Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 2097  |  »Ø¸´: 11

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

[ÇóÖú] vasp±àÒë ÒÑÓÐ2È˲ÎÓë

ϵͳ£ºCentOS6.5
±àÒëÆ÷£ºifort2011.6.233
²¢Ðл·¾³£º openmpi1.4.4

    vasp°æ±¾ £ºvasp5.2.11
    fftw¿â£º3.3.4
    ÎÒµÄÎÊÌâÊÇ£º
    1. ÎÒÐèÒª°²×°mklÊýѧ¿âô£¿µ«ÊÇ ÎÒ²éÁËÏ mkl ÏÔʾÈ總ͼ£¬²»ÖªifortÊÇ·ñ×Ô´øÁËmklÊý¾Ý¿â£¿
    2.±àÒëvasPlibʱ ³öÏÂÈçÏÂÎÊÌâ ²»ÖªÊÇΪºÎ£¿
    ¸½ÉÏÎÒµÄ makefile£º
    .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

    Çë¸ßÈËÖ¸½ÌÏ лл.

    vasp±àÒë
    ͼƬ1.png


    vasp±àÒë-1
    ͼƬ2.png
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
»ØÌûÖ§³Ö ( ÏÔʾ֧³Ö¶È×î¸ßµÄǰ 50 Ãû )

liliangfang

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
10Â¥: Originally posted by gaarakingBMY at 2014-09-01 14:43:43
ûÕÒ×Å¡£¡£¡£ÄÜÂé·³Äã·¢Ò»·Ýô£¿°ÝÍÐÁË><...

http://muchong.com/bbs/viewthread.php?tid=7282219&fpage=1
11Â¥2014-09-02 07:40:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÆÕͨ»ØÌû

yyyu200

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
Õâ¸öÎļþת»»ÓÐÎÊÌâ
cp preclib.F preclib.f
make
2Â¥2014-08-04 10:11:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
2Â¥: Originally posted by yyyu200 at 2014-08-04 10:11:53
Õâ¸öÎļþת»»ÓÐÎÊÌâ
cp preclib.F preclib.f
make

Õâ¸ö ÎÒÖªµÀÊÇת»»ÓÐÎÊÌâ Ò²ÊÔ¹ý °Ñpreclib.F ¸´ÖƳÉpreclib.f È»ºó¼ÌÐø±àÒë ²»¹ýºóÃæ»¹ÊÇ»áÓÐеÄÎÞ·¨±àÒëµÄÎļþ¡£ÈçͼËùʾ¡£  »¹ÓÐ ¾ÍÊÇÇ°ÃæÄǸömkl ÎÊÌâÄܽâ´ðÏÂô£¿
vasp±àÒë-2
ͼƬ3.png

3Â¥2014-08-04 10:33:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yyyu200

½ð³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
gaarakingBMY: ½ð±Ò+1, ¡ïÓаïÖú, ÄܸüÏêϸЩô¡£Ð»Ð»ÄúµÄ°ïÖú¡£ 2014-08-04 14:55:15
Ò»ÑùµÄ
cp diolib.F diolib.f
make

±àÒëvasp.5.lib²»ÐèÒªmkl
vasp.5.2 makefileÖÐÓÐÏêϸµÄ˵Ã÷
4Â¥2014-08-04 10:57:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

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]#
ÎÊÌ⻹ÊÇ»á³öÏÖ¡£¡£¡£ ÎÒ˵µÄ¾ÍÊÇÕâ¸ö»á±»ÖÐÖ¹£¨aborted£©£¬×ܾõµÃÕâÑùÖα겻Öα¾£¬ÒÔǰ¶¼²»»á³öÏÖÕâÖÖÎÊÌâ¡£
5Â¥2014-08-04 14:54:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liliangfang

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
±¾°å¿éÓкܶà±àÒëÌû×ӵģ¬ÎªÊ²Ã´²»ËÑË÷Ò»ÏÂÄØ
ÎÒÒÔǰÓÃgotoblas±àÒëµÄ
http://muchong.com/bbs/viewthread.php?tid=3753433
ÐèÒªmklµÄ»°¿ÉÒÔ¿´zhangguangpingµÄÌû×Ó
6Â¥2014-08-06 07:43:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
6Â¥: Originally posted by liliangfang at 2014-08-06 07:43:03
±¾°å¿éÓкܶà±àÒëÌû×ӵģ¬ÎªÊ²Ã´²»ËÑË÷Ò»ÏÂÄØ
ÎÒÒÔǰÓÃgotoblas±àÒëµÄ
http://muchong.com/bbs/viewthread.php?tid=3753433
ÐèÒªmklµÄ»°¿ÉÒÔ¿´zhangguangpingµÄÌû×Ó

ºÃµÄ £¬·Ç³£¸ÐлÄú¡£
7Â¥2014-08-06 09:37:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
6Â¥: Originally posted by liliangfang at 2014-08-06 07:43:03
±¾°å¿éÓкܶà±àÒëÌû×ӵģ¬ÎªÊ²Ã´²»ËÑË÷Ò»ÏÂÄØ
ÎÒÒÔǰÓÃgotoblas±àÒëµÄ
http://muchong.com/bbs/viewthread.php?tid=3753433
ÐèÒªmklµÄ»°¿ÉÒÔ¿´zhangguangpingµÄÌû×Ó

ÄúºÃ ÇëÎÊÄãÓÐvaspØÍÊÆ¿â´«Ò»·Ý¸øÎÒºÃô£¿Ð»Ð»ÁË¡¢
8Â¥2014-09-01 00:30:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

liliangfang

ÈÙÓþ°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
gaarakingBMY: ½ð±Ò+9, ¡ï¡ï¡ïºÜÓаïÖú 2014-09-01 14:41:59
ÒýÓûØÌû:
8Â¥: Originally posted by gaarakingBMY at 2014-09-01 00:30:37
ÄúºÃ ÇëÎÊÄãÓÐvaspØÍÊÆ¿â´«Ò»·Ý¸øÎÒºÃô£¿Ð»Ð»ÁË¡¢...

ÂÛ̳ÀïÃæÓа¡ Äã×Ô¼ºËÑ
9Â¥2014-09-01 07:45:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gaarakingBMY

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
9Â¥: Originally posted by liliangfang at 2014-09-01 07:45:58
ÂÛ̳ÀïÃæÓа¡ Äã×Ô¼ºËÑ...

ûÕÒ×Å¡£¡£¡£ÄÜÂé·³Äã·¢Ò»·Ýô£¿°ÝÍÐÁË><
10Â¥2014-09-01 14:43:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gaarakingBMY µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 279ѧ˶ʳƷרҵÇóµ÷¼ÁԺУ 20+6 ¹Â¶ÀµÄÀǰ®³ÔÑò 2026-04-12 28/1400 2026-04-14 15:44 by zs92450
[¿¼ÑÐ] Çóµ÷¼Á +16 Ñ©·ê¶¬ 2026-04-10 16/800 2026-04-14 14:27 by ÄæË®³Ë·ç
[¿¼ÑÐ] 291 Çóµ÷¼Á +36 »¯¹¤2026½ì±ÏÒµÉ 2026-04-09 36/1800 2026-04-14 13:20 by µÚÒ»ÌìºÃ
[¿¼ÑÐ] ÇóÖúµ÷¼Á£¬¿çµ÷ +17 XÊ®¸¦´çY 2026-04-11 18/900 2026-04-14 12:59 by fqwang
[¿¼ÑÐ] ²ÄÁÏ085601µ÷¼Á +32 ºÎÈó²É123 2026-04-10 34/1700 2026-04-14 08:47 by ľľmumu¡«
[¿¼ÑÐ] Çóµ÷¼Á +12 Á§ÜÔÒ»¶¨Éϰ¶ 2026-04-10 13/650 2026-04-14 00:08 by Equinoxhua
[¿¼ÑÐ] 0856ר˶Çóµ÷¼Á Ï£ÍûÊÇaÇøÔºÐ£ +24 ºÃºÃÐÝÏ¢ºÃ²»ºÃ 2026-04-09 27/1350 2026-04-13 22:22 by pies112
[¿¼ÑÐ] BÇø0809 £¬ÊýÒ»Ó¢Ò»£¬290 Çóµ÷¼Á +3 ãöΫ1111 2026-04-12 4/200 2026-04-13 20:35 by ѧԱJpLReM
[¿¼ÑÐ] 339Çóµ÷¼Á +8 hanwudada 2026-04-11 9/450 2026-04-12 15:36 by laoshidan
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũ΢ÉúÎ288·Ö£¬ÈýÄêʵÑé¾­Àú +11 ´úfish 2026-04-09 11/550 2026-04-12 10:21 by Hayaay
[¿¼ÑÐ] Ò»Ö¾Ô¸Ïôó0856£¬306Çóµ÷¼Á +15 Bblinging 2026-04-11 15/750 2026-04-11 22:53 by 314126402
[¿¼ÑÐ] 0854µ÷¼Á +8 950824he@ 2026-04-09 8/400 2026-04-11 10:11 by zhq0425
[¿¼ÑÐ] µ÷¼Á +12 ¾í¾í¾íÐIJË_ 2026-04-09 13/650 2026-04-10 22:36 by Ftglcn90
[¿¼ÑÐ] 0858Çóµ÷¼Á 5+5 Gky09300550£¬ 2026-04-10 8/400 2026-04-10 19:13 by chemisry
[¿¼ÑÐ] 314Çóµ÷¼Á +18 xhhdjdjsjks 2026-04-09 19/950 2026-04-10 18:53 by HPUCZ
[¿¼ÑÐ] Ò»Ö¾Ô¸¾©Çø985£¬085401£¬Óë±¾¿Æ×¨ÒµÒ»Ö£¬µç×ÓÐÅÏ¢¹¤³Ì£¬ +4 Ñô¹â¿ªÀʵÄÄк¢ 2026-04-10 4/200 2026-04-10 18:27 by shenrf
[¿¼ÑÐ] Ò»Ö¾Ô¸Öпƴó070300»¯Ñ§£¬314·ÖÇóµ÷¼Á +12 wakeluofu 2026-04-09 12/600 2026-04-10 09:57 by liuhuiying09
[¿¼ÑÐ] »úеר˶273ÇëÇóµ÷¼Á +6 ¸ýÉêÈÉÉê 2026-04-07 6/300 2026-04-08 22:41 by bljnqdcc
[¿¼ÑÐ] 275 Çóµ÷¼Á +8 Lei812514 2026-04-07 8/400 2026-04-08 12:46 by chemisry
[¿¼ÑÐ] 307Çóµ÷¼Á +3 Youth@@ 2026-04-07 3/150 2026-04-07 22:00 by hemengdong
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û