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gaarakingBMY銅蟲 (初入文壇)
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[求助]
vasp編譯 已有2人參與
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系統(tǒng)：CentOS6.5 編譯器：ifort2011.6.233 并行環(huán)境： openmpi1.4.4 vasp版本 ：vasp5.2.11 fftw庫：3.3.4 我的問題是： 1. 我需要安裝mkl數(shù)學庫么？但是 我查了下 mkl 顯示如附圖，不知ifort是否自帶了mkl數(shù)據(jù)庫？ 2.編譯vasPlib時 出下如下問題 不知是為何？ 附上我的 makefile： .SUFFIXES: .inc .f .F #----------------------------------------------------------------------- # Makefile for Portland Group F90/HPF compiler # the makefile was tested only under Linux on Intel platforms # however it might work on other platforms as well # # this release of vasp.4.lib contains lapack v2.0 # this can be compiled with pgf90 compiler if the option -O1 is used # # Mind: one user reported that he had to copy preclib.F diolib.F # dlexlib.F and drdatab.F to the directory vasp.4.4, compile the files # there and link them directly into vasp # for no obvious reason these files could not be linked from the library # #----------------------------------------------------------------------- # C-preprocessor CPP = gcc -E -P -C $*.F >$*.f FC=ifort CFLAGS = -O FFLAGS = -O0 -FI FREE = -FR DOBJ = preclib.o timing_.o derrf_.o dclock_.o diolib.o dlexlib.o drdatab.o #----------------------------------------------------------------------- # general rules #----------------------------------------------------------------------- libdmy.a: $(DOBJ) lapack_double.o linpack_double.o lapack_atlas.o -rm libdmy.a ar vq libdmy.a $(DOBJ) # files which do not require autodouble lapack_min.o: lapack_min.f $(FC) $(FFLAGS) $(NOFREE) -c lapack_min.f lapack_double.o: lapack_double.f $(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f lapack_single.o: lapack_single.f $(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f lapack_atlas.o: lapack_atlas.f $(FC) $(FFLAGS) $(NOFREE) -c lapack_atlas.f linpack_double.o: linpack_double.f $(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f linpack_single.o: linpack_single.f $(FC) $(FFLAGS) $(NOFREE) -c linpack_single.f .c.o: $(CC) $(CFLAGS) -c $*.c .F.o: $(CPP) $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f .F.f: $(CPP) .f.o: $(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f 請高人指教下 謝謝. 圖片1.png 圖片2.png |
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gaarakingBMY
銅蟲 (初入文壇)
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root@localhost vasp.5.lib]# make -f makefile.linux_ifc_P4_zxfang ifort -O0 -FI -FR -c preclib.f cc -O -c timing_.c cc -O -c derrf_.c cc -O -c dclock_.c gcc -E -P -C diolib.F >diolib.f gcc: error trying to exec 'f951': execvp: No such file or directory make: *** [diolib.o] Error 1 [root@localhost vasp.5.lib]# cp diolib.F diolib.f cp: overwrite `diolib.f'? y [root@localhost vasp.5.lib]# make -f makefile.linux_ifc_P4_zxfang ifort -O0 -FI -FR -c diolib.f gcc -E -P -C dlexlib.F >dlexlib.f gcc: error trying to exec 'f951': execvp: No such file or directory make: *** [dlexlib.o] Error 1 [root@localhost vasp.5.lib]# cp dlexlib.F diolib.f cp: overwrite `diolib.f'? y [root@localhost vasp.5.lib]# make -f makefile.linux_ifc_P4_zxfang ifort -O0 -FI -FR -c diolib.f diolib.f(6): warning #5117: Bad # preprocessor line #ifdef LONGCHAR -^ diolib.f(13): warning #5117: Bad # preprocessor line #endif -^ diolib.f(19): warning #5117: Bad # preprocessor line #ifdef LONGCHAR -^ diolib.f(23): warning #5117: Bad # preprocessor line #else -^ diolib.f(26): warning #5117: Bad # preprocessor line #endif -^ diolib.f(30): warning #5117: Bad # preprocessor line #ifdef LONGCHAR -^ diolib.f(184): warning #5117: Bad # preprocessor line #endif -^ diolib.f(24): error #6205: This object has already been SAVEd. [B5] SAVE B5,B6,B7,B8 ----------------------^ diolib.f(24): error #6205: This object has already been SAVEd. [B6] SAVE B5,B6,B7,B8 -------------------------^ diolib.f(24): error #6205: This object has already been SAVEd. [B7] SAVE B5,B6,B7,B8 ----------------------------^ diolib.f(24): error #6205: This object has already been SAVEd. [B8] SAVE B5,B6,B7,B8 -------------------------------^ diolib.f(288): warning #5117: Bad # preprocessor line #ifdef LONGCHAR -^ diolib.f(290): warning #5117: Bad # preprocessor line #else -^ diolib.f(292): warning #5117: Bad # preprocessor line #endif -^ diolib.f(337): warning #5117: Bad # preprocessor line #ifdef LONGCHAR -^ diolib.f(339): warning #5117: Bad # preprocessor line #else -^ diolib.f(341): warning #5117: Bad # preprocessor line #endif -^ diolib.f(291): error #6418: This name has already been assigned a data type. [BUFFER] CHARACTER*255 BUFFER,FORM,NUMBER,DUMMY --------------------^ diolib.f(291): error #6418: This name has already been assigned a data type. [FORM] CHARACTER*255 BUFFER,FORM,NUMBER,DUMMY ---------------------------^ diolib.f(291): error #6418: This name has already been assigned a data type. [NUMBER] CHARACTER*255 BUFFER,FORM,NUMBER,DUMMY --------------------------------^ diolib.f(291): error #6418: This name has already been assigned a data type. [DUMMY] CHARACTER*255 BUFFER,FORM,NUMBER,DUMMY ---------------------------------------^ compilation aborted for diolib.f (code 1) make: *** [diolib.o] Error 1 [root@localhost vasp.5.lib]# 問題還是會出現(xiàn)。。。 我說的就是這個會被中止（aborted），總覺得這樣治標不治本，以前都不會出現(xiàn)這種問題。 |
5樓2014-08-04 14:54:05
2樓2014-08-04 10:11:53
gaarakingBMY
銅蟲 (初入文壇)
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- 專業(yè): 金屬非晶態(tài)、準晶和納米晶
3樓2014-08-04 10:33:31
4樓2014-08-04 10:57:10
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