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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » Vasp并行编译出错
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emilyoyang

木虫 (正式写手)

[求助] Vasp并行编译出错

安装Vasp5.2总是出现下面问题,什么原因? 该怎么办 谢谢!
main.o: In function `MAIN__':
main.f90:(.text+0x3596): undefined reference to `rdatab_'
main.f90:(.text+0x1ef9c): undefined reference to `rdatab_'
main.f90:(.text+0x1f2c9): undefined reference to `rdatab_'
main.f90:(.text+0x2195b): undefined reference to `wforce_'
main.f90:(.text+0x230d4): undefined reference to `rdatab_'
main.f90:(.text+0x34636): undefined reference to `wforce_'
main.f90:(.text+0x35328): undefined reference to `wforce_'
main.f90:(.text+0x35825): undefined reference to `wforce_'
main.f90:(.text+0x364e6): undefined reference to `wforce_'
main.f90:(.text+0x3915d): undefined reference to `wforce_'
main.f90:(.text+0x39ba9): undefined reference to `reopen_'
main.f90:(.text+0x3a638): undefined reference to `reopen_'
main.f90:(.text+0x3aeef): undefined reference to `wforce_'
xml.o: In function `vaspxml_mp_xml_flush_':
xml.f90:(.text+0x768): undefined reference to `wforce_'
main_mpi.o: In function `main_mpi_mp_init_mpi_':
main_mpi.f90:(.text+0xbe): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x1b1): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x2b0): undefined reference to `rdatab_'
main_mpi.f90:(.text+0x449): undefined reference to `rdatab_'
poscar.o: In function `poscar_mp_rd_poscar_head_':
poscar.f90:(.text+0x1ef): undefined reference to `nitems_'
poscar.f90:(.text+0x724): undefined reference to `nitems_'
poscar.f90:(.text+0x7a3): undefined reference to `nitems_'
poscar.f90:(.text+0x9d2): undefined reference to `nitems_'
poscar.f90:(.text+0xdb9): undefined reference to `nitems_'
poscar.o:poscar.f90:(.text+0x154d): more undefined references to `nitems_' follow
poscar.o: In function `poscar_mp_outpos_trail_':
poscar.f90:(.text+0x5dcf): undefined reference to `reopen_'
pseudo.o: In function `pseudo_mp_rdpars_':
pseudo.f90:(.text+0x617b): undefined reference to `length_'
nonlr.o: In function `nonlr_mp_lreal_compat_mode_':
nonlr.f90:(.text+0xea): undefined reference to `rdatab_'
constrmag.o: In function `constrained_m_modular_mp_constrained_m_reader_':
constrmag.f90:(.text+0x13b): undefined reference to `rdatab_'
constrmag.f90:(.text+0x44f): undefined reference to `rdatab_'
constrmag.f90:(.text+0x6d7): undefined reference to `rdatab_'
constrmag.f90:(.text+0xd77): undefined reference to `rdatab_'
cl_shift.o:cl_shift.f90:(.text+0x105): more undefined references to `rdatab_' follow
core_rel.o: In function `core_rel_mp_init_core_rel_':
core_rel.f90:(.text+0x44c2): undefined reference to `strip_'
core_rel.f90:(.text+0x45d6): undefined reference to `rdatab_'
core_rel.f90:(.text+0x46fc): undefined reference to `rdatab_'
core_rel.f90:(.text+0x4822): undefined reference to `rdatab_'
core_rel.f90:(.text+0x4953): undefined reference to `rdatab_'
core_rel.f90:(.text+0x4a7f): undefined reference to `rdatab_'
core_rel.o:core_rel.f90:(.text+0x4ba5): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x284): undefined reference to `strip_'
reader.f90:(.text+0x36b): undefined reference to `rdatab_'
reader.f90:(.text+0x4f9): undefined reference to `rdatab_'
reader.f90:(.text+0x6d0): undefined reference to `rdatab_'
reader.f90:(.text+0x763): undefined reference to `strip_'
reader.f90:(.text+0x774): undefined reference to `lower_'
reader.f90:(.text+0x899): undefined reference to `rdatab_'
reader.f90:(.text+0xa3e): undefined reference to `rdatab_'
reader.f90:(.text+0xb29): undefined reference to `strip_'
reader.f90:(.text+0xb3a): undefined reference to `lower_'
reader.f90:(.text+0xc84): undefined reference to `rdatab_'
reader.f90:(.text+0xe15): undefined reference to `rdatab_'
reader.f90:(.text+0xfa9): undefined reference to `rdatab_'
reader.f90:(.text+0x1144): undefined reference to `rdatab_'
reader.f90:(.text+0x12fd): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x1547): more undefined references to `rdatab_' follow
reader.o: In function `reader_':
reader.f90:(.text+0x59ee): undefined reference to `strip_'
reader.f90:(.text+0x5b2d): undefined reference to `rdatab_'
reader.f90:(.text+0x5d52): undefined reference to `rdatab_'
reader.f90:(.text+0x5e70): undefined reference to `rdatab_'
reader.f90:(.text+0x5f94): undefined reference to `rdatab_'
reader.f90:(.text+0x60b8): undefined reference to `rdatab_'
reader.o:reader.f90:(.text+0x61dc): more undefined references to `rdatab_' follow
tutor.o: In function `vtutor_':
tutor.f90:(.text+0xa1): undefined reference to `strip_'
fileio.o: In function `fileio_mp_readni_':
fileio.f90:(.text+0x6090): undefined reference to `nitems_'
fileio.f90:(.text+0x60d4): undefined reference to `subwrd_'
fileio.f90:(.text+0x60fc): undefined reference to `chkint_'
fileio.f90:(.text+0x617b): undefined reference to `strip_'
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0x18d): undefined reference to `rdatab_'
fock.f90:(.text+0x2bf): undefined reference to `rdatab_'
fock.f90:(.text+0x3d7): undefined reference to `rdatab_'
fock.f90:(.text+0x4f7): undefined reference to `rdatab_'
fock.f90:(.text+0x5f9): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x6fb): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_xc_fock_reader_':
fock.f90:(.text+0xcbe): undefined reference to `strip_'
fock.f90:(.text+0xccf): undefined reference to `upper_'
fock.f90:(.text+0xd7f): undefined reference to `rdatab_'
fock.f90:(.text+0xe7b): undefined reference to `rdatab_'
fock.f90:(.text+0xf77): undefined reference to `rdatab_'
fock.f90:(.text+0x106e): undefined reference to `rdatab_'
fock.f90:(.text+0x11c9): undefined reference to `rdatab_'
fock.o:fock.f90:(.text+0x138a): more undefined references to `rdatab_' follow
fock.o: In function `fock_mp_setup_fock_':
fock.f90:(.text+0x3a25): undefined reference to `wforce_'
dimer_heyden.o: In function `dimer_heyden_mp_dimer_read_input_':
dimer_heyden.f90:(.text+0x7f2d): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x8028): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x8122): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x8253): undefined reference to `rdatab_'
dimer_heyden.f90:(.text+0x837b): undefined reference to `rdatab_'
dimer_heyden.o:dimer_heyden.f90:(.text+0x84a3): more undefined references to `rdatab_' follow
subrot_scf.o: In function `subrotscf_mp_subrot_scf_':
subrot_scf.f90:(.text+0x4b24): undefined reference to `wforce_'
subrot_scf.o: In function `subrotscf_mp_setup_subrot_scf_':
subrot_scf.f90:(.text+0x75d4): undefined reference to `rdatab_'
gw_model.o: In function `gw_model_mp_gwdynsm1_ij_':
gw_model.f90:(.text+0x109c): undefined reference to `rdatab_'
electron.o: In function `elmin_':
electron.f90:(.text+0x48a3): undefined reference to `wforce_'
electron.f90:(.text+0x48b8): undefined reference to `wforce_'
electron.f90:(.text+0x5466): undefined reference to `rdatab_'
electron_all.o: In function `elmin_all_':
electron_all.f90:(.text+0x5805): undefined reference to `wforce_'
electron_all.f90:(.text+0x581a): undefined reference to `wforce_'
electron_all.f90:(.text+0x6525): undefined reference to `rdatab_'
pardens.o: In function `pardens_mp_parchg_':
pardens.f90:(.text+0x43e): undefined reference to `wforce_'
pardens.f90:(.text+0xcc3): undefined reference to `wforce_'
pardens.f90:(.text+0x1439): undefined reference to `clean_'
pardens.f90:(.text+0x1445): undefined reference to `nxtfru_'
pardens.f90:(.text+0x14e0): undefined reference to `wforce_'
pardens.f90:(.text+0x15db): undefined reference to `clean_'
pardens.f90:(.text+0x15f3): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1691): undefined reference to `wforce_'
pardens.f90:(.text+0x1bec): undefined reference to `nxtfru_'
pardens.f90:(.text+0x1c8a): undefined reference to `wforce_'
pardens.f90:(.text+0x3d8c): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_write_eigv_':
pardens.f90:(.text+0x4dcd): undefined reference to `wforce_'
pardens.o: In function `pardensparchg_mp_read_pard_':
pardens.f90:(.text+0x5dae): undefined reference to `wforce_'
pardens.f90:(.text+0x5de6): undefined reference to `nxtfru_'
pardens.f90:(.text+0x62f9): undefined reference to `rdatab_'
pardens.f90:(.text+0x6381): undefined reference to `rdatab_'
pardens.f90:(.text+0x640a): undefined reference to `rdatab_'
pardens.f90:(.text+0x6753): undefined reference to `wforce_'
pardens.f90:(.text+0x6975): undefined reference to `wforce_'
pardens.f90:(.text+0x6f4a): undefined reference to `rdatab_'
pardens.f90:(.text+0x7423): undefined reference to `wforce_'
pardens.f90:(.text+0x762c): undefined reference to `rdatab_'
pardens.f90:(.text+0x7c40): undefined reference to `wforce_'
pardens.f90:(.text+0x7e51): undefined reference to `wforce_'
pardens.f90:(.text+0x7f01): undefined reference to `rdatab_'
pardens.f90:(.text+0x809c): undefined reference to `wforce_'
pardens.f90:(.text+0x8379): undefined reference to `rdatab_'
pardens.f90:(.text+0x84f7): undefined reference to `wforce_'
pardens.f90:(.text+0x87ec): undefined reference to `rdatab_'
pardens.f90:(.text+0x8896): undefined reference to `wforce_'
pardens.f90:(.text+0x8926): undefined reference to `rdatab_'
pardens.f90:(.text+0x89d0): undefined reference to `wforce_'
paircorrection.o: In function `pair_correction_':
paircorrection.f90:(.text+0x100): undefined reference to `rdatab_'
optics.o: In function `calc_nabij_':
optics.f90:(.text+0x10c): undefined reference to `rdatab_'
optics.f90:(.text+0x260): undefined reference to `rdatab_'
optics.f90:(.text+0x3df): undefined reference to `rdatab_'
optics.f90:(.text+0x53b): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0x57b0): more undefined references to `rdatab_' follow
elinear_response.o: In function `mlrf_main_mp_lrf_main_':
elinear_response.f90:(.text+0x656c): undefined reference to `wforce_'
elinear_response.f90:(.text+0x6581): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lrf_rphi_':
elinear_response.f90:(.text+0xe7ce): undefined reference to `wforce_'
elinear_response.f90:(.text+0xe7e3): undefined reference to `wforce_'
elinear_response.o: In function `mlrf_main_mp_lr_reader_':
elinear_response.f90:(.text+0x1240e): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x12520): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x12628): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x12730): undefined reference to `rdatab_'
elinear_response.f90:(.text+0x12838): undefined reference to `rdatab_'
elinear_response.o:elinear_response.f90:(.text+0x12940): more undefined references to `rdatab_' follow
ilinear_response.o: In function `lri_main_mp_lr_main_':
ilinear_response.f90:(.text+0x88d8): undefined reference to `wforce_'
ilinear_response.f90:(.text+0x88ed): undefined reference to `wforce_'
linear_optics.o: In function `mlr_optic_mp_lr_optic_':
linear_optics.f90:(.text+0x5ef): undefined reference to `wforce_'
linear_response.o: In function `mlr_main_mp_lr_skeleton_':
linear_response.f90:(.text+0x2a72): undefined reference to `wforce_'
linear_response.f90:(.text+0x3802): undefined reference to `wforce_'
linear_response.o:linear_response.f90:(.text+0x4844): more undefined references to `wforce_' follow
wannier.o: In function `wannier_mp_wannier_reader_':
wannier.f90:(.text+0xfe): undefined reference to `rdatab_'
electron_OEP.o: In function `elmin_oep_':
electron_OEP.f90:(.text+0x9507): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x951c): undefined reference to `wforce_'
electron_OEP.f90:(.text+0x9ffc): undefined reference to `rdatab_'
electron_lhf.o: In function `elmin_lhf_':
electron_lhf.f90:(.text+0x3b6e): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x3b83): undefined reference to `wforce_'
electron_lhf.f90:(.text+0x465d): undefined reference to `rdatab_'
wave_cacher.o: In function `wave_cacher_mp_eddiag_gw_':
wave_cacher.f90:(.text+0x37dc): undefined reference to `rdatab_'
chi.o: In function `xi_mp_response_reader_':
chi.f90:(.text+0x101): undefined reference to `rdatab_'
chi.f90:(.text+0x1e3): undefined reference to `rdatab_'
chi.f90:(.text+0x329): undefined reference to `rdatab_'
chi.o:chi.f90:(.text+0x436): more undefined references to `rdatab_' follow
chi.o: In function `xi_mp_calculate_xi_':
chi.f90:(.text+0x943d): undefined reference to `wforce_'
chi.f90:(.text+0xcef1): undefined reference to `wforce_'
chi.o: In function `xi_mp_set_gw_from_algo_':
chi.f90:(.text+0x13561): undefined reference to `strip_'
chi.f90:(.text+0x1356e): undefined reference to `lower_'
chi.f90:(.text+0x1357b): undefined reference to `length_'
make: *** [vasp] Error 1
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1楼 2012-02-22 01:41:32
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贺仪

铁杆木虫 (著名写手)

【答案】应助回帖

感谢参与，应助指数 +1
liliangfang(金币+1): 多谢提示 2012-02-22 15:12:57
一。网上搜
二。贴出你的makefile
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嘟啦啦嘟啦啦嘟
2楼2012-02-22 10:50:48
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emilyoyang

木虫 (正式写手)
引用回帖:
2楼: Originally posted by 贺仪 at 2012-02-22 10:50:48:
一。网上搜
二。贴出你的makefile

谢谢
我网上搜了  小木虫上也看了很多人的安装帖子
关于上面问题网上的说话有
1.http://blog.sina.com.cn/s/blog_61ae97840100p5dl.html
把编译器改成mpif77或mpif90重新编译即可 ————可是我的编译器本来就是mpif90或者mpif77
2.http://muchong.com/bbs/viewthread.php?tid=2937739&page=2
这个帖子说是改用GotoBlas2，可以解决问题————可是我安装GotoBlas2库的时候，总是安装不成功，出现如下错误：
collect2: ld returned 1 exit status
make[1]: *** [../libgoto2_barcelonap-r1.13.so] Error 1
make[1]: Leaving directory `/opt/GotoBLAS2/exports'
make: *** [shared] Error 2
GotoBLAS2安装不成功不知道什么原因？ 还请版主指点一下！
3.http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.3953
这个网帖说 Your compiler and/or MPI compiler driver script (mpif90) is incorrectly installed, and does not find the compiler library.
我在终端输入which的时候检查了 都没有问题
真不知道到底哪里出错了！！！
我的Makefile文件附件上。
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  • 附件 1 : makefile
    • 2012-02-22 12:18:22, 14.02 K
3楼2012-02-22 12:21:28
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emilyoyang

木虫 (正式写手)
引用回帖:
2楼: Originally posted by 贺仪 at 2012-02-22 10:50:48:
一。网上搜
二。贴出你的makefile

补充一下：我的系统是CentOS6.2 i7-2600K  安装的是 ifort 和 openmpi
谢谢期待您的回复
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4楼2012-02-22 12:23:40
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贺仪

铁杆木虫 (著名写手)

【答案】应助回帖

liliangfang(金币+2): 多谢指教 2012-02-22 15:13:21
引用回帖:
4楼: Originally posted by emilyoyang at 2012-02-22 12:23:40:
补充一下：我的系统是CentOS6.2 i7-2600K  安装的是 ifort 和 openmpi
谢谢期待您的回复

不知道你安装了intel的mkl没有

makefile中
# mkl.10.0
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
BLAS=-L/opt/intel/composer_xe_2011_sp1.8.273/mkl/lib/intel64  -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -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= -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread
#-----------------------------------------------------------------------

BLAS和LAPACK你没有指定吧？
对于LAPACK可以用vasp自带那句
LAPACK= ../vasp.5.lib/lapack_double.o
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5楼2012-02-22 14:27:44
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emilyoyang

木虫 (正式写手)
引用回帖:
5楼: Originally posted by 贺仪 at 2012-02-22 14:27:44:
不知道你安装了intel的mkl没有

makefile中
# mkl.10.0
# set -DRPROMU_DGEMV  -DRACCMU_DGEMV in the CPP lines
#BLAS=-L/opt/intel/mkl100/lib/em64t -lmkl -lpthread
BLAS=-L/opt/intel/composer_xe_20 ...

你所说的安装intel的mkl什么意思？ 我安装的Intel® Fortran Composer XE 2011 for Linux   Includes Intel® Fortran Compiler, Intel® Math Kernel Library
已经包含了mkl了，难道这个mkl还需要另外单独编译？
BLA不就是我makefile里面的这个吗——BLAS=-L/opt/intel/composer_xe_2011_sp1.8.273/mkl/lib/intel64  -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread 这个不对么？怎么改？
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6楼2012-02-22 14:35:27
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贺仪

铁杆木虫 (著名写手)
fzx2008(金币+1): 谢谢指教 2012-02-22 15:45:54
引用回帖:
6楼: Originally posted by emilyoyang at 2012-02-22 14:35:27:
你所说的安装intel的mkl什么意思？ 我安装的Intel® Fortran Composer XE 2011 for Linux   Includes Intel® Fortran Compiler, Intel® Math Kernel Library
已经包含了mkl了，难道这个mkl还需要 ...

挺好的
后缀换-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lguide -lpthread ，lapack用vasp自带的试试
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7楼2012-02-22 15:37:00
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量化新手

新虫 (正式写手)
同学，加油！！
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新手上路，请多关照
8楼2012-02-26 21:32:34
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