Comments (6)
I will look at that as soon as I can get a working example. This seems to be something critical.
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Nahh!
I don't think it's critical
If the user knows what is going on there are no issues.
The parallel implementation runs well when the three lambdas are declared, say:
[lambdas]
1.0 0.0 0.0
In "principle" it should be an easy fix.
Will send you an e-mail in a little while with a crashing example.
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Can someone please check if this still exists in the current master version? Otherwise I will close this.
from qsource.
This is still an issue in the current master (test cases attached).
issue11.zip
Wrong inputs fail with major segmentation violation.
Proposed fix would be a check of the number of lambda states in .inp and .fep, if they mismatch kill the calculation.
Warning, this will not work with the qdyn5_r8 binary, because the setting of all precision values to default r8 breaks the reading in of restart files with mismatched precision, or old restarts. Build a debug binary to test it.
from qsource.
This issue is fixed in one of my experimental versions now, by testing the number of states defined in the input against the number in the FEP file, aborting the program if they don't match 08ebaad
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Closed because of the previous fix
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Related Issues (20)
- Bug report on use of soft_pairs larger than 6. HOT 1
- Input file parsing bug HOT 2
- Parsing of torsion parameters HOT 3
- Order of energy files in qfep input changes results
- Compiler dependent crashes HOT 2
- Hanoch Senderowitz problem using qfep on .en files with more than 1000000 steps HOT 4
- Ever seen and orte_init error on running qdynp? HOT 2
- Single precision builds fail test suite HOT 4
- Hard coded limits in qprep and qatom
- qcalc: qangle energies too high HOT 4
- restraints to out of bounds atoms will set the restraints energy to infinity HOT 2
- QPREP: Solvent Recognition HOT 6
- Option to choose random number seed from system random number generator HOT 1
- Qdyn6p mpi error trying on intel and openmpi HOT 1
- qcalc qatom arrays HOT 1
- Milestones HOT 6
- QFEP is broken, with too many files HOT 4
- -static-intel instead of -i-static which is deprecated.
- Parallel: Shake Error after couple minutes. Serial: No error. HOT 6
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