Added the config file for kokkos testing and enabled logging for the output of the failed runs
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33
tools/regression-tests/config_kokkos.yaml
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33
tools/regression-tests/config_kokkos.yaml
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---
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lmp_binary: ""
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nprocs: "4"
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args: "-cite none -k on g 1 -sf kk -pk kokkos newton on neigh half"
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mpiexec: "mpirun"
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mpiexec_numproc_flag: "-np"
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tolerance:
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PotEng:
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abs: 1e-4
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rel: 1e-7
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TotEng:
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abs: 1e-4
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rel: 1e-7
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Press:
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abs: 1e-4
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rel: 1e-7
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Temp:
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abs: 1e-4
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rel: 1e-7
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E_vdwl:
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abs: 1e-3
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rel: 1e-7
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overrides:
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in.rigid.tnr:
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Temp:
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abs: 1e-3
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rel: 1e-5
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Press:
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abs: 1e-2
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rel: 1e-4
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nugget: 1.0
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epsilon: 1e-16
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