| 查看: 548 | 回复: 3 | |||
| 当前主题已经存档。 | |||
Wanghui6383银虫 (正式写手)
|
[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 ] |
回复此楼» 猜你喜欢
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有8人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有8人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有6人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有9人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有4人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有6人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有8人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有7人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有8人回复
-
一个有机合成实验室都需要哪些设备？
已经有9人回复
2楼2009-04-21 18:09:59
zxzj05
荣誉版主 (著名写手)
- 1ST强帖: 1
- 应助: 0 (幼儿园)
- 贵宾: 1.242
- 金币: 5912.5
- 红花: 2
- 帖子: 1528
- 在线: 144.5小时
- 虫号: 406147
- 注册: 2007-06-18
- 性别: GG
- 专业: 金属功能材料
- 管辖: 第一性原理
3楼2009-04-21 19:30:17
Wanghui6383
银虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 339.1
- 红花: 2
- 帖子: 383
- 在线: 60.6小时
- 虫号: 668761
- 注册: 2008-12-05
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2009-04-22 15:03:04
50