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

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