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Wanghui6383

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专业: 凝聚态物性 II ：电子结构

[交流] 【求助】wien2k编译

我的配置：Xeon5420 cpu两个，8GECC内存，华硕DBSV-DX
我的软件：
l_fc_p_10.1.021.tar.gz
l_mkl_p_10.0.2.018.tgz
WIEN2k_08.tar
编译过程按照版主wuli8的建议：

###############################################
###############################################
###############################################
Howto-WIEN2k v 0.12 May 8 2006
=============================

0. make sure you got some good compiler and libraries,
e.g. ifort9 and mkl8 or later (free for academic use from intel)
on your computer

If you are the administrator of the computer update
'/etc/ld.so.conf' with paths to the libraries you are using:
/opt/intel/fc/10.1.021/lib
/opt/intel/mkl/10.0.2.018/lib/32
(just an example above) and run 'ldconfig'

check that the compiler is in your path
(if you enter 'ifort' is it found?)

1. copy a recent distribution of WIEN2k, for example
'WIEN2k_06.2_060309.tar' located at '/HOME/ikeno' on "earth"
or at '/home/weine' on "earth"

For the following steps also refer to the WIEN2k manual
=======================================================
also check http://www.wien2k.at/reg_user/index.html
for F.A.Q. and searching the WIEN2k mailing list

2. create a directory to install WIEN2k, for example 'WIEN2k/06.2'
move your tar-file there, expand files etc:
$ tar xvf WIEN2k_06.2_060309.tar
$ gzip -d *.gz
$ ./expand_lapw

clean up a bit by:
$ mkdir tars
$ mv *.tar tars

3. configure and compile WIEN2k by running
$ ./siteconfig
you can choose for example system 'J'
modify the settings 'O', 'L' and 'R',
I use the following compiler flags on a  64-bit Opteron system:
O (FOPT)    -FR -w -mp1 -prec_div -pad -ip -DINTEL_VML -O3 -xW
L (LDFLAGS)  -L/opt/intel/fce/10.1.021/lib -i-static -lguide_stats -lsvml -lpthread
R (R_LIBS) -L/opt/intel/mkl/10.0.2.018/lib/em64t -lmkl_lapack -lmkl_em64t -lguide -lpthread

you can also ask Ikeno-san for good compiler flags on your system
you might also try the default flags for system 'J' and check if they work
use the appropriate version of ifort, depending if you use 32-bit or 64-bit system
for itanium systems the compiler and flags would be a bit different
I found the flags I'm using by reading 'Fecher_CompileIntel.pdf'

the parameters NMATMAX and NMATMUL should reflect the RAM available on your
computer, e.g. on my 8 GB RAM opteron I used (though I'm no expert)
NMATMAX = 80000
NMATMUL = 8000
this also depends on

4. configure the user environment
$ ./userconfig
##############################################
##############################################
##############################################

我编译完成后，查看compile.msg，没有找到错误（error），但在link的时候，却有这样的提示：
ld: skipping incompatible /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_lapack.so when searching for -lmkl_lapack
ld: skipping incompatible /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_intel_lp64.a when searching for libmkl_intel_lp64.a
ld: skipping incompatible /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_intel_lp64.a when searching for libmkl_intel_lp64.a
ld: skipping incompatible /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_intel_lp64.a when searching for libmkl_intel_lp64.a
ld: skipping incompatible /opt/intel/mkl/10.0.2.018/lib/em64t/libmkl_intel_lp64.a when searching for libmkl_intel_lp64.a
ld: cannot find libmkl_intel_lp64.a
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory `/home/wanghui/Wien2k/wien2k/SRC_lapw0'
make: *** [seq] Error 2
make: *** No rule to make target `complex'.  Stop.
:/incompatible

好像在生成可执行程序时候出现错误了。所以在SRC_lapw0/下没找到可执行文件lapw0。
现在我的wien2k只是一个空壳子，里面的东西都不能用。
望各位虫友帮帮忙，帮我看看这个问题该怎么解决。
我都整了一星期了，急！！！！！！！！！！！
先谢谢各位了。

[ Last edited by wuli8 on 2009-9-12 at 16:13 ]

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