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[求助] vasp 5.2 install 有errors和makefile 和 ifort mpich 运行情况

安装错误:  没有输入法, 很少汉字.
I want to install vasp.5.2 with fftw-3,3,3 mpich2 ifort mkl , but there are many errors while compiling.
when I input "which ifort",  --"/opt/intel/composer_xe_2013.1.117/bin/intel64/ifort"
when I input "which mpd" --"/opt/intel/composer_xe_2013.1.117/mpirt/bin/intel64/mpd"
when I input "which mpirun/icc"--/usr/MPICH-install/bin/mpirun/icc

The errors are;
......lapack_double.f:(.text+0x43ae3): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x43d33): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x43dca): undefined reference to `dsymm_'
lapack_double.f:(.text+0x43e6a): undefined reference to `dsyr2k_'
lapack_double.f:(.text+0x43f01): undefined reference to `dsymm_'
lapack_double.f:(.text+0x43fe0): undefined reference to `dtrsm_'
../vasp.5.lib/lapack_double.o: In function `dsygs2_':
lapack_double.f:(.text+0x444f1): undefined reference to `dtrmv_'
lapack_double.f:(.text+0x44535): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4456e): undefined reference to `dsyr2_'
lapack_double.f:(.text+0x44596): undefined reference to `daxpy_'
lapack_double.f:(.text+0x445b4): undefined reference to `dscal_'
lapack_double.f:(.text+0x446e2): undefined reference to `dtrmv_'
lapack_double.f:(.text+0x4472d): undefined reference to `daxpy_'
lapack_double.f:(.text+0x44768): undefined reference to `dsyr2_'
lapack_double.f:(.text+0x44795): undefined reference to `daxpy_'
lapack_double.f:(.text+0x447b1): undefined reference to `dscal_'
lapack_double.f:(.text+0x448f4): undefined reference to `dscal_'
lapack_double.f:(.text+0x44950): undefined reference to `daxpy_'
lapack_double.f:(.text+0x44991): undefined reference to `dsyr2_'
lapack_double.f:(.text+0x449c7): undefined reference to `daxpy_'
lapack_double.f:(.text+0x44a2e): undefined reference to `dtrsv_'
lapack_double.f:(.text+0x44b44): undefined reference to `dscal_'
lapack_double.f:(.text+0x44b93): undefined reference to `daxpy_'
lapack_double.f:(.text+0x44bdb): undefined reference to `dsyr2_'
lapack_double.f:(.text+0x44c0e): undefined reference to `daxpy_'
lapack_double.f:(.text+0x44c7a): undefined reference to `dtrsv_'
../vasp.5.lib/lapack_double.o: In function `dtrtri_':
lapack_double.f:(.text+0x45329): undefined reference to `dtrmm_'
lapack_double.f:(.text+0x45398): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x45553): undefined reference to `dtrmm_'
lapack_double.f:(.text+0x45603): undefined reference to `dtrsm_'
../vasp.5.lib/lapack_double.o: In function `dtrti2_':
lapack_double.f:(.text+0x45cc3): undefined reference to `dtrmv_'
lapack_double.f:(.text+0x45ce5): undefined reference to `dscal_'
lapack_double.f:(.text+0x45de6): undefined reference to `dtrmv_'
lapack_double.f:(.text+0x45e0e): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `dggbak_':
lapack_double.f:(.text+0x48989): undefined reference to `dscal_'
lapack_double.f:(.text+0x48a21): undefined reference to `dscal_'
lapack_double.f:(.text+0x48baa): undefined reference to `dswap_'
lapack_double.f:(.text+0x48c38): undefined reference to `dswap_'
lapack_double.f:(.text+0x48cc4): undefined reference to `dswap_'
lapack_double.f:(.text+0x48d38): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dgghrd_':
lapack_double.f:(.text+0x499cc): undefined reference to `drot_'
lapack_double.f:(.text+0x49a2e): undefined reference to `drot_'
lapack_double.f:(.text+0x49a85): undefined reference to `drot_'
lapack_double.f:(.text+0x49b37): undefined reference to `drot_'
lapack_double.f:(.text+0x49b83): undefined reference to `drot_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x49bda): more undefined references to `drot_' follow
../vasp.5.lib/lapack_double.o: In function `dggbal_':
lapack_double.f:(.text+0x4c01b): undefined reference to `ddot_'
lapack_double.f:(.text+0x4c051): undefined reference to `ddot_'
lapack_double.f:(.text+0x4c347): undefined reference to `dscal_'
lapack_double.f:(.text+0x4c36f): undefined reference to `dscal_'
lapack_double.f:(.text+0x4c3ac): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4c3e6): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4ca4d): undefined reference to `ddot_'
lapack_double.f:(.text+0x4ca88): undefined reference to `ddot_'
lapack_double.f:(.text+0x4cb97): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4cbe1): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4cd86): undefined reference to `idamax_'
lapack_double.f:(.text+0x4cdf4): undefined reference to `idamax_'
lapack_double.f:(.text+0x4cebc): undefined reference to `idamax_'
lapack_double.f:(.text+0x4ceff): undefined reference to `idamax_'
lapack_double.f:(.text+0x4d0a0): undefined reference to `dscal_'
lapack_double.f:(.text+0x4d0da): undefined reference to `dscal_'
lapack_double.f:(.text+0x4d15d): undefined reference to `dscal_'
lapack_double.f:(.text+0x4d172): undefined reference to `dscal_'
lapack_double.f:(.text+0x4d2ee): undefined reference to `dswap_'
lapack_double.f:(.text+0x4d343): undefined reference to `dswap_'
lapack_double.f:(.text+0x4d39b): undefined reference to `dswap_'
lapack_double.f:(.text+0x4d3d0): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dgeqr2_':
lapack_double.f:(.text+0x4dee7): undefined reference to `dgemv_'
lapack_double.f:(.text+0x4df38): undefined reference to `dger_'
lapack_double.f:(.text+0x4df9f): undefined reference to `dgemv_'
lapack_double.f:(.text+0x4dff1): undefined reference to `dger_'
../vasp.5.lib/lapack_double.o: In function `dhgeqz_':
lapack_double.f:(.text+0x4faec): undefined reference to `drot_'
lapack_double.f:(.text+0x4fb78): undefined reference to `drot_'
lapack_double.f:(.text+0x50259): undefined reference to `drot_'
lapack_double.f:(.text+0x534ae): undefined reference to `drot_'
lapack_double.f:(.text+0x5354c): undefined reference to `drot_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x535e2): more undefined references to `drot_' follow
../vasp.5.lib/lapack_double.o: In function `dtgevc_':
lapack_double.f:(.text+0x5bb1c): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o: In function `dgetrf_':
lapack_double.f:(.text+0x63560): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x63653): undefined reference to `dgemm_'
../vasp.5.lib/lapack_double.o: In function `dgetf2_':
lapack_double.f:(.text+0x638a7): undefined reference to `idamax_'
lapack_double.f:(.text+0x638fd): undefined reference to `dswap_'
lapack_double.f:(.text+0x63945): undefined reference to `dscal_'
lapack_double.f:(.text+0x639b9): undefined reference to `dger_'
../vasp.5.lib/lapack_double.o: In function `dgetrs_':
lapack_double.f:(.text+0x646c8): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x64731): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x647b0): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x64817): undefined reference to `dtrsm_'
../vasp.5.lib/lapack_double.o: In function `zheevx_':
lapack_double.f:(.text+0x65c9b): undefined reference to `zdscal_'
lapack_double.f:(.text+0x65d35): undefined reference to `zdscal_'
lapack_double.f:(.text+0x65f0b): undefined reference to `dcopy_'
lapack_double.f:(.text+0x65f70): undefined reference to `dcopy_'
lapack_double.f:(.text+0x664ac): undefined reference to `zswap_'
lapack_double.f:(.text+0x665e7): undefined reference to `dcopy_'
lapack_double.f:(.text+0x66810): undefined reference to `dscal_'
lapack_double.f:(.text+0x67a17): undefined reference to `dcopy_'
lapack_double.f:(.text+0x67a4b): undefined reference to `dcopy_'
lapack_double.f:(.text+0x67a7f): undefined reference to `dcopy_'
lapack_double.f:(.text+0x67b58): undefined reference to `dasum_'
lapack_double.f:(.text+0x67bbc): undefined reference to `dscal_'
lapack_double.f:(.text+0x6800b): undefined reference to `idamax_'
lapack_double.f:(.text+0x68071): undefined reference to `dnrm2_'
lapack_double.f:(.text+0x6809d): undefined reference to `idamax_'
lapack_double.f:(.text+0x680e2): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `zunmqr_':
lapack_double.f:(.text+0x6ac52): undefined reference to `zgemv_'
lapack_double.f:(.text+0x6acd7): undefined reference to `zgerc_'
lapack_double.f:(.text+0x6ad4f): undefined reference to `zgemv_'
lapack_double.f:(.text+0x6add4): undefined reference to `zgerc_'
../vasp.5.lib/lapack_double.o: In function `zunmql_':
lapack_double.f:(.text+0x6c334): undefined reference to `zgemv_'
lapack_double.f:(.text+0x6c3b6): undefined reference to `zgerc_'
lapack_double.f:(.text+0x6c41d): undefined reference to `zgemv_'
lapack_double.f:(.text+0x6c49f): undefined reference to `zgerc_'
../vasp.5.lib/lapack_double.o: In function `zgetrf_':
lapack_double.f:(.text+0x6d640): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x6d73d): undefined reference to `zgemm_'
../vasp.5.lib/lapack_double.o: In function `zgetf2_':
lapack_double.f:(.text+0x6d98f): undefined reference to `izamax_'
lapack_double.f:(.text+0x6d9ec): undefined reference to `zswap_'
lapack_double.f:(.text+0x6da98): undefined reference to `zscal_'
lapack_double.f:(.text+0x6db0b): undefined reference to `zgeru_'
../vasp.5.lib/lapack_double.o: In function `zgetri_':
lapack_double.f:(.text+0x6e2bb): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x6e32e): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x6e595): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x6e653): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x6ea65): undefined reference to `zgemv_'
lapack_double.f:(.text+0x6eeda): undefined reference to `zgemm_'
lapack_double.f:(.text+0x6ef76): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x6f069): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zgetrs_':
lapack_double.f:(.text+0x6f85d): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x6f8ce): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x6f94b): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x6f9b8): undefined reference to `ztrsm_'
../vasp.5.lib/lapack_double.o: In function `zggbak_':
lapack_double.f:(.text+0x72144): undefined reference to `zdscal_'
lapack_double.f:(.text+0x721ef): undefined reference to `zdscal_'
lapack_double.f:(.text+0x72380): undefined reference to `zswap_'
lapack_double.f:(.text+0x72416): undefined reference to `zswap_'
lapack_double.f:(.text+0x724a8): undefined reference to `zswap_'
lapack_double.f:(.text+0x72523): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zggbal_':
lapack_double.f:(.text+0x75fd5): undefined reference to `ddot_'
lapack_double.f:(.text+0x7600b): undefined reference to `ddot_'
lapack_double.f:(.text+0x76317): undefined reference to `dscal_'
lapack_double.f:(.text+0x7633f): undefined reference to `dscal_'
lapack_double.f:(.text+0x7637d): undefined reference to `daxpy_'
lapack_double.f:(.text+0x763b8): undefined reference to `daxpy_'
lapack_double.f:(.text+0x76aea): undefined reference to `ddot_'
lapack_double.f:(.text+0x76b26): undefined reference to `ddot_'
lapack_double.f:(.text+0x76c36): undefined reference to `daxpy_'
lapack_double.f:(.text+0x76c81): undefined reference to `daxpy_'
lapack_double.f:(.text+0x76e21): undefined reference to `izamax_'
lapack_double.f:(.text+0x76e9d): undefined reference to `izamax_'
lapack_double.f:(.text+0x76fac): undefined reference to `izamax_'
lapack_double.f:(.text+0x76fff): undefined reference to `izamax_'
lapack_double.f:(.text+0x771ac): undefined reference to `zdscal_'
lapack_double.f:(.text+0x771ed): undefined reference to `zdscal_'
lapack_double.f:(.text+0x77274): undefined reference to `zdscal_'
lapack_double.f:(.text+0x77289): undefined reference to `zdscal_'
lapack_double.f:(.text+0x77592): undefined reference to `zswap_'
lapack_double.f:(.text+0x775e8): undefined reference to `zswap_'
lapack_double.f:(.text+0x77646): undefined reference to `zswap_'
lapack_double.f:(.text+0x77676): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zhgeqz_':
lapack_double.f:(.text+0x781b5): undefined reference to `zscal_'
lapack_double.f:(.text+0x781fb): undefined reference to `zscal_'
lapack_double.f:(.text+0x78452): undefined reference to `zscal_'
lapack_double.f:(.text+0x78498): undefined reference to `zscal_'
lapack_double.f:(.text+0x78cfe): undefined reference to `zscal_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x78d42): more undefined references to `zscal_' follow
../vasp.5.lib/lapack_double.o: In function `ztgevc_':
lapack_double.f:(.text+0x7dd2d): undefined reference to `zgemv_'
lapack_double.f:(.text+0x7f391): undefined reference to `zgemv_'
../vasp.5.lib/lapack_double.o: In function `dbdsqr_':
lapack_double.f:(.text+0x85349): undefined reference to `drot_'
lapack_double.f:(.text+0x853a2): undefined reference to `drot_'
lapack_double.f:(.text+0x853f1): undefined reference to `drot_'
lapack_double.f:(.text+0x8593e): undefined reference to `dcopy_'
lapack_double.f:(.text+0x85973): undefined reference to `dcopy_'
lapack_double.f:(.text+0x87a6d): undefined reference to `dscal_'
lapack_double.f:(.text+0x87ddd): undefined reference to `dswap_'
lapack_double.f:(.text+0x87e27): undefined reference to `dswap_'
lapack_double.f:(.text+0x87e66): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dlasq1_':
lapack_double.f:(.text+0x8f5e9): undefined reference to `dcopy_'
lapack_double.f:(.text+0x8f613): undefined reference to `dcopy_'
../vasp.5.lib/lapack_double.o: In function `dgebrd_':
lapack_double.f:(.text+0x900db): undefined reference to `dgemv_'
lapack_double.f:(.text+0x90160): undefined reference to `dgemv_'
lapack_double.f:(.text+0x9029a): undefined reference to `dgemv_'
lapack_double.f:(.text+0x9031b): undefined reference to `dgemv_'
lapack_double.f:(.text+0x9039c): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x9042c): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dgebrd_':
lapack_double.f:(.text+0x9050e): undefined reference to `dscal_'
lapack_double.f:(.text+0x9057f): undefined reference to `dgemv_'
lapack_double.f:(.text+0x9060c): undefined reference to `dgemv_'
lapack_double.f:(.text+0x90736): undefined reference to `dgemv_'
lapack_double.f:(.text+0x907bf): undefined reference to `dgemv_'
lapack_double.f:(.text+0x90838): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x908c9): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dgebrd_':
lapack_double.f:(.text+0x909a8): undefined reference to `dscal_'
lapack_double.f:(.text+0x90aac): undefined reference to `dgemv_'
lapack_double.f:(.text+0x90b2c): undefined reference to `dgemv_'
lapack_double.f:(.text+0x90c55): undefined reference to `dgemv_'
lapack_double.f:(.text+0x90cdf): undefined reference to `dgemv_'
lapack_double.f:(.text+0x90d68): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x90df4): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dgebrd_':
lapack_double.f:(.text+0x90ed9): undefined reference to `dscal_'
lapack_double.f:(.text+0x90f54): undefined reference to `dgemv_'
lapack_double.f:(.text+0x90fc9): undefined reference to `dgemv_'
lapack_double.f:(.text+0x910f6): undefined reference to `dgemv_'
lapack_double.f:(.text+0x91177): undefined reference to `dgemv_'
lapack_double.f:(.text+0x911fa): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x9127a): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dgebrd_':
lapack_double.f:(.text+0x91354): undefined reference to `dscal_'
lapack_double.f:(.text+0x9147c): undefined reference to `dgemm_'
lapack_double.f:(.text+0x91577): undefined reference to `dgemm_'
../vasp.5.lib/lapack_double.o: In function `dlarfg_':
lapack_double.f:(.text+0x91a5e): undefined reference to `dnrm2_'
lapack_double.f:(.text+0x91b82): undefined reference to `dscal_'
lapack_double.f:(.text+0x91bce): undefined reference to `dnrm2_'
lapack_double.f:(.text+0x91c89): undefined reference to `dscal_'
lapack_double.f:(.text+0x91d57): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `dgebd2_':
lapack_double.f:(.text+0x92094): undefined reference to `dgemv_'
lapack_double.f:(.text+0x9210d): undefined reference to `dger_'
lapack_double.f:(.text+0x9218f): undefined reference to `dgemv_'
lapack_double.f:(.text+0x92209): undefined reference to `dger_'
lapack_double.f:(.text+0x923c2): undefined reference to `dgemv_'
lapack_double.f:(.text+0x92426): undefined reference to `dger_'
lapack_double.f:(.text+0x9249f): undefined reference to `dgemv_'
lapack_double.f:(.text+0x92505): undefined reference to `dger_'
lapack_double.f:(.text+0x9276b): undefined reference to `dgemv_'
lapack_double.f:(.text+0x927d1): undefined reference to `dger_'
lapack_double.f:(.text+0x92848): undefined reference to `dgemv_'
lapack_double.f:(.text+0x928b1): undefined reference to `dger_'
lapack_double.f:(.text+0x92a3d): undefined reference to `dgemv_'
lapack_double.f:(.text+0x92a9f): undefined reference to `dger_'
lapack_double.f:(.text+0x92b11): undefined reference to `dgemv_'
lapack_double.f:(.text+0x92b73): undefined reference to `dger_'
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x92f84): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93020): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93142): undefined reference to `dgemv_'
lapack_double.f:(.text+0x931c5): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93241): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x932e4): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x933c0): undefined reference to `dscal_'
lapack_double.f:(.text+0x93436): undefined reference to `dgemv_'
lapack_double.f:(.text+0x934c6): undefined reference to `dgemv_'
lapack_double.f:(.text+0x935d3): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93659): undefined reference to `dgemv_'
lapack_double.f:(.text+0x936d1): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x93757): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x9382b): undefined reference to `dscal_'
lapack_double.f:(.text+0x93971): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93a05): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93b21): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93bbc): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93c31): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x93cb9): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x93d7c): undefined reference to `dscal_'
lapack_double.f:(.text+0x93e02): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93e6f): undefined reference to `dgemv_'
lapack_double.f:(.text+0x93f8d): undefined reference to `dgemv_'
lapack_double.f:(.text+0x9400b): undefined reference to `dgemv_'
lapack_double.f:(.text+0x94090): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x9410d): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x941eb): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `dorg2r_':
lapack_double.f:(.text+0x96c46): undefined reference to `dgemv_'
lapack_double.f:(.text+0x96ca8): undefined reference to `dger_'
lapack_double.f:(.text+0x96d15): undefined reference to `dgemv_'
lapack_double.f:(.text+0x96d78): undefined reference to `dger_'
lapack_double.f:(.text+0x96dd6): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `dorgl2_':
lapack_double.f:(.text+0x97ef9): undefined reference to `dgemv_'
lapack_double.f:(.text+0x97f58): undefined reference to `dger_'
lapack_double.f:(.text+0x97fc7): undefined reference to `dgemv_'
lapack_double.f:(.text+0x98029): undefined reference to `dger_'
lapack_double.f:(.text+0x98083): undefined reference to `dscal_'
make: *** [vasp] Error 1
rSample Text

the makefile is :
.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=ifc
# 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 -l/opt/intel/mkl/include/fftw

#-----------------------------------------------------------------------
# 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/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

# 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/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=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 \
   -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=/opt/intel/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a
#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=/opt/intel/mkl/lib/intel64/libmkl_scalapack_lp64.a

#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------

LIB    = -L../vasp.5.lib -ldmy  \
   ../vasp.5.lib/linpack_double.o $(LAPACK) \
   $(SCA) $(BLAS)
# -L/opt/intel/mkl/lib/intel64 -lmkl_intel_thread -lmkl_core -lmkl_intel_ilp64 -lguide
# 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
FFT3D = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o  /opt/intel/mkl/interfaces/fftw3xf/libfftw3xf_intel.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)

Sample Text

[ Last edited by 无所谓109 on 2013-1-12 at 01:53 ]

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