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[求助] VASP5.2版本并行安装时出问题了，已经到最后一步了已有1人参与

请各位大侠帮帮小弟，小弟花了两天时间安装这个东东，可是总是无法完成安装，如今就剩最后一步了。我想知道BLAS的路径怎么查？另外vasp.5.2文件中我cp了makefile文件，但其中的参数改怎么改？尤其是BLAS的修改，不太清楚。下面是我运行make时出现的问题，最后运行which vasp.5.2也显示未安装成功。

[root@zby vasp.5.2]# make
rm -f vasp
/opt/intel/composer_xe_2013.5.192/bin/intel64/ifort -o vasp main.o 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 xclib.o xclib_grad.o radial.o pseudo.o mgrid.o gridq.o ebs.o mkpoints.o wave.o wave_mpi.o wave_high.o symmetry.o symlib.o lattlib.o random.o 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 optengines.o internals.o hessian.o gadget.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o hamil_high.o nmr.o force.o pead.o mlwf.o subrot.o subrot_scf.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.o acfdt.o chi.o sydmat.o fft3dfurth.o fft3dlib.o -L../vasp.5.lib -ldmy ../vasp.5.lib/linpack_double.o -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
main.o: In function `MAIN__':
main.f90:(.text+0x3c76): undefined reference to `rdatab_'
main.f90:(.text+0x20195): undefined reference to `rdatab_'
main.f90:(.text+0x204b8): undefined reference to `rdatab_'
main.f90:(.text+0x23424): undefined reference to `wforce_'
main.f90:(.text+0x25aeb): undefined reference to `rdatab_'
main.f90:(.text+0x3761a): undefined reference to `wforce_'
main.f90:(.text+0x382e4): undefined reference to `wforce_'
main.f90:(.text+0x387b4): undefined reference to `wforce_'
main.f90:(.text+0x39427): undefined reference to `wforce_'
main.f90:(.text+0x3c8e6): undefined reference to `wforce_'
main.f90:(.text+0x3d4bd): undefined reference to `reopen_'
main.f90:(.text+0x3deef): undefined reference to `reopen_'
main.f90:(.text+0x3e764): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x21): undefined reference to `wforce_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x71d): undefined reference to `nitems_'
poscar.f90:(.text+0xbf0): undefined reference to `nitems_'
poscar.f90:(.text+0xe7d): undefined reference to `nitems_'
poscar.f90:(.text+0x12d7): undefined reference to `nitems_'
poscar.f90:(.text+0x15eb): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x19b2): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0xa70d): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rd_pseudo_':
pseudo.f90:(.text+0xbe2): undefined reference to `length_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0xb080): undefined reference to `length_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x1dc): undefined reference to `rdatab_'
constrmag.f90:(.text+0x5d3): undefined reference to `rdatab_'
constrmag.f90:(.text+0x958): undefined reference to `rdatab_'
constrmag.f90:(.text+0x1068): undefined reference to `rdatab_'
cl_shift.o: In function `cl_mp_init_cl_shift_':
cl_shift.f90:(.text+0x153f9): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x15584): 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+0x5e0): undefined reference to `rdatab_'
metagga.f90:(.text+0x741): undefined reference to `rdatab_'
metagga.f90:(.text+0x8ed): undefined reference to `rdatab_'
metagga.f90:(.text+0xe75): undefined reference to `rdatab_'
egrad.o: In function `egrad_mp_egrad_reader_':
egrad.f90:(.text+0x15c): undefined reference to `rdatab_'
rhfatm.o:rhfatm.f90:(.text+0x2a1e): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x486ea): undefined reference to `strip_'
core_rel.f90:(.text+0x488cd): undefined reference to `rdatab_'
core_rel.f90:(.text+0x48a64): undefined reference to `rdatab_'
core_rel.f90:(.text+0x48bfb): undefined reference to `rdatab_'
core_rel.f90:(.text+0x48d96): undefined reference to `rdatab_'
core_rel.f90:(.text+0x48f34): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x4907e): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x27c): undefined reference to `strip_'
reader.f90:(.text+0x395): undefined reference to `rdatab_'
reader.f90:(.text+0x520): undefined reference to `rdatab_'
reader.f90:(.text+0x6ee): undefined reference to `rdatab_'
reader.f90:(.text+0x787): undefined reference to `strip_'
reader.f90:(.text+0x798): undefined reference to `lower_'
reader.f90:(.text+0x8c1): undefined reference to `rdatab_'
reader.f90:(.text+0xa68): undefined reference to `rdatab_'
reader.f90:(.text+0xb57): undefined reference to `strip_'
reader.f90:(.text+0xb68): undefined reference to `lower_'
reader.f90:(.text+0x1311): undefined reference to `rdatab_'
reader.f90:(.text+0x14c6): undefined reference to `rdatab_'
reader.f90:(.text+0x1651): undefined reference to `rdatab_'
reader.f90:(.text+0x17dc): undefined reference to `rdatab_'
reader.f90:(.text+0x196a): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1afb): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0xc914): undefined reference to `strip_'
reader.f90:(.text+0xcb11): undefined reference to `rdatab_'
writer.o: In function `writer_mp_writer_reader_':
writer.f90:(.text+0x16c): undefined reference to `rdatab_'
writer.f90:(.text+0x2fa): undefined reference to `rdatab_'
tutor.o: In function `vtutor_':
tutor.f90:(.text+0x93): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x86c4): undefined reference to `nitems_'
fileio.f90:(.text+0x871f): undefined reference to `subwrd_'
fileio.f90:(.text+0x8747): undefined reference to `chkint_'
fileio.f90:(.text+0x87c9): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readch_':
fileio.f90:(.text+0x8dc2): undefined reference to `nitems_'
fileio.f90:(.text+0x8e31): undefined reference to `subwrd_'
fileio.f90:(.text+0x8e59): undefined reference to `chkint_'
fileio.f90:(.text+0x8ee2): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readpot_':
fileio.f90:(.text+0xae33): undefined reference to `nitems_'
fileio.f90:(.text+0xaea7): undefined reference to `subwrd_'
fileio.f90:(.text+0xaecf): undefined reference to `chkint_'
fileio.f90:(.text+0xaf58): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x1f7): undefined reference to `rdatab_'
fock.f90:(.text+0x3be): undefined reference to `rdatab_'
fock.f90:(.text+0x566): undefined reference to `rdatab_'
fock.f90:(.text+0x71a): undefined reference to `rdatab_'
fock.f90:(.text+0x8a9): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0xa38): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x121d): undefined reference to `strip_'
fock.f90:(.text+0x122e): undefined reference to `upper_'
fock.f90:(.text+0x133d): undefined reference to `rdatab_'
fock.f90:(.text+0x14c1): undefined reference to `rdatab_'
fock.f90:(.text+0x16bc): undefined reference to `rdatab_'
fock.f90:(.text+0x191b): undefined reference to `rdatab_'
fock.f90:(.text+0x1b2a): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x1cd1): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x470c): undefined reference to `strip_'
fock.f90:(.text+0x471d): undefined reference to `lower_'
fock.f90:(.text+0x49cc): undefined reference to `rdatab_'
fock.f90:(.text+0x4b49): undefined reference to `rdatab_'
fock.f90:(.text+0x4ccb): undefined reference to `rdatab_'
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x6176): undefined reference to `wforce_'
gadget.o: In function `gadget_mp_gadget_reader_':
gadget.f90:(.text+0x1d1): undefined reference to `rdatab_'
gadget.f90:(.text+0x33b): undefined reference to `rdatab_'
gadget.f90:(.text+0x4ab): undefined reference to `rdatab_'
gadget.f90:(.text+0x61b): undefined reference to `rdatab_'
gadget.f90:(.text+0x775): undefined reference to `rdatab_'
gadget.o:gadget.f90:(.text+0x8e8): more undefined references to `rdatab_' follow
gadget.o: In function `gadget_mp_iongadget_':
gadget.f90:(.text+0x3d5ce): undefined reference to `wforce_'
dynconstr.o: In function `dynconstr_mp_dyn_reader_':
dynconstr.f90:(.text+0x17a): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x2e2): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x466): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x613): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x7ad): undefined reference to `rdatab_'
dynconstr.o:dynconstr.f90:(.text+0x8a3): more undefined references to `rdatab_' follow
dynconstr.o: In function `dynconstr_mp_step_tb_':
dynconstr.f90:(.text+0x1b23): undefined reference to `wforce_'
dynconstr.f90:(.text+0x2184): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x22dd): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x2457): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x33fd): undefined reference to `rdatab_'
dynconstr.f90:(.text+0x35b1): undefined reference to `rdatab_'
dynconstr.o:dynconstr.f90:(.text+0x3694): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0x998e): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0x116f8): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0x2a5e): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x3c03): undefined reference to `wforce_'
electron.f90:(.text+0x4c75): undefined reference to `rdatab_'
electron.f90:(.text+0x7353): undefined reference to `wforce_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x72fb): undefined reference to `wforce_'
electron_all.f90:(.text+0x84dc): undefined reference to `rdatab_'
electron_all.f90:(.text+0x96ff): undefined reference to `wforce_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x528): undefined reference to `wforce_'
pardens.f90:(.text+0xbe3): undefined reference to `wforce_'
pardens.f90:(.text+0xfdc): undefined reference to `clean_'
pardens.f90:(.text+0xfe8): undefined reference to `nxtfru_'
pardens.f90:(.text+0x10cf): undefined reference to `clean_'
pardens.f90:(.text+0x10d8): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1953): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1f86): undefined reference to `wforce_'
pardens.f90:(.text+0x531c): undefined reference to `wforce_'
pardens.f90:(.text+0x5503): undefined reference to `wforce_'
pardens.f90:(.text+0x55b3): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x65a0): undefined reference to `wforce_'
pardens.f90:(.text+0x67b3): undefined reference to `nxtfru_'
pardens.f90:(.text+0x6ae3): undefined reference to `rdatab_'
pardens.f90:(.text+0x6be7): undefined reference to `rdatab_'
pardens.f90:(.text+0x701d): undefined reference to `wforce_'
pardens.f90:(.text+0x7110): undefined reference to `rdatab_'
pardens.f90:(.text+0x7861): undefined reference to `rdatab_'
pardens.f90:(.text+0x7d90): undefined reference to `wforce_'
pardens.f90:(.text+0x7e37): undefined reference to `wforce_'
pardens.f90:(.text+0x7ed4): undefined reference to `wforce_'
pardens.f90:(.text+0x7fb7): undefined reference to `rdatab_'
pardens.f90:(.text+0x84ac): undefined reference to `wforce_'
pardens.f90:(.text+0x8588): undefined reference to `rdatab_'
pardens.f90:(.text+0x863d): undefined reference to `wforce_'
pardens.f90:(.text+0x8719): undefined reference to `rdatab_'
pardens.f90:(.text+0x87ce): undefined reference to `wforce_'
pardens.f90:(.text+0x8958): undefined reference to `rdatab_'
pardens.f90:(.text+0x9052): undefined reference to `wforce_'
pardens.f90:(.text+0x9148): undefined reference to `rdatab_'
pardens.f90:(.text+0x9932): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0xb1bd): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x17f): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x111): undefined reference to `rdatab_'
optics.f90:(.text+0x2d4): undefined reference to `rdatab_'
optics.f90:(.text+0x4e8): undefined reference to `rdatab_'
optics.f90:(.text+0x6c7): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x1f82): more undefined references to `rdatab_' follow
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x699e): undefined reference to `wforce_'
elinear_response.f90:(.text+0x183ab): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0x1b31b): undefined reference to `wforce_'
elinear_response.f90:(.text+0x1dddb): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x23e8e): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x24033): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x2418c): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x24323): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x244ba): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x24651): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x9400): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x2b3fa): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0xa98): undefined reference to `wforce_'
linear_response.o: In function `mlr_main_mp_lr_skeleton_':
linear_response.f90:(.text+0x3a88): undefined reference to `wforce_'
linear_response.f90:(.text+0x427f): undefined reference to `wforce_'
linear_response.o:linear_response.f90:(.text+0x507a): 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+0x4dfe): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x59b8): undefined reference to `rdatab_'
electron_OEP.f90:(.text+0xa8b4): undefined reference to `wforce_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x3e20): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x48a0): undefined reference to `rdatab_'
electron_lhf.f90:(.text+0x68ee): undefined reference to `wforce_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x5f14): undefined reference to `rdatab_'
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+0x674): undefined reference to `rdatab_'
chi.f90:(.text+0x833): undefined reference to `rdatab_'
chi.f90:(.text+0x9d7): undefined reference to `rdatab_'
chi.f90:(.text+0xb5f): undefined reference to `rdatab_'
chi.f90:(.text+0xcf0): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0xe81): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0xd6a7): undefined reference to `wforce_'
chi.f90:(.text+0x1208e): undefined reference to `wforce_'
chi.o: In function `xi_mp_set_gw_from_algo_':
chi.f90:(.text+0x3573f): undefined reference to `strip_'
chi.f90:(.text+0x3574c): undefined reference to `lower_'
chi.f90:(.text+0x35759): undefined reference to `length_'
make: *** [vasp] 错误 1

[root@zby vasp.5.2]#

[root@zby vasp.5.2]# which vasp.5.2
/usr/bin/which: no vasp.5.2 in (/usr/bin:/root/install/bin:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/mpirt/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64_mic:/opt/intel/composer_xe_2013.5.192/debugger/gui/intel64:/opt/openmpi/bin:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/mpirt/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64_mic:/opt/intel/composer_xe_2013.5.192/debugger/gui/intel64:/usr/bin:/root/install/bin:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/mpirt/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64_mic:/opt/intel/composer_xe_2013.5.192/debugger/gui/intel64:/opt/openmpi/bin:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/mpirt/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64_mic:/opt/intel/composer_xe_2013.5.192/debugger/gui/intel64:/usr/bin:/root/install/bin:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/mpirt/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64_mic:/opt/intel/composer_xe_2013.5.192/debugger/gui/intel64:/opt/openmpi/bin:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/mpirt/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64:/opt/intel/composer_xe_2013.5.192/bin/intel64_mic:/opt/intel/composer_xe_2013.5.192/debugger/gui/intel64:/usr/lib64/qt-3.3/bin:/usr/local/sbin:/usr/sbin:/sbin:/usr/local/bin:/usr/bin:/bin:/root/bin)

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1楼2013-07-21 21:33:29

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我的makefile代码是：
.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=/opt/intel/composer_xe_2013.5.192/bin/intel64/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=-O3
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/mkl100/lib/em64t -lmkl -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
BLAS=  -L/opt/intel/composerxe-2011.3.174/mkl/lib/ia32 -lmkl_intel -lguide -lmkl_sequential -lmkl_core -lpthread
# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o
#use the mkl Intel lapack
LAPACK= -lmkl_lapack95
#-----------------------------------------------------------------------

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/libs/fftw-3.1.2/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=/opt/openmpi/bin/mpif90
# 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 \
#  Dkind8 -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  /home/zyf/fftw/lib/libfftw3_mpi.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    xclib.o    xclib_grad.o \
      radial.o pseudo.o mgrid.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 optengines.o internals.o hessian.o gadget.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
      hamil_high.o nmr.o force.o \
      pead.o    mlwf.o    subrot.o subrot_scf.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.o acfdt.o chi.o sydmat.o
INC=
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)

虽然看了下类似的帖子，不过还是不太懂。主要是BLAS这个路径该怎么填？什么命令可以查到？？我弄的是ifort编译。其实我有下LAPACK（内带BLAS）。代码里面用的是vasp自带的BLAS，该怎么设置？

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2楼2013-07-21 23:08:23

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chuanghua304

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3楼2013-07-22 07:50:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

chuanghua304

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★ ★ ★ ★
感谢参与，应助指数 +1
liliangfang: 金币+1, 谢谢交流 2013-07-22 17:17:05
武光食色: 金币+3, ★★★很有帮助, 回答的很详细。。谢谢！ 2013-07-22 21:54:17

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4楼2013-07-22 08:06:43

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5楼2013-07-22 08:10:36

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6楼2013-07-22 10:59:19

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3楼: Originally posted by chuanghua304 at 2013-07-22 07:50:31
BLAS= -L/opt/intel/composerxe-2011.3.174/mkl/lib/ia32 -lmkl_intel -lguide -lmkl_sequential -lmkl_core -lpthread
楼主用的是32位的嘛？

64位的

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7楼2013-07-22 11:07:27

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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liliangfang: 金币+1, 谢谢交流 2013-07-22 17:11:37

安装路径可以问系统管理员，也可以自己找， intel的一般装在 /opt 下，串行Vasp只要-lmkl_intel_lp64 -lmkl_sequential -lmkl_core 就可以了。
建议你找本linux的书学习一下什么是路径，关于编译的问题应该找系统管理员帮助你先

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8楼2013-07-22 11:10:41

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problem still exsits:
.................................................................................................
chi.o: In function `xi_mp_xi_local_field_sym_':
chi.f90

.text+0x3fd02): undefined reference to `zgetrf_'
chi.f90

.text+0x3fd6a): undefined reference to `zgetri_'
chi.f90

.text+0x427ea): undefined reference to `zgetrf_'
chi.f90

.text+0x42846): undefined reference to `zgetri_
make: *** [vasp] 错误 1

my makefile has changed as you suggest:
................................................
SUFFIX=.f90

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=/opt/intel/composer_xe_2013.5.192/bin/intel64/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=-O3
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_sp1.6.233/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
LAPACK=-L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
#-----------------------------------------------------------------------

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/libs/fftw-3.1.2/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=/opt/openmpi/bin/mpif90
# 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 \
  Dkind8 -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= -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
LAPACK= -L/opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
#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  /home/zyf/fftw/lib/libfftw3_mpi.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    xclib.o    xclib_grad.o \
      radial.o pseudo.o mgrid.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 optengines.o internals.o hessian.o gadget.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
      hamil_high.o nmr.o force.o \
      pead.o    mlwf.o    subrot.o subrot_scf.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.o acfdt.o chi.o sydmat.o
INC=
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)

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9楼2013-07-22 11:38:39

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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BLAS=-L/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread
路径已修改,并且统一,结果未变,我就是管理员....求帮助

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10楼2013-07-22 11:50:03

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