1# single potential parallel tempering on 3 temperatures with swaps
2
3&GLOBAL
4  PROJECT H2O_TMC
5  PROGRAM TMC
6  RUN_TYPE TMC
7  PRINT_LEVEL LOW
8  #TRACE
9  WALLTIME 00:01:30
10&END GLOBAL
11&MOTION
12  &TMC
13      GROUP_ENERGY_SIZE 1
14      GROUP_ENERGY_NR 1
15      GROUP_CC_SIZE 0
16      NUM_MC_ELEM 100
17      ENERGY_FILE_NAME H2O.inp
18      NR_TEMPERATURE 3
19      TEMPERATURE 300 460
20      &MOVE_TYPE      ATOM_TRANS
21        SIZE          0.05
22        PROB          1
23        INIT_ACC_PROB 0.2
24      &END
25      &MOVE_TYPE      MOL_TRANS
26        SIZE          0.1
27        PROB          1
28      &END
29      &MOVE_TYPE      MOL_ROT
30        SIZE          4
31        PROB          1
32      &END
33      &MOVE_TYPE      PT_SWAP
34        PROB          3
35      &END
36      NUM_MV_ELEM_IN_CELL 0
37      RND_DETERMINISTIC 42
38      INFO_OUT_STEP_SIZE 1
39      RESTART_OUT 0
40      PRINT_ONLY_ACC .FALSE.
41      PRINT_TEST_OUTPUT
42  &END TMC
43&END MOTION
44