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[Amber] 在linux系统下怎么安装amber tools20呢?

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发表于 Post on 2022-4-2 09:45:09 | 只看该作者 Only view this author
本帖最后由 robert2005 于 2022-4-2 11:54 编辑

不一定非要9,看官方列出的自带的4.8.5或8.5.0都是可以的 https://ambermd.org/InstSingularity.php


非常感谢!但是我两个都试过了,都有错误

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发表于 Post on 2022-4-2 09:50:47 | 只看该作者 Only view this author
还有个帖子是20.04这个系统安装并行成功的。
https://blog.csdn.net/qq_33953882/article/details/113995531
而且这个系统好几个帖子都说并行安装成功了,里面详细给出了所需软件的版本
AMBER官方列出的这个系统的GNU是9.3版本
ubuntu-20.04        cmake 3.18.1        python3 3.9.5        gnu 9.3.0

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发表于 Post on 2022-4-2 10:43:23 | 只看该作者 Only view this author
robert2005 发表于 2022-4-2 09:42
https://blog.csdn.net/weixin_43592490/article/details/115427312
这个帖子里写的在CENTOS系统中安装 ...

那个AMBERHOME路径应该是/home/me/amber20,这点跟Amber18不同。在串行版安装完成后source /home/me/amber20/amber.sh这一步就把AMBERHOME设置为了/home/me/amber20,虽然如此,官方手册中的表述是有点错误的P24:“For many users, especially for macOS, the easiest approach is the following:
cd $AMBERHOME/AmberTools/src
./configure_mpich <compiler>” 这样写其实是进不去AmberTools/src的,绝对路径应该是/home/me/amber20_src/AmberTools/src才对

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发表于 Post on 2022-4-2 11:52:40 | 只看该作者 Only view this author
Santz 发表于 2022-4-2 10:43
那个AMBERHOME路径应该是/home/me/amber20,这点跟Amber18不同。在串行版安装完成后source /home/me/ambe ...

正解,我比较了一下,觉得也应该是,因为路径不对,里面是没有configure_mpich这个文件的,是无法运行./configure_mpich <compiler>这个命令的。

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发表于 Post on 2022-4-2 12:11:11 | 只看该作者 Only view this author
robert2005 发表于 2022-4-2 11:52
正解,我比较了一下,觉得也应该是,因为路径不对,里面是没有configure_mpich这个文件的,是无法运行./c ...

插个点,并行那个问题解决了的话请分享下

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发表于 Post on 2022-4-2 13:16:51 | 只看该作者 Only view this author
Santz 发表于 2022-4-2 12:11
插个点,并行那个问题解决了的话请分享下

您用哪个LINUX系统啊?哪个版本啊?我在网上搜CENTOS的安装,就找到那一个帖子,而且里面提到要升级GCC的,知乎里面AMBER20并行安装成功的视频里面没有看出是什么LINUX,但是确定一点就是GCC是9以上的。感觉貌似GCC版本小于9都不可能正常安装并行版的AMBER20的。我准备换20.04那个系统试试了,那个里面GCC是9以上的。

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发表于 Post on 2022-4-2 13:23:13 | 只看该作者 Only view this author
Frozen-Penguin 发表于 2022-4-1 18:58
我用自己编译的openmpi也遇到过一样的问题,libmpi.so出错,但是文件看起来都是正常的。我用miniconda安 ...

您好!您用的是哪个LINUX版本啊?GCC是9以上吗?还是CENTOS?CENTOS几啊?

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发表于 Post on 2022-4-2 15:48:32 | 只看该作者 Only view this author
robert2005 发表于 2022-4-2 13:23
您好!您用的是哪个LINUX版本啊?GCC是9以上吗?还是CENTOS?CENTOS几啊?

我在Ubuntu20和CentOS6上用gcc4.8.5和7.5.0多次安装成功过,但是每次安装的设置都不完全一样,有很多参数可能需要根据提示修改。

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发表于 Post on 2022-4-7 09:06:11 | 只看该作者 Only view this author
-- Unable to locate MKL_HOME for your system.  To use MKL, set MKL_HOME to point to your MKL installation location.
CMake Warning (dev) at /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:438 (message):
  The package name passed to `find_package_handle_standard_args` (OpenMP_C)
  does not match the name of the calling package (OpenMPFixed).  This can
  lead to problems in calling code that expects `find_package` result
  variables (e.g., `_FOUND`) to follow a certain pattern.
Call Stack (most recent call first):
  cmake/patched-cmake-modules/FindOpenMPFixed.cmake:408 (find_package_handle_standard_args)
  cmake/hanjianwei/FindMKL.cmake:194 (find_package)
  cmake/3rdPartyTools.cmake:219 (find_package)
  CMakeLists.txt:191 (include)
This warning is for project developers.  Use -Wno-dev to suppress it.

CMake Warning (dev) at /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:438 (message):
  The package name passed to `find_package_handle_standard_args` (OpenMP_CXX)
  does not match the name of the calling package (OpenMPFixed).  This can
  lead to problems in calling code that expects `find_package` result
  variables (e.g., `_FOUND`) to follow a certain pattern.
Call Stack (most recent call first):
  cmake/patched-cmake-modules/FindOpenMPFixed.cmake:408 (find_package_handle_standard_args)
  cmake/hanjianwei/FindMKL.cmake:194 (find_package)
  cmake/3rdPartyTools.cmake:219 (find_package)
  CMakeLists.txt:191 (include)
This warning is for project developers.  Use -Wno-dev to suppress it.

CMake Warning (dev) at /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:438 (message):
  The package name passed to `find_package_handle_standard_args`
  (OpenMP_Fortran) does not match the name of the calling package
  (OpenMPFixed).  This can lead to problems in calling code that expects
  `find_package` result variables (e.g., `_FOUND`) to follow a certain
  pattern.
Call Stack (most recent call first):
  cmake/patched-cmake-modules/FindOpenMPFixed.cmake:408 (find_package_handle_standard_args)
  cmake/hanjianwei/FindMKL.cmake:194 (find_package)
  cmake/3rdPartyTools.cmake:219 (find_package)
  CMakeLists.txt:191 (include)
This warning is for project developers.  Use -Wno-dev to suppress it.

-- Could NOT find MKL (missing: MKL_INTERFACE_LIBRARY MKL_GFORTRAN_INTERFACE_LIBRARY MKL_GNU_THREADING_LIBRARY MKL_CORE_LIBRARY MKL_WORKS MKL_FORTRAN_WORKS)
-- Cannot search for FFTW Fortran headers because the serial headers were not found
-- Could NOT find FFTW (missing: FFTW_LIBRARY_SERIAL FFTW_WORKS FFTW_INCLUDES_SERIAL FFTW_FORTRAN_WORKS FFTW_LIBRARY_MPI FFTW_INCLUDES_MPI FFTW_MPI_WORKS)
-- Failed to find NetCDF interface for F77 (NetCDF_INCLUDES_F77 = NetCDF_INCLUDES_F77-NOTFOUND, NetCDF_LIBRARIES_F77 = NetCDF_LIBRARIES_F77-NOTFOUND)
-- Failed to find NetCDF interface for F90 (NetCDF_INCLUDES_F90 = NetCDF_INCLUDES_F90-NOTFOUND, NetCDF_LIBRARIES_F90 = NetCDF_LIBRARIES_F90-NOTFOUND)
-- Could NOT find XBLAS (missing: XBLAS_LIBRARY XBLAS_C_WORKS XBLAS_FORTRAN_WORKS)
-- A library with BLAS API not found. Please specify library location.
-- LAPACK requires BLAS
-- A library with LAPACK API not found. Please specify library location.
-- The ARPACK library was not found.  Please set ARPACK_LIBRARY to point to it. (missing: ARPACK_LIBRARY ARPACK_WORKS)
-- Could NOT find PnetCDF (missing: PnetCDF_LIBRARY PnetCDF_INCLUDE_DIR PnetCDF_WORKS)
-- Could not find some or all of the five main APBS libraries. Please set APBS_GENERIC_LIB, APBS_ROUTINES_LIB,
APBS_PMGC_LIB, APBS_MG_LIB, and APBS_MALOC_LIB to point to the correct libraries (missing: APBS_API_LIB APBS_ROUTINES_LIB APBS_MG_LIB APBS_PMGC_LIB APBS_GENERIC_LIB APBS_MALOC_LIB APBS_WORKS APBS_INCLUDES)
-- Could NOT find JNI (missing: JAVA_AWT_LIBRARY JAVA_INCLUDE_PATH JAVA_INCLUDE_PATH2 JAVA_AWT_INCLUDE_PATH)
-- Could NOT find PUPIL (missing: PUPIL_MAIN_LIB PUPIL_BLIND_LIB PUPIL_TIME_LIB JNI_FOUND PUPIL_WORKS)
-- Could NOT find LIO (missing: LIO_G2G_LIBRARY LIO_AMBER_LIBRARY LIO_WORKS)
-- Could NOT find PLUMED (missing: PLUMED_LIBRARY PLUMED_KERNEL_LIBRARY PLUMED_INCLUDES PLUMED_WORKS) (Required is at least version "2.5")
-- Checking for Python package mpi4py -- not found
-- Could NOT find Boost (missing: Boost_INCLUDE_DIR thread system program_options iostreams regex timer chrono filesystem graph)
-- Could NOT find MBX (missing: MBX_DIR)
-- Could not find MBX.  To locate it, add its install dir to the prefix path.
-- Could NOT find tng_io (missing: tng_io_DIR)
-- Could not find tng_io.  To locate it, add its install dir to the prefix path.
-- Cannot find PLUMED.  You will still be able to load it at runtime.  If you want to link it at build time, set PLUMED_ROOT to where you installed it.
-- Generating amber source scripts
-- Configuring subdirs...
-- FFTW: compiler supports stack alignment: TRUE
-- netcdf-fortran: Detected TS29113 support in Fortran compiler
-- Reticulating splines...
If you can't see the following build report, then you need to turn off COLOR_CMAKE_MESSAGES
请问上面这个错误有哪位大佬能帮忙看一下是什么原因啊?另外上面信息显示的Could NOT find内容是不是要单独安装啊,比如安装好之后才能安装AMBER20?
但是我用YUM装了FFTW等,装完之后再运行CMAKE,还是显示Could NOT find 啊,?
还是AMBER20如果正常安装的话,这些库会自动安装?(MKL我知道是要单独安装的)
上面显示缺失的库文件其实系统里面都有,设置环境变量还是不行

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发表于 Post on 2022-4-27 22:17:03 | 只看该作者 Only view this author
robert2005 发表于 2022-4-1 17:32
还是说安装AMBER,必须用GCC9或者以上的版本才能编译并行版,如果用GNU编译器的话?

回一下坑,我最近安装amber的cuda版本会提示我gcc版本不能高于8

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发表于 Post on 2023-8-24 10:19:47 | 只看该作者 Only view this author
tanshy 发表于 2020-10-23 21:27
求问老师在并行安装时出现如下报错,是什么原因?

[ 68%] Linking CXX shared library libcpptraj_mpi ...

请问,您解决这个问题了吗?

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发表于 Post on 2023-8-24 22:12:36 | 只看该作者 Only view this author
阿志 发表于 2023-8-24 10:19
请问,您解决这个问题了吗?

尝试下这个方法?Amber22和AmberTools23的编译

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发表于 Post on 2024-6-13 19:28:49 | 只看该作者 Only view this author
puzhongji 发表于 2020-5-19 16:55
第一步,下载
http://bbs.keinsci.com/thread-307-1-1.html
到这个帖子下载ambertools20

下载的那个帖子权限不够看不到,请问能在这里重新发一下吗?目前AmberTools24安装不上,十分需要低版本的安装包

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