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[IMP-users] ReplicaExchange error



Hi,

I am getting an error when running multiple integrative modelling processes with pmi, in some cases this error came out:

[...]
------ simulated_annealing            False
------ simulated_annealing_maximum_temperature 5.0
------ simulated_annealing_maximum_temperature_nframes 20
------ simulated_annealing_minimum_temperature 1.0
------ simulated_annealing_minimum_temperature_nframes 100
------ stat_file_name_suffix          stat
------ write_initial_rmf              True
--- frame 0 score 850716.6597786957
--- writing coordinates
WARNING  No frames were saved to file "RestraintSaveLink1" even though objects were added.
WARNING  No frames were saved to file "HierarchySaveLink1" even though objects were added.Traceback (most recent call last):
 
File "modelling3_1.py", line 210, in <module>
    mc1.execute_macro()
  File "/aplic/noarch/software/imp/2.13.0-Python-3.7.4-GCCcore-8.3.0/lib64/python3.7/site-packages/IMP/pmi/macros.py", line 524, in execute_macro
    output.write_pdb_best_scoring(score)
  File "/aplic/noarch/software/imp/2.13.0-Python-3.7.4-GCCcore-8.3.0/lib64/python3.7/site-packages/IMP/pmi/output.py", line 500, in write_pdb_best_scoring
    exec(fh.read())
  File "<string>", line 2
    534.8805170496773]

In some other cases, all frames are correctly written to RMF but not the pdb_best_scoring models. I wonder if it is a simple lack of RAM memory, or lack of disk memory to write PDBs, or may be a combination of both things.

Thanks in advance,

Altair