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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » 其他 » 【其他】在线答疑:VASP的问题
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gavinliu7390

木虫 (著名写手)

叶落鹰飞

[交流] 【其他】在线答疑:VASP的问题 已有104人参与

vasp是一个很不错的软件，尤其称道的是他的计算速度和稳定性。
由于wuchenwf版主即将隐退，特开此贴。
本人能力也极其有限，所以在此抛砖引玉，标题虽是答疑，但是我觉得更应该是讨论。大家术业有专攻，VASP的每个方面不可能都掌握。希望和大家也共同进步。

老帖地址（供大家参考）（wuchenwf）：http://muchong.com/bbs/viewthread.php?tid=1740019&fpage=1

老帖地址（供大家参考）（九尾鱼）：http://muchong.com/bbs/viewthread.php?tid=679096&fpage=1

老帖地址（供大家参考）（wuchenwf）：http://muchong.com/bbs/viewthread.php?tid=1083523
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真理是一点点接近的！
1楼 2010-04-06 11:31:28
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贺仪

铁杆木虫 (著名写手)
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小木虫(金币+0.5):给个红包，谢谢回帖交流
引用回帖:
Originally posted by zzy870720z at 2010-08-13 10:01:46:


对，是em64t里面的文件libmkl_intel_lp64.so等等
你需要指定这些库的链接

我都试过了 提示：
lapack_double.f:(.text+0x385d): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x38fd): undefined reference to `zgemm_'
lapack_double.f:(.text+0x39a1): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x3c69): undefined reference to `zcopy_'
lapack_double.f:(.text+0x3d2d): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x3e07): undefined reference to `zgemm_'
lapack_double.f:(.text+0x3e80): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x3f59): undefined reference to `zgemm_'
lapack_double.f:(.text+0x3fd2): undefined reference to `ztrmm_'
../vasp.5.lib/lapack_double.o: In function `dgghrd_':
lapack_double.f:(.text+0x38f1e): undefined reference to `drot_'
lapack_double.f:(.text+0x38faa): undefined reference to `drot_'
lapack_double.f:(.text+0x3901c): undefined reference to `drot_'
lapack_double.f:(.text+0x39148): undefined reference to `drot_'
lapack_double.f:(.text+0x391bb): undefined reference to `drot_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x3922e): more undefined references to `drot_' follow
../vasp.5.lib/lapack_double.o: In function `dtgevc_':
lapack_double.f:(.text+0x422fd): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o: In function `dggbak_':
lapack_double.f:(.text+0x44df6): undefined reference to `dscal_'
lapack_double.f:(.text+0x44e6c): undefined reference to `dscal_'
lapack_double.f:(.text+0x44f85): undefined reference to `dswap_'
lapack_double.f:(.text+0x45043): undefined reference to `dswap_'
lapack_double.f:(.text+0x45100): undefined reference to `dswap_'
lapack_double.f:(.text+0x451be): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dgetf2_':
lapack_double.f:(.text+0x4530e): undefined reference to `idamax_'
lapack_double.f:(.text+0x453c9): undefined reference to `dswap_'
lapack_double.f:(.text+0x45460): undefined reference to `dscal_'
lapack_double.f:(.text+0x4554e): undefined reference to `dger_'
../vasp.5.lib/lapack_double.o: In function `zstein_':
lapack_double.f:(.text+0x46226): undefined reference to `dcopy_'
lapack_double.f:(.text+0x4626d): undefined reference to `dcopy_'
lapack_double.f:(.text+0x462b3): undefined reference to `dcopy_'
lapack_double.f:(.text+0x4635f): undefined reference to `dasum_'
lapack_double.f:(.text+0x463f0): undefined reference to `dscal_'
lapack_double.f:(.text+0x46640): undefined reference to `idamax_'
lapack_double.f:(.text+0x466e5): undefined reference to `dnrm2_'
lapack_double.f:(.text+0x4673d): undefined reference to `idamax_'
lapack_double.f:(.text+0x467b3): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `zgetf2_':
lapack_double.f:(.text+0x4740f): undefined reference to `izamax_'
lapack_double.f:(.text+0x4752b): undefined reference to `zswap_'
lapack_double.f:(.text+0x4766b): undefined reference to `zscal_'
lapack_double.f:(.text+0x47766): undefined reference to `zgeru_'
../vasp.5.lib/lapack_double.o: In function `ztrtri_':
lapack_double.f:(.text+0x4816f): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x48226): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x4842d): undefined reference to `ztrmm_'
lapack_double.f:(.text+0x48506): undefined reference to `ztrsm_'
../vasp.5.lib/lapack_double.o: In function `zggbal_':
lapack_double.f:(.text+0x491ff): undefined reference to `zswap_'
lapack_double.f:(.text+0x49285): undefined reference to `zswap_'
lapack_double.f:(.text+0x49301): undefined reference to `zswap_'
lapack_double.f:(.text+0x4935c): undefined reference to `zswap_'
lapack_double.f:(.text+0x4998c): undefined reference to `ddot_'
lapack_double.f:(.text+0x499f0): undefined reference to `ddot_'
lapack_double.f:(.text+0x49bfd): undefined reference to `dscal_'
lapack_double.f:(.text+0x49c35): undefined reference to `dscal_'
lapack_double.f:(.text+0x49c8a): undefined reference to `daxpy_'
lapack_double.f:(.text+0x49cda): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4a228): undefined reference to `ddot_'
lapack_double.f:(.text+0x4a284): undefined reference to `ddot_'
lapack_double.f:(.text+0x4a49b): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4a50b): undefined reference to `daxpy_'
lapack_double.f:(.text+0x4a6a2): undefined reference to `izamax_'
lapack_double.f:(.text+0x4a7a1): undefined reference to `izamax_'
lapack_double.f:(.text+0x4aa01): undefined reference to `izamax_'
lapack_double.f:(.text+0x4aabf): undefined reference to `izamax_'
lapack_double.f:(.text+0x4ad62): undefined reference to `zdscal_'
lapack_double.f:(.text+0x4adcb): undefined reference to `zdscal_'
lapack_double.f:(.text+0x4ae4a): undefined reference to `zdscal_'
lapack_double.f:(.text+0x4ae8f): undefined reference to `zdscal_'
../vasp.5.lib/lapack_double.o: In function `zhgeqz_':
lapack_double.f:(.text+0x4ca4d): undefined reference to `zscal_'
lapack_double.f:(.text+0x4ca8e): undefined reference to `zscal_'
lapack_double.f:(.text+0x4cbef): undefined reference to `zscal_'
lapack_double.f:(.text+0x4ea4d): undefined reference to `zscal_'
lapack_double.f:(.text+0x4eab9): undefined reference to `zscal_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x4ec35): more undefined references to `zscal_' follow
../vasp.5.lib/lapack_double.o: In function `ztgevc_':
lapack_double.f:(.text+0x559cc): undefined reference to `zgemv_'
lapack_double.f:(.text+0x57a4c): undefined reference to `zgemv_'
../vasp.5.lib/lapack_double.o: In function `zggbak_':
lapack_double.f:(.text+0x58149): undefined reference to `zdscal_'
lapack_double.f:(.text+0x581c4): undefined reference to `zdscal_'
lapack_double.f:(.text+0x582e7): undefined reference to `zswap_'
lapack_double.f:(.text+0x583af): undefined reference to `zswap_'
lapack_double.f:(.text+0x58476): undefined reference to `zswap_'
lapack_double.f:(.text+0x5853e): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zhegv_':
lapack_double.f:(.text+0x58cba): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x58d66): undefined reference to `ztrmm_'
../vasp.5.lib/lapack_double.o: In function `dsyevx_':
lapack_double.f:(.text+0x595ea): undefined reference to `dscal_'
lapack_double.f:(.text+0x59668): undefined reference to `dscal_'
lapack_double.f:(.text+0x5982e): undefined reference to `dcopy_'
lapack_double.f:(.text+0x59896): undefined reference to `dcopy_'
lapack_double.f:(.text+0x599b3): undefined reference to `dcopy_'
lapack_double.f:(.text+0x59d3a): undefined reference to `dscal_'
lapack_double.f:(.text+0x59ef9): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dsygv_':
lapack_double.f:(.text+0x5a3d2): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5a47e): undefined reference to `dtrmm_'
../vasp.5.lib/lapack_double.o: In function `dtrtri_':
lapack_double.f:(.text+0x5a8a6): undefined reference to `dtrmm_'
lapack_double.f:(.text+0x5a95a): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5ab52): undefined reference to `dtrmm_'
lapack_double.f:(.text+0x5ac25): undefined reference to `dtrsm_'
../vasp.5.lib/lapack_double.o: In function `dgetrf_':
lapack_double.f:(.text+0x5d14e): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5d26b): undefined reference to `dgemm_'
../vasp.5.lib/lapack_double.o: In function `dgetrs_':
lapack_double.f:(.text+0x5d4c5): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5d541): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5d5c2): undefined reference to `dtrsm_'
lapack_double.f:(.text+0x5d63b): undefined reference to `dtrsm_'
../vasp.5.lib/lapack_double.o: In function `zheevx_':
lapack_double.f:(.text+0x5dfad): undefined reference to `zdscal_'
lapack_double.f:(.text+0x5e02f): undefined reference to `zdscal_'
lapack_double.f:(.text+0x5e1fe): undefined reference to `dcopy_'
lapack_double.f:(.text+0x5e266): undefined reference to `dcopy_'
lapack_double.f:(.text+0x5e389): undefined reference to `dcopy_'
lapack_double.f:(.text+0x5e717): undefined reference to `dscal_'
lapack_double.f:(.text+0x5e8e2): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zgetrf_':
lapack_double.f:(.text+0x5ee13): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5ef39): undefined reference to `zgemm_'
../vasp.5.lib/lapack_double.o: In function `zgetri_':
lapack_double.f:(.text+0x5f42d): undefined reference to `zgemv_'
lapack_double.f:(.text+0x5f732): undefined reference to `zgemm_'
lapack_double.f:(.text+0x5f7cc): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5f868): undefined reference to `zswap_'
../vasp.5.lib/lapack_double.o: In function `zgetrs_':
lapack_double.f:(.text+0x5fae3): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5fb5f): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5fbdf): undefined reference to `ztrsm_'
lapack_double.f:(.text+0x5fc57): undefined reference to `ztrsm_'
../vasp.5.lib/lapack_double.o: In function `dbdsqr_':
lapack_double.f:(.text+0x6ae66): undefined reference to `drot_'
lapack_double.f:(.text+0x6aee0): undefined reference to `drot_'
lapack_double.f:(.text+0x6af5c): undefined reference to `drot_'
lapack_double.f:(.text+0x6cac0): undefined reference to `dscal_'
lapack_double.f:(.text+0x6cc25): undefined reference to `dswap_'
lapack_double.f:(.text+0x6cc96): undefined reference to `dswap_'
lapack_double.f:(.text+0x6cd09): undefined reference to `dswap_'
../vasp.5.lib/lapack_double.o: In function `dgebrd_':
lapack_double.f:(.text+0x6dba4): undefined reference to `dgemm_'
lapack_double.f:(.text+0x6dc93): undefined reference to `dgemm_'
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6dfdc): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e0a4): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e286): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e35a): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e428): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x6e4fc): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6e629): undefined reference to `dscal_'
lapack_double.f:(.text+0x6e6ef): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e7c3): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6e991): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6ea50): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6eb0b): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x6ebd2): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6ecec): undefined reference to `dscal_'
lapack_double.f:(.text+0x6ede6): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6eeae): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f08e): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f163): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f231): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x6f304): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6f430): undefined reference to `dscal_'
lapack_double.f:(.text+0x6f501): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f5c2): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f783): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f845): undefined reference to `dgemv_'
lapack_double.f:(.text+0x6f907): undefined reference to `dgemv_'
../vasp.5.lib/lapack_double.o:lapack_double.f:(.text+0x6f9c2): more undefined references to `dgemv_' follow
../vasp.5.lib/lapack_double.o: In function `dlabrd_':
lapack_double.f:(.text+0x6fad6): undefined reference to `dscal_'
../vasp.5.lib/lapack_double.o: In function `dlasq1_':
lapack_double.f:(.text+0x7012d): undefined reference to `dcopy_'
lapack_double.f:(.text+0x70168): undefined reference to `dcopy_'
../vasp.5.lib/lapack_double.o: In function `dorgl2_':
lapack_double.f:(.text+0x75223): undefined reference to `dscal_'
make: *** [vasp] 错误 1
那再怎么弄呢？
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嘟啦啦嘟啦啦嘟
71楼2010-08-13 11:16:39
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lishufei

金虫 (正式写手)

vasp安装

★
小木虫(金币+0.5):给个红包，谢谢回帖交流
问一下前辈
今天我把vasp4.6安装成功啦。
但我在输入命令vasp时不能运算。
说是找不到这个命令。
怎样改一下啊。
我su后口令
vasp它还说找不到命令。
怎么办啊   我明明安装是成功的啊



好像以前师兄把root 改成bin
怎么改？ 谢谢前辈啊
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2楼2010-04-13 21:12:08
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lishufei

金虫 (正式写手)
★ ★
xiaohunhun(金币+2):xiexie 2010-04-13 22:53
gavinliu7390:你的编译过程应该没问题。 2010-04-14 07:41
说明一下我安装的是串行的安装方法如下：
vasp4.6 安装全部过程
串行所需文件
l_fc_c_9.1.036.tar     l_mkl_p_9.1.023.tar    makefile 串行    NCOM_L_MKL__NP5T-TXVGVMK8.lic     vasp.4.6.tar.gz       vasp.4.lib.tar.gz
NCOM_L_CMP_FOR_NC5M-MNS7LCG3.lic
1. 解压l_mkl_p_9.1.023.tar
    命令 tar  -xvf  l_mkl_p_9.1.023.tar
     进入l_mkl_p_9.1.023   命令cd l_mkl_p_9.1.023
     安装 ./install.sh
     以后按照安装说明进行。
2  解压 l_fc_c_9.1.036.tar
    命令  tar  -xvf l_fc_c_9.1.036.tar
     进入l_fc_c_9.1.036 命令 cd  l_fc_c_9.1.036.tar
     安装 ./install.sh
     以后按照安装说明进行。
注意所有安装都在root下 进入安装说明里会有提示。
3   改变量环境
    退出后 进入根目录su 口令
     新目录要cd 再回车 显示~
     输入 vi .bashrc  回车
     进入后改成   
      # .bashrc

      # User specific aliases and functions

        alias rm='rm -i'
        alias cp='cp -i'
        alias mv='mv -i'
        PATH="$PATH:/usr/local/bin"  (该部分为mpich2的路径）注意安装并行才用
        # Source global definitions
         if [ -f /etc/bashrc ]; then
        . /etc/bashrc

       fi   （以下为mkl及fortran安装后需设置的环境变量）
         export  LD_LIBRARY_PATH=/opt/intel/mkl/9.1.023/lib/em64t:/opt/intel/fce/9.1.036/lib
. /opt/intel/fce/9.1.036/bin/ifortvars.sh
export  LD_LIBRARY_PATH=/opt/intel/fce/9.1.036/bin/ifortvars.sh:$LD_LIBRARY_PATH
注意进入后按i才能对内容修改。
改好后按esc键 ：wq 这是保存并退出。
保存后在终端执行命令source /root/.bashrc就可以了
执行没错即可。
4  进入放文件的目录 cd  
  解压vasp.4.6.tar.gz    和   vasp.4.lib.tar.gz
   tar xzvf vasp.4.6.tar.gz  和tar xzvf vasp.4.lib.tar.gz
进入vasp.4.lib目录 cd vasp.4.lib
cp makefile.linux_ifc_P4  makefile
打开makefile文件修改FC=ifort 保存文件
make
编译成功后，得到libdmy.a文件。
5  退出vasp.4.lib目录 进入vasp.4.6目录
  把上面的makefile拷贝到vasp.4.6里去。（这里面是修改过的不需要改动）
进行make
运行结束安装成功。如果显示某行错误可在打开makefile文件找到那行，如果前面没有#就加上#，如果有#就去掉#。在进行make。
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3楼2010-04-13 21:14:24
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gavinliu7390

木虫 (著名写手)

叶落鹰飞
★ ★ ★ ★ ★
aylayl08(金币+5):谢谢解答 2010-04-15 08:38
引用回帖:
Originally posted by lishufei at 2010-04-13 21:12:08:
问一下前辈
今天我把vasp4.6安装成功啦。
但我在输入命令vasp时不能运算。
说是找不到这个命令。
怎样改一下啊。
我su后口令
vasp它还说找不到命令。
怎么办啊   我明明安装是成功的啊



好像以前师兄 ...

如果你的vasp已经编译成功，找不到命令。一般解决办法有三种。由于编译好后会生成一个vasp文件。
一，你可以将这个vasp文件考到~/bin目录下。然后在系统的任何位置都可以执行vasp.
二，如果上面的方法不可以，你就考到/usr/local/bin　目录下，不过这个需要超级用户密码。
三，例如你编译成功的目录是~/software/vasp/，你在任何位置执行的时候可以直接执行~/software/vasp/vasp，　也可以。
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真理是一点点接近的！
4楼2010-04-14 07:39:56
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