Hi,
trying to generate decoys for my system, but after some decoys have been correctly produced (like 10 or 100, depending on the HW/compiler combo) rosetta keeps running normally, a xxx.pdb.in_progress is there, but decoys are not generated anymore.
I suspected problems in my system, so I tried to generate decoys for the test in:
rosetta_documentation/docking/tutorial/examples/samplerun/
I run rosetta with the following line:
rosetta.gcc aa test _ -dock -dock_mcm -dock_rtmin -quiet -nstruct 1000 -fake_native -dock_pert 5 15 15 -spin -ex1 -ex2aro_only -unboundrot -s test.pdb > gcc.out
At decoy 120 rosetta stops generating new decoys, aatest_0120.pdb.in_progress is there, while rosetta keeps running at 100% cpu. After hours the last lines of the output are:
NEXT STRUCTURE: ./aatest_0120.pdb
[T/F OPT]Default FALSE value for [-flex_peptide]
initializing full atom coordinates
Instantiating PDInteractionGraph
Checking site constraints. Current score = 0. Filter level = 10
Checking site constraints. Current score = 0. Filter level = 10
Checking site constraints. Current score = 0. Filter level = 10
Instantiating PDInteractionGraph
Instantiating PDInteractionGraph
Instantiating PDInteractionGraph
Instantiating PDInteractionGraph
I also tried a icc build and different HWs, and I have similar behavior, so I assume the builds are ok. Anyone had similar problems ? Am I doing something wrong ?
Sorry for this continuous posting on the list, hope to get fast to reasonable control of rosetta and stop spamming.
Luigi
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