[DFTB-Plus-User] Running DFTB+ with XTB (tblite)
Francesca Lønstad Bleken
francesca.l.bleken at sintef.no
Thu Feb 1 15:21:41 CET 2024
Hi,
I am testing out the possibility of running DFTB+ with XTB in parallel. Unfortunately I have issues, starting with a direct segmentation fault and absolutely no output when I try to run in parallel.
When running on only one cpu I do not have any issues.
I have installed using conda and mamba on a supercomputer using the *=mpi_* option and I did not get any specific errors or warnings from that.
I have pasted the dftb_in.hsd below, and would be grateful if anyone knowledgeable could confirm or deny if this at least should work in theory.
Best regards,
Francesca
--------------start dftb_in.hsd (sorry that it is so long)----------
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0.9995529601524625 0.2199769079710355 0.2556887378629121
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0.8021896305640610 0.3343136392720616 0.8982477689083581
0.1044317107499571 0.8689402711022645 0.0140414886185262
0.4682164835565050 0.3181663775053287 0.9763819426661041
}
Hamiltonian = xTB {
Method = "GFN2-xTB"
KPointsAndWeights = SupercellFolding {
1 0 0
0 1 0
0 0 1
0.5 0.5 0.5
}
}
Driver = VelocityVerlet{
TimeStep [fs] = 2.0
Thermostat = NoseHoover {
Temperature [Kelvin] = 400
CouplingStrength [cm^-1] = 3200
}
Steps = 20
MovedAtoms = 1:-1
MDRestartFrequency = 5
}
Options {
WriteDetailedXML = Yes
WriteResultsTag = Yes
WriteDetailedOut = Yes
}
ParserOptions {
ParserVersion = 12
}
Parallel{
UseOmpThreads = Yes
}
--- end of file ---
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