File: config_valgrind.yaml

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---
  lmp_binary: ""
  nprocs: "1"
  args: "-cite none"
  mpiexec: "mpirun valgrind --leak-check=full --show-leak-kinds=all --track-origins=yes"
  mpiexec_numproc_flag: "-np"
  tolerance:
    PotEng:
      abs: 1e-4
      rel: 1e-7
    TotEng:
      abs: 1e-4
      rel: 1e-7
    Press:
      abs: 1e-4
      rel: 1e-7
    Temp:
      abs: 1e-4
      rel: 1e-7
    E_vdwl:
      abs: 1e-3
      rel: 1e-7
  overrides:
    in.rigid.tnr:
      Temp:
        abs: 1e-3
        rel: 1e-5
      Press:
        abs: 1e-2
        rel: 1e-4

  nugget: 1.0
  epsilon: 1e-16