&GLOBAL
  PREFERRED_DIAG_LIBRARY SL
  PRINT_LEVEL low
  PROJECT H2O-1_non-ortho_grid_dgemm
  RUN_TYPE MD
  &GRID
    APPLY_CUTOFF no
    BACKEND DGEMM
  &END GRID
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE npt_i
    STEPS 3
    TEMPERATURE 300.0
    TIMESTEP 0.1
    &BAROSTAT
    &END BAROSTAT
    &THERMOSTAT
      REGION massive
      TYPE CSVR
      &CSVR
        TIMECON [fs] 10.0
      &END CSVR
    &END THERMOSTAT
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR analytical
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 280
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
      ALPHA_BETA_GAMMA 90.0 92.0 90.0
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
      H   0.000000   -0.757136    0.520545
      H   0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
