Hi everyone,
I used the demo script to analyze lipid interactions for varying concentrations of PODG (diaglycerol).
For performance, I have deleted all water molecules in the xtc file before starting the PyLipId analysis.
For low concentrations (1%, 5%, 10%), everything works fine.
For higher concentrations (20%, 40%), I get the following error when analyzing the bound poses:
^MANALYZE BOUND POSES: 0%| | 0/19 [00:00<?, ?it/s]^MANALYZE BOUND POSES: 5%|▌ | 1/19 [2:15:25<40:37:47, 8125.95s/it]^MANALYZE BOUND POSES: 5%|▌ | 1/19 [2:15:26<40:37:49, 8126.06s/$
Traceback (most recent call last):
File "pylipid_demo_customized.py", line 105, in
n_top_poses=n_top_poses, n_clusters=n_clusters,
File "/home/orie4254/.conda/envs/mdaenv/lib/python3.7/site-packages/pylipid/api/api.py", line 1365, in analyze_bound_poses
[pose_info[bs_id] for bs_id in selected_bs_id], num_cpus=num_cpus, desc="ANALYZE BOUND POSES")
File "/home/orie4254/.conda/envs/mdaenv/lib/python3.7/site-packages/p_tqdm/p_tqdm.py", line 60, in p_map
result = list(generator)
File "/home/orie4254/.conda/envs/mdaenv/lib/python3.7/site-packages/p_tqdm/p_tqdm.py", line 49, in _parallel
for item in tqdm(map_func(function, *iterables), total=length, **kwargs):
File "/home/orie4254/.conda/envs/mdaenv/lib/python3.7/site-packages/tqdm/std.py", line 1180, in iter
for obj in iterable:
File "/home/orie4254/.conda/envs/mdaenv/lib/python3.7/site-packages/multiprocess/pool.py", line 748, in next
raise value
File "/home/orie4254/.conda/envs/mdaenv/lib/python3.7/site-packages/multiprocess/pool.py", line 431, in _handle_tasks
put(task)
File "/home/orie4254/.conda/envs/mdaenv/lib/python3.7/site-packages/multiprocess/connection.py", line 209, in send
self._send_bytes(_ForkingPickler.dumps(obj))
File "/home/orie4254/.conda/envs/mdaenv/lib/python3.7/site-packages/multiprocess/connection.py", line 396, in _send_bytes
header = struct.pack("!i", n)
struct.error: 'i' format requires -2147483648 <= number <= 2147483647
wlsong
