标题: Ambertools19的MPI版安装问题 [打印本页] 作者Author: HZW 时间: 2021-2-3 21:31 标题: Ambertools19的MPI版安装问题 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
作者Author: 牧生 时间: 2021-2-3 22:02
注意最后一句话
This is expected if you do not have Amber18