:58
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我也是之前遇到了這個(gè)問題，網(wǎng)上的辦法每一個(gè)好用的……總算自己摸索解決了 出現(xiàn)這個(gè)問題是因?yàn)闆]有安裝gfortran編譯器 ubuntu的話，直接敲： sudo apt-get install gfortran 再在vasp文件夾下make就可以了 |
4樓2014-01-20 21:47:14
5樓2014-01-30 00:10:46
fdd096030079
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6樓2015-11-03 19:57:09
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