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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 » Vasp&MedeA » VASP 4.6 安装出错？？？？？在线等
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juliantiger

铜虫 (初入文坛)

[求助] VASP 4.6 安装出错？？？？？在线等

我已经弄了一天了，make -f makefile.linux_ifc_P4时出错，数据库使用的是ATLAS
ifort: command line remark #10148: option '-tp' not supported
optreal.f90(1579): (col. 10) remark: LOOP WAS VECTORIZED.
optreal.f90(539): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(551): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(590): (col. 7) remark: FUSED LOOP WAS VECTORIZED.
optreal.f90(631): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(635): (col. 10) remark: PERMUTED LOOP WAS VECTORIZED.
optreal.f90(725): (col. 10) remark: LOOP WAS VECTORIZED.
optreal.f90(747): (col. 7) remark: PARTIAL LOOP WAS VECTORIZED.
optreal.f90(749): (col. 10) remark: LOOP WAS VECTORIZED.
optreal.f90(773): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(774): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(783): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(785): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(94): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(106): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(124): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(157): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(158): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(199): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(209): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(219): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(256): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(290): (col. 7) remark: LOOP WAS VECTORIZED.
optreal.f90(332): (col. 10) remark: LOOP WAS VECTORIZED.
optreal.f90(1030): (col. 10) remark: LOOP WAS VECTORIZED.
optreal.f90(1060): (col. 10) remark: LOOP WAS VECTORIZED.
./preprocess davidson.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c davidson.f90
ifort: command line remark #10148: option '-tp' not supported
davidson.f90(276): (col. 7) remark: LOOP WAS VECTORIZED.
davidson.f90(389): (col. 11) remark: LOOP WAS VECTORIZED.
davidson.f90(403): (col. 11) remark: LOOP WAS VECTORIZED.
davidson.f90(376): (col. 11) remark: LOOP WAS VECTORIZED.
davidson.f90(417): (col. 7) remark: LOOP WAS VECTORIZED.
davidson.f90(723): (col. 6) remark: LOOP WAS VECTORIZED.
./preprocess edtest.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c edtest.f90
ifort: command line remark #10148: option '-tp' not supported
edtest.f90(145): (col. 9) remark: LOOP WAS VECTORIZED.
edtest.f90(135): (col. 9) remark: LOOP WAS VECTORIZED.
./preprocess electron.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c electron.f90
ifort: command line remark #10148: option '-tp' not supported
electron.f90(229): (col. 7) remark: LOOP WAS VECTORIZED.
electron.f90(230): (col. 7) remark: LOOP WAS VECTORIZED.
electron.f90(516): (col. 10) remark: LOOP WAS VECTORIZED.
electron.f90(532): (col. 10) remark: LOOP WAS VECTORIZED.
electron.f90(593): (col. 7) remark: LOOP WAS VECTORIZED.
./preprocess shm.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c shm.f90
ifort: command line remark #10148: option '-tp' not supported
./preprocess pardens.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c pardens.f90
ifort: command line remark #10148: option '-tp' not supported
pardens.f90(204): (col. 17) remark: LOOP WAS VECTORIZED.
pardens.f90(977): (col. 16) remark: LOOP WAS VECTORIZED.
pardens.f90(907): (col. 22) remark: LOOP WAS VECTORIZED.
pardens.f90(1085): (col. 10) remark: LOOP WAS VECTORIZED.
./preprocess paircorrection.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c paircorrection.f90
ifort: command line remark #10148: option '-tp' not supported
paircorrection.f90(103): (col. 10) remark: FUSED LOOP WAS VECTORIZED.
paircorrection.f90(109): (col. 10) remark: LOOP WAS VECTORIZED.
paircorrection.f90(147): (col. 7) remark: LOOP WAS VECTORIZED.
paircorrection.f90(181): (col. 10) remark: LOOP WAS VECTORIZED.
./preprocess optics.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c optics.f90
ifort: command line remark #10148: option '-tp' not supported
optics.f90(442): (col. 16) remark: LOOP WAS VECTORIZED.
optics.f90(442): (col. 16) remark: LOOP WAS VECTORIZED.
optics.f90(442): (col. 16) remark: LOOP WAS VECTORIZED.
optics.f90(492): (col. 7) remark: LOOP WAS VECTORIZED.
optics.f90(589): (col. 7) remark: LOOP WAS VECTORIZED.
optics.f90(593): (col. 7) remark: LOOP WAS VECTORIZED.
./preprocess constr_cell_relax.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c constr_cell_relax.f90
ifort: command line remark #10148: option '-tp' not supported
./preprocess stm.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c stm.f90
ifort: command line remark #10148: option '-tp' not supported
stm.f90(162): (col. 5) remark: LOOP WAS VECTORIZED.
stm.f90(167): (col. 5) remark: LOOP WAS VECTORIZED.
stm.f90(172): (col. 5) remark: LOOP WAS VECTORIZED.
./preprocess finite_diff.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c finite_diff.f90
ifort: command line remark #10148: option '-tp' not supported
finite_diff.f90(96): (col. 7) remark: LOOP WAS VECTORIZED.
finite_diff.f90(97): (col. 7) remark: LOOP WAS VECTORIZED.
finite_diff.f90(218): (col. 11) remark: LOOP WAS VECTORIZED.
finite_diff.f90(231): (col. 14) remark: LOOP WAS VECTORIZED.
finite_diff.f90(244): (col. 9) remark: LOOP WAS VECTORIZED.
finite_diff.f90(278): (col. 22) remark: LOOP WAS VECTORIZED.
finite_diff.f90(293): (col. 7) remark: LOOP WAS VECTORIZED.
./preprocess elpol.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c elpol.f90
ifort: command line remark #10148: option '-tp' not supported
fortcom: Warning: elpol.f90, line 638: The statement following this DEC loop optimization directive must be an iterative do-stmt, a vector assignment, an OMP pdo-directive, or an OMP parallel-do-directive.
!DIR$ IVDEP
------^
elpol.f90(1177): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(422): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(344): (col. 7) remark: LOOP WAS VECTORIZED.
elpol.f90(348): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(310): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(179): (col. 7) remark: LOOP WAS VECTORIZED.
elpol.f90(1291): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(1301): (col. 7) remark: LOOP WAS VECTORIZED.
elpol.f90(1389): (col. 12) remark: LOOP WAS VECTORIZED.
elpol.f90(1389): (col. 40) remark: LOOP WAS VECTORIZED.
elpol.f90(1392): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(1392): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(1533): (col. 13) remark: LOOP WAS VECTORIZED.
elpol.f90(1533): (col. 13) remark: LOOP WAS VECTORIZED.
elpol.f90(1536): (col. 18) remark: LOOP WAS VECTORIZED.
elpol.f90(1536): (col. 39) remark: LOOP WAS VECTORIZED.
elpol.f90(1539): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(1539): (col. 10) remark: LOOP WAS VECTORIZED.
elpol.f90(1575): (col. 28) remark: LOOP WAS VECTORIZED.
elpol.f90(1622): (col. 13) remark: LOOP WAS VECTORIZED.
elpol.f90(1595): (col. 16) remark: LOOP WAS VECTORIZED.
elpol.f90(1666): (col. 7) remark: LOOP WAS VECTORIZED.
elpol.f90(1667): (col. 7) remark: LOOP WAS VECTORIZED.
elpol.f90(1668): (col. 7) remark: LOOP WAS VECTORIZED.
./preprocess setlocalpp.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c setlocalpp.f90
ifort: command line remark #10148: option '-tp' not supported
setlocalpp.f90(91): (col. 7) remark: LOOP WAS VECTORIZED.
setlocalpp.f90(95): (col. 7) remark: FUSED LOOP WAS VECTORIZED.
setlocalpp.f90(119): (col. 7) remark: LOOP WAS VECTORIZED.
./preprocess fftw3d.f90  -DHOST=\"LinuxIFC\" -Dkind8 -DNGXhalf -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
ifort  -FR -lowercase -assume byterecl  -O3 -xW -tpp7  -c fftw3d.f90
ifort: command line remark #10148: option '-tp' not supported
fortcom: Error: fftw3d.f90, line 401: Cannot open include file 'fftw3.f'
       include 'fftw3.f'
---------------^
fortcom: Error: fftw3d.f90, line 410: This name does not have a type, and must have an explicit type.   [FFTW_FORWARD]
                           FFTW_FORWARD, FFTW_ESTIMATE)
---------------------------^
fortcom: Error: fftw3d.f90, line 410: This name does not have a type, and must have an explicit type.   [FFTW_ESTIMATE]
                           FFTW_FORWARD, FFTW_ESTIMATE)
-----------------------------------------^
fortcom: Error: fftw3d.f90, line 414: This name does not have a type, and must have an explicit type.   [FFTW_BACKWARD]
                           FFTW_BACKWARD, FFTW_ESTIMATE)
---------------------------^
fortcom: Error: fftw3d.f90, line 430: Cannot open include file 'fftw3.f'
       include 'fftw3.f'
---------------^
fortcom: Error: fftw3d.f90, line 437: This name does not have a type, and must have an explicit type.   [FFTW_FORWARD]
                           FFTW_FORWARD, FFTW_EXHAUSTIVE)
---------------------------^
fortcom: Error: fftw3d.f90, line 437: This name does not have a type, and must have an explicit type.   [FFTW_EXHAUSTIVE]
                           FFTW_FORWARD, FFTW_EXHAUSTIVE)
-----------------------------------------^
fortcom: Error: fftw3d.f90, line 441: This name does not have a type, and must have an explicit type.   [FFTW_BACKWARD]
                           FFTW_BACKWARD, FFTW_EXHAUSTIVE)
---------------------------^
fftw3d.f90(292): (col. 16) remark: LOOP WAS VECTORIZED.
fftw3d.f90(307): (col. 16) remark: REVERSED LOOP WAS VECTORIZED.
compilation aborted for fftw3d.f90 (code 1)
make: *** [fftw3d.o] Error 1
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1楼 2012-04-01 16:05:41
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juliantiger

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引用回帖:
5楼: Originally posted by zzy870720z at 2012-04-01 18:18:08:
这个文件不在VASP的source code中，应该是你自己安装的

我看很多安装的说明，我使用的是这个
1. 首先，安装依赖和 g++ 编译器
user@~$ sudo pacman -S base-devel libstdc++5

Ubuntu用户使用以下命令
user@~$ sudo apt-get install build-essential
user@~$ sudo apt-get install libstdc++5

2. 到Intel的官网上下载非商业版的 Intel® Fortran Compiler for Linux, 这里我使用的是 10.1.018 版;

    解压安装（为了清理方便，解压后都在/tmp目录下）
    user@~$ tar -xvf l_fc_p_10.1.018.tar.gz -C /tmp/
    user@~$ cd /tmp/l_fc_p_10.1.018/

    运行安装脚本
    user@/tmp/l_fc_p_10.1.018$ sudo sh install.sh

    之后会出现安装选项，选1 ;
    接下来问你通过’序列号网络认证，还是用 ‘.lic’ 文件认证; 我已经下了认证文件，所以选2后填写认证文件的路径;
    因为Arch Linux不在支持的系统之列，它会问你是否安装不支持的版本，yes就可;
    默认还是高级安装， 选1 默认;
    一路回车， 到达接受条款那里，填 accpet ;
    选择安装目录，回车默认（/opt/intel/） ;
    安装完毕！

    设置环境变量
    user@~$ source /opt/intel/fc/10.1.018/bin/ifortvars.sh

    这个是零时解决办法，应该把 ifortvars.sh 脚本中的内容加入 /etc/profile 文件中。

3. 到ATLAS的网页下载数学库[ mathlib ]
http://www.netlib.org/atlas/archives/linux/
根据CPU选择源文件，我的CPU是Athlon64 3000, 操作系统是x86的, 选择 atlas3.4.1_Linux_ATHLON.tgz ; 千万别选错数学库，不然打死你也完不成编译;
把数学库解压到/opt/目录下( 和ifort同目录，方便管理 )，
user@~$ sudo tar -xvf atlas3.4.1_Linux_ATHLON.tgz -C /opt/

如果并行编译的话，到 http://www.mcs.anl.gov/research/projects/mpich2/ 下载mpich2, 这不在本文讨论的范围之内。

4. 安装VASP 4.6

    解压 vasp 和 vasp-lib
    user@~$ tar -xvf vasp.4.lib.tar.gz -C /tmp/
    user@~$ tar -xvf vasp.4.6.tar.gz -C /tmp/

    上面的命令将把vasp和lib解压到 /tmp/ 目录下的 vasp.4.lib 目录和 vasp.4.6 目录;

    编译 vasp.4.lib, ────> 进入源码目录，根据CPU和编译器选择makefile文件，并修改编译命令
    user@~$ cd /tmp/vasp.4.lib/
    user@/tmp/vasp.4.lib$ vim makefile.linux_ifc_ath
    # 19行 FC=ifc ， 改为 FC=ifort

    user@/tmp/vasp.4.lib$ make -f makefile.linux_ifc_ath
    # 编译获得 libdmy.a

    如果遇到 “ifort: error #10001: could not find directory in which g++ resides”, 则设置环境变量 export LC_ALL=C
    提示libdmy.a文件是最新，则删除已编译的文件 rm ×.o

    编译 vasp.4.6, ────> 进入源码目录，根据CPU和编译器选择makefile文件，并修改编译命令
    user@~$ cd /tmp/vasp.4.6/
    user@/tmp/vasp.4.6$ vim makefile.linux_ifc_ath
    # 50行 FC=ifc ， 改为 FC=ifort

    # 修改atlas数学库的路径
    # 102行 改为 ATLASHOME= /opt/Linux_ATHLON/lib

    # 把330行之后的参数 ‘-e95′ 全部删除，然后编译
    user@/tmp/vasp.4.lib$ make -f makefile.linux_ifc_ath

    不删除参数 ‘-e95′ 会出现ERROR: “The computed GOTO statement is an obsolescent feature in Fortran 95.” ;
    GOTO似乎是 Fortran 95 废弃的语法
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11楼2012-04-04 13:45:58
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zzy870720z

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【答案】应助回帖

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感谢参与，应助指数 +1
贺仪: 金币+2, 谢谢指教！ 2012-04-01 19:08:00
“fortcom: Error: fftw3d.f90, line 401: Cannot open include file 'fftw3.f'”
错误是这个，应该是FFTW的路径没指定吧
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2楼2012-04-01 16:56:26
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juliantiger

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引用回帖:
2楼: Originally posted by zzy870720z at 2012-04-01 16:56:26:
“fortcom: Error: fftw3d.f90, line 401: Cannot open include file 'fftw3.f'”
错误是这个，应该是FFTW的路径没指定吧

我看了一个解释这个错误的，但是我没找到这个文件
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3楼2012-04-01 17:37:23
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emilyoyang

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【答案】应助回帖

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感谢参与，应助指数 +1
zzy870720z: 金币+2, 谢谢指教 2012-04-01 18:18:35
一种方法你把fftw3.f这个文件拷贝到VASP安装目录下
另一种方法按照LS说的，指定目录
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4楼2012-04-01 18:17:52
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