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看这个安装过程感觉有些疑惑，$AMBERHOME到底是指哪个路径啊？感觉一会是amber20_src/AmberTools/src???
后来又变成了amber20/AmberTools/src???
或者说安装之前的export是不必要的，不用定义，安装后程序自动定义为amber20/AmberTools/src???
但是这样的话，后期并行就怎么都无法安装成功。
另外还有就是把openmpi或mpich解压到哪个路径啊？
amber20/AmberTools/src???
amber20_src/AmberTools/src???
解压后是个什么形式？比如
amber20_src/AmberTools/src/openmpi???
官网网页上说
Some programs in Amber (e.g., pmemd, cpptraj, etc.) can be built and installed in their parallel MPI version. If you want to build and install these MPI programs, you will need to provide a MPI compiler like OpenMPI or MPICH. The OpenMPI and MPICH system installations provided by CentOS (i.e., through yum install) are known to be somehow incompatible with Amber20.
One recommendation is to download a recent version of OpenMPI at open-mpi.org, untar the distribution in amber20_src/AmberTools/src, and execute in that directory the configure_openmpi script. (Do this after you have done a serial install, and have sourced the amber.sh script in the installation folder to create an AMBERHOME environment variable.) Similar instructions apply to MPICH, (see mpich.org,) but at least one user has reported configuration problems with this on CentOS7.
是amber20_src/AmberTools/src
手册上说
cd $AMBERHOME/AmberTools/src
./configure_mpich <compiler>
但是装完串行后，$AMBERHOME已经是amber20了，不是amber20_src了啊？
这个是不是有点矛盾啊？
我在centos7和8上装了好几遍了，串行都还好，并行版都是一样的错误：
error: Cannot link MPI programs. Check your configuration!!!
哪位大佬知道什么原因吗？ |
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发表于 Post on 2022-3-31 10:22:27
