[求助] 深夜求助——vasp5.2加入vtst編譯始終不成功

我在安裝了intel的編譯器和數(shù)學庫，mpi2ch的電腦上vasp5.2能夠編譯安裝成功，但是加入vtstcode以后編譯始終不成功，望高人指點。
按照網(wǎng)站做法如下：
找到 main.F
Find and replace:
   CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
         LATT_CUR%A,LATT_CUR%B,IO%IU6)
with
   CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
      TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
--------------------------------------------------------------------------------
然后修改makefile
Almost the same Makefile as the step 3 "Compile VASP parallel general-k verision  by openmpi", except to add between
   steep.o and chain.o
with
   dimer.o  dynmat.o  neb.o  lanczos.o  instanton.o  sd.o  cg.o  qm.o  lbfgs.o  bfgs.o  fire.o opt.o
問題一：在vtst的網(wǎng)站給的適合5.3以下用的code版本為vtstcode_v2.04b.tar.gz，其中包含有dynamic.F，可是在makefile中加入dynamic.O以后，并行編譯dynamic.F就報錯，如果按照網(wǎng)上很多教程中給出在makefile中不加入dynamic.O在編譯的時候這一步能過去，我想問如果不加這一個是否影響cneb的功能？
問題二：在上一步不加dynamic.O以后編譯始終會報錯如下，請問各位朋友該如何解決？
mpif90 -FR -O2 -c dynconstr.f90
dynconstr.f90(181): error #6404: This name does not have a type, and must have an explicit type. [DIR_APP]
            OPEN(UNIT=g_io%STRUCTINPUT,FILE=DIR_APP(1

IR_LEN)//'HILLSPOT',STATUS='REPLACE')
------------------------------------------------^
dynconstr.f90(181): error #6514: A substring must be of type CHARACTER. [DIR_APP]
OPEN(UNIT=g_io%STRUCTINPUT,FILE=DIR_APP(1

IR_LEN)//'HILLSPOT',STATUS='REPLACE')
------------------------------------------------^
dynconstr.f90(181): error #6404: This name does not have a type, and must have an explicit type. [DIR_LEN]
OPEN(UNIT=g_io%STRUCTINPUT,FILE=DIR_APP(1

IR_LEN)//'HILLSPOT',STATUS='REPLACE')
----------------------------------------------------------^
dynconstr.f90(104): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
               write(IO%IU6,FMT='(3X,A22,X,F10.8)') '    ANDERSEN_PROB = ',ANDERSEN_PROB
-----------------------------------------------^
dynconstr.f90(116): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
               write(g_io%REPORT,FMT='(3X,A22,X,F10.8)') '    ANDERSEN_PROB = ',ANDERSEN_PROB
----------------------------------------------------^
dynconstr.f90(1489): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
         write(IO%IU6,FMT='(3X,A22,X,F10.8)') '          HILLS_H = ',  high
-----------------------------------------^
dynconstr.f90(1490): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
         write(IO%IU6,FMT='(3X,A22,X,F10.8)') '          HILLS_W = ' , width
-----------------------------------------^
dynconstr.f90(1492): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
         write(IO%IU6,FMT='(3X,A22,X,F10.8)') '    HILLS_STRIDE = ',  hills%stride
-----------------------------------------^
dynconstr.f90(1497): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
         write(g_io%REPORT,FMT='(3X,A22,X,F10.8)') '          HILLS_H = ',  high
----------------------------------------------^
dynconstr.f90(1498): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
         write(g_io%REPORT,FMT='(3X,A22,X,F10.8)') '          HILLS_W = ' , width
----------------------------------------------^
dynconstr.f90(1500): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
         write(g_io%REPORT,FMT='(3X,A22,X,F10.8)') '    HILLS_STRIDE = ',  hills%stride
----------------------------------------------^
dynconstr.f90(1507): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
            write(IO%IU6,FMT='(3X,A22,X,F10.8)') 'HILLS_ANDERSEN_PROB = ',  hills%andersen_prob
-------------------------------------------^
dynconstr.f90(1537): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
            write(g_io%REPORT,FMT='(3X,A22,X,F10.8)') 'HILLS_ANDERSEN_PROB = ',  hills%andersen_prob
------------------------------------------------^
dynconstr.f90(2177): error #6514: A substring must be of type CHARACTER. [DIR_APP]
      OPEN(UNIT=g_io%STRUCTINPUT,FILE=DIR_APP(1

IR_LEN)//'HILLSPOT',STATUS='UNKNOWN',POSITION='APPEND')
------------------------------------------^
compilation aborted for dynconstr.f90 (code 1)
make: *** [dynconstr.o] 錯誤 1

[ Last edited by hybren on 2013-10-8 at 09:57 ]

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1樓 2013-10-08 00:12:36

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hybren

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沒人知道嗎？ perl mkbdrpro.pl bdr_changes 也執(zhí)行了

贊一下

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2樓2013-10-08 09:59:23

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hybren

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好像答案在這里http://theory.cm.utexas.edu/forum/viewtopic.php?f=2&t=964

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3樓2013-10-08 11:09:44

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