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hybren木蟲(chóng) (正式寫(xiě)手)
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[求助]
深夜求助——vasp5.2加入vtst編譯始終不成功
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我在安裝了intel的編譯器和數(shù)學(xué)庫(kù)，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(diǎn)。 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(wèn)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(bào)錯(cuò)，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(shí)候這一步能過(guò)去，我想問(wèn)如果不加這一個(gè)是否影響cneb的功能？ 問(wèn)題二：在上一步不加dynamic.O以后編譯始終會(huì)報(bào)錯(cuò)如下，請(qǐng)問(wèn)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(cuò)誤 1 [ Last edited by hybren on 2013-10-8 at 09:57 ] |
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hybren
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hybren
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