Ambertools19的MPI版安装问题

HZW

具体问题如下：
make[2]: Entering directory `/share/home/yhliu/hzw/amber18/AmberTools/src'
(cd parmed && PYTHONPATH=/share/home/yhliu/hzw/amber18/lib/python3.8/site-packages /share/home/yhliu/anaconda3/bin/python3 setup.py install -f --prefix=/share/home/yhliu/hzw/amber18 > build.log)
warning: no files found matching 'versioneer.py'
cc1plus: warning: command line option 鈥Wstrict-prototypes鈥is valid for C/ObjC but not for C++ [enabled by default]
cc1plus: warning: command line option 鈥Wstrict-prototypes鈥is valid for C/ObjC but not for C++ [enabled by default]
build/bdist.linux-x86_64/egg/parmed/utils/netcdf.py:770: SyntaxWarning: "is not" with a literal. Did you mean "!="?
  if typecode is not 'c':
zip_safe flag not set; analyzing archive contents...
parmed.amber.__pycache__._rdparm.cpython-38: module references __file__
parmed.modeller.__pycache__.standardtemplates.cpython-38: module references __file__
parmed.utils.__pycache__.six.cpython-38: module references __path__
/share/home/yhliu/hzw/amber18/lib/python3.8/site-packages/ParmEd-3.2.0-py3.8-linux-x86_64.egg/parmed/utils/netcdf.py:770: SyntaxWarning: "is not" with a literal. Did you mean "!="?
  if typecode is not 'c':
(cd mmpbsa_py && make parallel)
make[3]: Entering directory `/share/home/yhliu/hzw/amber18/AmberTools/src/mmpbsa_py'
/share/home/yhliu/anaconda3/bin/python3 setup.py install -f --par --prefix=/share/home/yhliu/hzw/amber18 --install-scripts=/share/home/yhliu/hzw/amber18/bin
Building mpi4py... This may take a few minutes.
Error in mpi4py install. Check mpi4py_install.log
make[3]: [parallel] Error 1 (ignored)
make[3]: Leaving directory `/share/home/yhliu/hzw/amber18/AmberTools/src/mmpbsa_py'
make[2]: Leaving directory `/share/home/yhliu/hzw/amber18/AmberTools/src'

Installation of AmberTools19 MPI is complete at Wed Feb  3 21:12:48 CST 2021.

make[1]: Leaving directory `/share/home/yhliu/hzw/amber18/AmberTools/src'
==============================================================
/share/home/yhliu/hzw/amber18/src/Makefile not found, or -noamber was set.
This is expected if you do not have Amber18.

而且bin目录下没有.py程序

牧生

注意最后一句话
This is expected if you do not have Amber18

只要bashrc中路径正确，输入命令antechamber能正常输出很多信息，应该就没问题

HZW

但是mpi4y没装上，而且bin路径下没有tleap

pwzhou

HZW 发表于 2021-2-3 22:33
但是mpi4y没装上，而且bin路径下没有tleap

看看mpi4py_install.log里面的报错信息
另外就是安装并行版本之前必须先把串行的安装好，tleap属于串行编译出来的

HZW

好的，谢谢