求助：Amber24安装报错

Zoeycta

各位大佬，小白在VM虚拟机的CentOscar7.6系统下安装Amber24时有以下报错：
************************************************************
Error: Amber requires at least g++-6.0
See https://ambermd.org/Installation.php for more info
************************************************************
--
CMake Error at cmake/VerifyCompilerConfig.cmake:30 (message):
Call Stack (most recent call first):
  cmake/AmberBuildSystem2ndInit.cmake:30 (include)
  CMakeLists.txt:110 (include)




-- Configuring incomplete, errors occurred!
See also "/sob/Amber24/amber24_src/build/CMakeFiles/CMakeOutput.log".


If errors are reported, search for 'CMake Error' in the cmake.log file.


If the cmake build report looks OK, you should now do the following:


    make install
    source /sob/Amber24/amber24/amber.sh


Consider adding the last line to your login startup script, e.g. ~/.bashrc

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但是已经根据网上教程对CentOs7.6内置gcc进行了升级，升级到11，需要更高级g++的报错仍然出现，无法进行./run_cmake命令安装，请问如何解决？
(base) [root@localhost build]# gcc --version
gcc (GCC) 11.2.1 20220127 (Red Hat 11.2.1-9)
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.  There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.


(base) [root@localhost build]# g++ --version
g++ (GCC) 11.2.1 20220127 (Red Hat 11.2.1-9)
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.  There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

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注：我是在跟着Sob分子动力学培训班中蛋白质-配体复合物例子一步步跟着操作的过程中发现使用acpype.py的时候虚拟机里没有AmberTools环境才想着安装AmberTools24的，奈何AmberTools24无法使用Conda,又下载不到更低版本的Amber，Amber24的安装过程和Sob在【新提醒】Amber14安装方法 - 分子模拟 (Molecular Modeling) - 计算化学公社 (keinsci.com)中的方法又不太一样。如果各位大佬能提供低版本AmberTools安装包，小白不胜感激。

sobereva

甭用acpype了，有了sobtop之后acpype已经没用处了
一律用sobtop（http://sobereva.com/soft/Sobtop）产生拓扑文件

Zoeycta

sobereva 发表于 2024-6-14 01:40
甭用acpype了，有了sobtop之后acpype已经没用处了
一律用sobtop（http://sobereva.com/soft/Sobtop）产生 ...

好的，谢谢卢老师

Huschein

1. 你没有具体指出cmake到底遇到了什么报错，不清不楚的，没法解决
2. 只要ambertools的话完全可以conda装

数据挖掘

Error: Amber requires at least g++-6.0   这提示你要升级g++版本。 建议使用gnu 13版本。scl enable gcc-toolset-13 bash

k64_cc

针对你现在的问题，需要在cmake的时候主动指定编译器，或者设置环境变量CXX=g++，CC=gcc

但是如果你需要ambertools，直接从conda-forge装就可以了。