Dear all:
According to https://developer.nvidia.com/blog/accelerated-molecular-simulation-using-deep-potential-workflow-with-ngc/ this page. Here is something wrong.
- AIMD simulation. from this page the command line is
cp.x < c.md98.cp.in
but in this github resporisty, there has not c.md98.cp.in. But I can run the SC21_DP_Tutorial/AIMD/QE/run.sh to finish the AIMD simulation.
- Training data preparation
After run python3 logtodata.py, the follwing is problem
/SC21_DP_Tutorial/AIMD/QE$ python3 logtodata.py /usr/lib/python3/dist-packages/requests/__init__.py:89: RequestsDependencyWarning: urllib3 (2.0.2) or chardet (3.0.4) doesn't match a supported version! warnings.warn("urllib3 ({}) or chardet ({}) doesn't match a supported " Traceback (most recent call last): File "logtodata.py", line 3, in <module> d_log = dpdata.LabeledSystem('graphene', fmt = 'qe/cp/traj') File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/system.py", line 281, in __init__ self.from_fmt( File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/system.py", line 318, in from_fmt return self.from_fmt_obj(load_format(fmt), file_name, **kwargs) File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/system.py", line 1162, in from_fmt_obj data = fmtobj.from_labeled_system(file_name, **kwargs) File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/plugins/qe.py", line 22, in from_labeled_system data, cs = dpdata.qe.traj.to_system_data( File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/qe/traj.py", line 196, in to_system_data data["coords"], csteps = load_data( File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/qe/traj.py", line 132, in load_data with open(fname) as fp: FileNotFoundError: [Errno 2] No such file or directory: 'graphene.pos'
How to fix this problem.
Dear all:
According to https://developer.nvidia.com/blog/accelerated-molecular-simulation-using-deep-potential-workflow-with-ngc/ this page. Here is something wrong.
cp.x < c.md98.cp.inbut in this github resporisty, there has not c.md98.cp.in. But I can run the SC21_DP_Tutorial/AIMD/QE/run.sh to finish the AIMD simulation.
After run python3 logtodata.py, the follwing is problem
/SC21_DP_Tutorial/AIMD/QE$ python3 logtodata.py /usr/lib/python3/dist-packages/requests/__init__.py:89: RequestsDependencyWarning: urllib3 (2.0.2) or chardet (3.0.4) doesn't match a supported version! warnings.warn("urllib3 ({}) or chardet ({}) doesn't match a supported " Traceback (most recent call last): File "logtodata.py", line 3, in <module> d_log = dpdata.LabeledSystem('graphene', fmt = 'qe/cp/traj') File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/system.py", line 281, in __init__ self.from_fmt( File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/system.py", line 318, in from_fmt return self.from_fmt_obj(load_format(fmt), file_name, **kwargs) File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/system.py", line 1162, in from_fmt_obj data = fmtobj.from_labeled_system(file_name, **kwargs) File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/plugins/qe.py", line 22, in from_labeled_system data, cs = dpdata.qe.traj.to_system_data( File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/qe/traj.py", line 196, in to_system_data data["coords"], csteps = load_data( File "/home/yizhou/.local/lib/python3.8/site-packages/dpdata/qe/traj.py", line 132, in load_data with open(fname) as fp: FileNotFoundError: [Errno 2] No such file or directory: 'graphene.pos'How to fix this problem.