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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 » vasp5.2.12安装出现错误
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liuasia

铜虫 (小有名气)

[求助] vasp5.2.12安装出现错误 已有1人参与

各位虫友好，我安装vasp5.2.12出现了一下错误(安装了Intel ifort 2013和openmpi),Intel ifort 2013和openmpi都安装成功了，5.2.lib库文件也成功生成了,有谁知道一下的错误是怎么回事吗？:
scala.o: In function `scala_mp_ppotrf_trtri_':
scala.f90:(.text+0x179): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x198): undefined reference to `numroc_'
scala.f90:(.text+0x1be): undefined reference to `numroc_'
scala.f90:(.text+0x50c): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x545): undefined reference to `pzpotrf_'
scala.f90:(.text+0x638): undefined reference to `pztrtri_'
scala.o: In function `scala_mp_recon_.':
scala.f90:(.text+0x7c1): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x7e4): undefined reference to `numroc_'
scala.f90:(.text+0x80e): undefined reference to `numroc_'
scala.o: In function `scala_mp_pdssyex_zheevx_':
scala.f90:(.text+0x1140): undefined reference to `pzheevx_'
scala.f90:(.text+0x182e): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x1855): undefined reference to `numroc_'
scala.f90:(.text+0x1885): undefined reference to `numroc_'
scala.o: In function `scala_mp_pssyex_cheevx_':
scala.f90:(.text+0x23ce): undefined reference to `pzheevx_'
scala.f90:(.text+0x28a2): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x28c9): undefined reference to `numroc_'
scala.f90:(.text+0x28f9): undefined reference to `numroc_'
scala.f90:(.text+0x312c): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x3159): undefined reference to `numroc_'
scala.f90:(.text+0x3189): undefined reference to `numroc_'
scala.o: In function `scala_mp_pssyex_cheevx_single_':
scala.f90:(.text+0x3d84): undefined reference to `pcheevx_'
scala.f90:(.text+0x4393): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x43ba): undefined reference to `numroc_'
scala.f90:(.text+0x43ea): undefined reference to `numroc_'
scala.f90:(.text+0x4c0b): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x4c38): undefined reference to `numroc_'
scala.f90:(.text+0x4c6b): undefined reference to `numroc_'
scala.o: In function `scala_mp_distri_':
scala.f90:(.text+0x53a3): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x53c2): undefined reference to `numroc_'
scala.f90:(.text+0x53e8): undefined reference to `numroc_'
scala.o: In function `scala_mp_distri_single_':
scala.f90:(.text+0x580a): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x5822): undefined reference to `numroc_'
scala.f90:(.text+0x5841): undefined reference to `numroc_'
scala.o: In function `scala_mp_distri_single_single_':
scala.f90:(.text+0x5c73): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x5c8e): undefined reference to `numroc_'
scala.f90:(.text+0x5cb0): undefined reference to `numroc_'
scala.o: In function `scala_mp_recon_single_':
scala.f90:(.text+0x6178): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x6190): undefined reference to `numroc_'
scala.f90:(.text+0x61b3): undefined reference to `numroc_'
scala.o: In function `scala_mp_recon_single_single_':
scala.f90:(.text+0x6748): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x6760): undefined reference to `numroc_'
scala.f90:(.text+0x6783): undefined reference to `numroc_'
scala.o: In function `scala_mp_procmap_':
scala.f90:(.text+0x6d43): undefined reference to `blacs_pinfo_'
scala.f90:(.text+0x6d5b): undefined reference to `blacs_get_'
scala.f90:(.text+0x6d98): undefined reference to `blacs_gridinit_'
scala.f90:(.text+0x6dd8): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x6df1): undefined reference to `blacs_pnum_'
scala.f90:(.text+0x72ee): undefined reference to `blacs_gridexit_'
scala.f90:(.text+0x7306): undefined reference to `blacs_get_'
scala.f90:(.text+0x732a): undefined reference to `blacs_gridmap_'
scala.f90:(.text+0x73cc): undefined reference to `blacs_gridexit_'
scala.o: In function `scala_mp_bg_change_diagonale_':
scala.f90:(.text+0x7404): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x7424): undefined reference to `numroc_'
scala.f90:(.text+0x743f): undefined reference to `numroc_'
scala.o: In function `scala_mp_bg_pdssyex_zheevx_':
scala.f90:(.text+0x7b2d): undefined reference to `pzheevx_'
scala.o: In function `scala_mp_bg_ppotrf_trtri_':
scala.f90:(.text+0x822a): undefined reference to `pzpotrf_'
scala.f90:(.text+0x824d): undefined reference to `pztrtri_'
scala.o: In function `scala_mp_distri_slice_':
scala.f90:(.text+0x82be): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x82dd): undefined reference to `numroc_'
scala.f90:(.text+0x8300): undefined reference to `numroc_'
scala.o: In function `orth1_distri_':
scala.f90:(.text+0x883a): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x8861): undefined reference to `numroc_'
scala.f90:(.text+0x888e): undefined reference to `numroc_'
scala.o: In function `orth1_distri_davidson_':
scala.f90:(.text+0x8f7d): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x8fa4): undefined reference to `numroc_'
scala.f90:(.text+0x8fd1): undefined reference to `numroc_'
scala.o: In function `orth1_distri_davmat_':
scala.f90:(.text+0x96c5): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x96ec): undefined reference to `numroc_'
scala.f90:(.text+0x9719): undefined reference to `numroc_'
scala.o: In function `scala_mp_recon_slice_.':
scala.f90:(.text+0x9f05): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x9f28): undefined reference to `numroc_'
scala.f90:(.text+0x9f4f): undefined reference to `numroc_'
scala.o: In function `scala_mp_procmap_..0':
scala.f90:(.text+0xa442): undefined reference to `blacs_pinfo_'
scala.f90:(.text+0xa45a): undefined reference to `blacs_get_'
scala.f90:(.text+0xa49a): undefined reference to `blacs_gridinit_'
scala.f90:(.text+0xa4da): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0xa4f6): undefined reference to `blacs_pnum_'
scala.f90:(.text+0xa5a1): undefined reference to `blacs_gridexit_'
scala.f90:(.text+0xa5b9): undefined reference to `blacs_get_'
scala.f90:(.text+0xa5dd): undefined reference to `blacs_gridmap_'
scala.f90:(.text+0xa89a): undefined reference to `blacs_gridexit_'
scala.o: In function `scala_mp_bg_init_scala_':
scala.f90:(.text+0xaa61): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0xaa94): undefined reference to `numroc_'
scala.f90:(.text+0xaab6): undefined reference to `numroc_'
scala.f90:(.text+0xaaf8): undefined reference to `numroc_'
scala.f90:(.text+0xab26): undefined reference to `numroc_'
scala.f90:(.text+0xab6c): undefined reference to `descinit_'
scala.f90:(.text+0xabef): undefined reference to `descinit_'
scala.f90:(.text+0xac6e): undefined reference to `descinit_'
scala.f90:(.text+0xad66): undefined reference to `numroc_'
scala.f90:(.text+0xad87): undefined reference to `numroc_'
scala.f90:(.text+0xadbd): undefined reference to `iceil_'
scala.o: In function `scala_mp_init_scala_.':
scala.f90:(.text+0xb164): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0xb181): undefined reference to `numroc_'
scala.f90:(.text+0xb1a3): undefined reference to `numroc_'
scala.f90:(.text+0xb1ec): undefined reference to `descinit_'
scala.f90:(.text+0xb235): undefined reference to `descinit_'
scala.f90:(.text+0xb351): undefined reference to `numroc_'
scala.f90:(.text+0xb374): undefined reference to `numroc_'
scala.f90:(.text+0xb3aa): undefined reference to `iceil_'
david_inner.o: In function `david_inner_mp_eddav_inner_':
david_inner.f90:(.text+0x6128): undefined reference to `dlasrt2_'
bse.o: In function `bse_mp_calculate_bse_':
bse.f90:(.text+0x5805): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0x582b): undefined reference to `numroc_'
bse.f90:(.text+0x5863): undefined reference to `numroc_'
bse.f90:(.text+0x599b): undefined reference to `pcgemm_'
bse.f90:(.text+0x5a38): undefined reference to `pcgemm_'
bse.f90:(.text+0x6e94): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0x6eba): undefined reference to `numroc_'
bse.f90:(.text+0x6ef2): undefined reference to `numroc_'
bse.f90:(.text+0x702a): undefined reference to `pcgemm_'
bse.f90:(.text+0x90e0): undefined reference to `pcgemm_'
bse.f90:(.text+0x917d): undefined reference to `pcgemm_'
bse.f90:(.text+0x931b): undefined reference to `pcgemm_'
bse.f90:(.text+0xb6fd): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0xb723): undefined reference to `numroc_'
bse.f90:(.text+0xb757): undefined reference to `numroc_'
bse.o: In function `bse_mp_twoelectron4o_store_scala_..0':
bse.f90:(.text+0xcff3): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0xd00a): undefined reference to `numroc_'
bse.f90:(.text+0xd02f): undefined reference to `numroc_'
bse.o: In function `bse_mp_twoelectron4o_store_scala_..1':
bse.f90:(.text+0x10773): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0x1078a): undefined reference to `numroc_'
bse.f90:(.text+0x107af): undefined reference to `numroc_'
bse.o: In function `bse_mp_calculate_bse_oszi_scala_.':
bse.f90:(.text+0x16c68): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0x16c91): undefined reference to `numroc_'
bse.f90:(.text+0x16cc3): undefined reference to `numroc_'
bse.o: In function `bse_mp_twoelectron4o_store_scala_':
bse.f90:(.text+0x1a007): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0x1a025): undefined reference to `numroc_'
bse.f90:(.text+0x1a04a): undefined reference to `numroc_'
bse.o: In function `bse_mp_tda_bse_sca_':
bse.f90:(.text+0x1e9d2): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0x1ea01): undefined reference to `numroc_'
bse.f90:(.text+0x1ea27): undefined reference to `numroc_'
bse.f90:(.text+0x1eb57): undefined reference to `pcgemm_'
bse.f90:(.text+0x1ebef): undefined reference to `pcgemm_'
bse.f90:(.text+0x1f35e): undefined reference to `pcgemm_'
bse.f90:(.text+0x1f3f6): undefined reference to `pcgemm_'
bse.o: In function `bse_mp_tda_bse_eigenvectors_sca_':
bse.f90:(.text+0x1f585): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0x1f5b4): undefined reference to `numroc_'
bse.f90:(.text+0x1f5da): undefined reference to `numroc_'
bse.f90:(.text+0x1f704): undefined reference to `pcgemm_'
bse.f90:(.text+0x2004c): undefined reference to `pcgemm_'
bse.o: In function `bse_mp_tda_bse_eigenvectors_full_sca_':
bse.f90:(.text+0x20375): undefined reference to `blacs_gridinfo_'
bse.f90:(.text+0x203a4): undefined reference to `numroc_'
bse.f90:(.text+0x203d0): undefined reference to `numroc_'
bse.f90:(.text+0x2058d): undefined reference to `pcgemm_'
bse.f90:(.text+0x219bc): undefined reference to `pcgemm_'
bse.f90:(.text+0x21a63): undefined reference to `pcgemm_'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_free'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `__mth_i_zcddiv'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `__mth_i_kcmp'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_penter'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `omp_get_thread_num'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `omp_get_num_threads'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_lcpu2'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `omp_get_num_procs'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_scheds_static_init'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_ncpus'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_pexit'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_p'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_orders_init'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_orders_beg'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_malloc'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_scheds'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_ncpus2'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `omp_get_nested'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_scheds_dyn_init'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `omp_in_parallel'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_orders_chunk'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_orders_endx'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_v'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `omp_get_max_threads'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_penter_set'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_lcpu'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `omp_set_nested'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_orders_begx'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `__mth_i_cdiv'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `__mth_i_kmul'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `pgf90_compiled'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `__c_bzero'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `__mth_i_cdabs'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_barrier2'
/opt/intel/composer_xe_2013.2.146/mkl/lib/ia32/libmkl_pgi_thread.so: undefined reference to `_mp_orders_end'
make: *** [vasp] Error 1
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1楼 2015-05-28 16:23:28
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未岸亡灵

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【答案】应助回帖

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感谢参与，应助指数 +1
ljw4010: 金币+2, 谢谢指导解答！ 2015-05-29 21:51:50
目测是数学库的问题，详细检查数学库的路径的问题。
http://muchong.com/html/201206/4601283.html
给个编译成功的范例
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2楼2015-05-28 20:17:40
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