# TMC parallel tempering run WITHOUT analysis
# creating an trajectory
# later the ana "restart" without restart file is tested
&GLOBAL
  PRINT_LEVEL LOW
  PROGRAM TMC
  PROJECT H2O_TMC
  RUN_TYPE TMC
  #TRACE
  WALLTIME 00:10:25
&END GLOBAL

&MOTION
  &TMC
    ENERGY_FILE_NAME H2O.inp
    ESIMATE_ACC_PROB .TRUE.
    GROUP_ANALYSIS_NR 1
    GROUP_CC_SIZE 0
    GROUP_ENERGY_NR 1
    GROUP_ENERGY_SIZE 1
    INFO_OUT_STEP_SIZE 100
    NR_TEMPERATURE 3
    NUM_MC_ELEM 50
    NUM_MV_ELEM_IN_CELL 0
    PRESSURE 1.0
    #PRINT_DIPOLE          .TRUE.  # (classical) dipoles are not provided without analysis
    PRINT_CELL .TRUE.
    PRINT_COORDS .TRUE.
    PRINT_ENERGIES .TRUE.
    PRINT_FORCES .TRUE.
    PRINT_ONLY_ACC .TRUE.
    PRINT_TEST_OUTPUT
    RESTART_IN
    RESTART_OUT  # create a TMC restart file
    RND_DETERMINISTIC 42
    SPECULATIVE_CANCELING .TRUE.
    TEMPERATURE 300 460
    &MOVE_TYPE ATOM_TRANS
      INIT_ACC_PROB 0.2
      PROB 1
      SIZE 0.05
    &END MOVE_TYPE
    &MOVE_TYPE MOL_TRANS
      PROB 1
      SIZE 0.1
    &END MOVE_TYPE
    &MOVE_TYPE MOL_ROT
      PROB 1
      SIZE 4
    &END MOVE_TYPE
    &MOVE_TYPE PT_SWAP
      PROB 3
    &END MOVE_TYPE
    &MOVE_TYPE VOL_MOVE
      PROB 1
      SIZE 0.1
    &END MOVE_TYPE
  &END TMC
&END MOTION
