[pengge@login ~]$ srun -N 1 -n 1 -p 3080ti hostname
srun: error: Insufficient balance
srun: error: Unable to allocate resources: Unspecified error

原因: 用户帐户欠费

conda 环境下 python37 安装 rdkit 报错

python dataQA.py
Traceback (most recent call last):
  File "dataQA.py", line 5, in <module>
    from rdkit import Chem
  File "/data/home/caixia/.conda/envs/haveRDKit/lib/python3.7/site-packages/rdkit/__init__.py", line 2, in <module>
    from .rdBase import rdkitVersion as __version__
ImportError: /lib64/libstdc++.so.6: version `GLIBCXX_3.4.21' not found (required by /data/home/caixia/.conda/envs/haveRDKit/lib/python3.7/site-packages/rdkit/rdBase.so)

解决方法:

conda install libgcc
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/data/home/caixia/.conda/envs/haveRDKit/lib
python dataQA.py

error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory

解决方法

module load mkl
或从pwmat提交脚本里找加载的是哪一个版本mkl