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mm_run failing for multi chain file 4tlt when project was created with --predict_ssweight_from_fasta switch #37

@ftclark3

Description

@ftclark3

awsem_create 4tlt
awsem_run 4tlt --platform CUDA --steps 100 --tempStart 400 --tempEnd 400
OK

awsem_create 4tlt --predict_ssweight_from_fasta
awsem_run 4tlt --platform CUDA --steps 100 --tempStart 400 --tempEnd 400
FAILS

where forces_setup.py instructs it to use single memory

strange but probably not too hard to trace the source of the error

Edit: added traceback

using force setup file from /home/fc36/openawsem/4tlt_single_memory/no_reset/again/carlos_master_backup/4tlt/forces_setup.py
Traceback (most recent call last):
  File "/home/fc36/miniforge3/envs/openawsem310/bin/awsem_run", line 33, in <module>
    sys.exit(load_entry_point('openawsem', 'console_scripts', 'awsem_run')())
  File "/home/fc36/openawsem/openawsem/scripts/mm_run.py", line 291, in main
    run(args)
  File "/home/fc36/openawsem/openawsem/scripts/mm_run.py", line 91, in run
    myForces = forces.set_up_forces(oa, submode=args.subMode, contactParameterLocation=parametersLocation)
  File "/home/fc36/openawsem/4tlt_single_memory/no_reset/again/carlos_master_backup/4tlt/forces_setup.py", line 20, in set_up_forces
    basicTerms.rama_ssweight_term(oa, k_rama_ssweight=2*8.368),
  File "/home/fc36/openawsem/openawsem/functionTerms/basicTerms.py", line 273, in rama_ssweight_term
    ramaSS.addTabulatedFunction("ssweight", Discrete2DFunction(2, oa.nres, ssweight.flatten()))
  File "/home/fc36/miniforge3/envs/openawsem310/lib/python3.10/site-packages/openmm/openmm.py", line 16485, in __init__
    _openmm.Discrete2DFunction_swiginit(self, _openmm.new_Discrete2DFunction(*args))
openmm.OpenMMException: Discrete2DFunction: incorrect number of values

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