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ÎÒÔÚ°²×°ÁËintelµÄ±àÒëÆ÷ºÍÊýѧ¿â£¬mpi2chµÄµçÄÔÉÏvasp5.2Äܹ»±àÒë°²×°³É¹¦£¬µ«ÊǼÓÈëvtstcodeÒÔºó±àÒëʼÖÕ²»³É¹¦£¬Íû¸ßÈËÖ¸µã¡£ °´ÕÕÍøÕ¾×ö·¨ÈçÏ£º ÕÒµ½ 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) -------------------------------------------------------------------------------- È»ºóÐÞ¸Ämakefile 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 ÎÊÌâÒ»£ºÔÚvtstµÄÍøÕ¾¸øµÄÊʺÏ5.3ÒÔÏÂÓõÄcode°æ±¾Îªvtstcode_v2.04b.tar.gz£¬ÆäÖаüº¬ÓÐdynamic.F£¬¿ÉÊÇÔÚmakefileÖмÓÈëdynamic.OÒԺ󣬲¢ÐбàÒëdynamic.F¾Í±¨´í£¬Èç¹û°´ÕÕÍøÉϺܶà½Ì³ÌÖиø³öÔÚmakefileÖв»¼ÓÈëdynamic.OÔÚ±àÒëµÄʱºòÕâÒ»²½ÄܹýÈ¥£¬ÎÒÏëÎÊÈç¹û²»¼ÓÕâÒ»¸öÊÇ·ñÓ°ÏìcnebµÄ¹¦ÄÜ£¿ ÎÊÌâ¶þ£ºÔÚÉÏÒ»²½²»¼Ódynamic.OÒÔºó±àÒëʼÖջᱨ´íÈçÏ£¬ÇëÎʸ÷λÅóÓѸÃÈçºÎ½â¾ö£¿ 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(1IR_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(1IR_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(1IR_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(1IR_LEN)//'HILLSPOT',STATUS='UNKNOWN',POSITION='APPEND') ------------------------------------------^ compilation aborted for dynconstr.f90 (code 1) make: *** [dynconstr.o] ´íÎó 1 [ Last edited by hybren on 2013-10-8 at 09:57 ]

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