| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
MOTION /
TMCALL_CONF_FILE_NAME {String} |
|
| file name for printing every single calculated configuration (e.g. for fitting). | |
| This keyword cannot be repeated and it expects precisely one string. |
DOT_TREE {Word} |
|
| file name for GrapgViz dot file | |
| This keyword cannot be repeated and it expects precisely one word. | |
ENERGY_FILE_NAME {Word} |
|
| input file name for the exact potential energy calculation. | |
| This keyword cannot be repeated and it expects precisely one word. |
ESIMATE_ACC_PROB {Logical} |
|
| set the estimation of the acceptance probability using run time information of the energy | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.TRUE. |
GROUP_ANLYSIS_NR {Integer} |
|
| amount of groups (cores) for analysing the configurations | |
| This keyword cannot be repeated and it expects precisely one integer. | |
The lone keyword defaults to
1 |
|
Default value:
1 |
GROUP_CC_SIZE {Integer} |
|
| amount of of CPUs per group for configurational change | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
GROUP_ENERGY_NR {Integer} |
|
| amount of groups for exact energy calculation | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
GROUP_ENERGY_SIZE {Integer} |
|
| amount of CPUs per group for energy calculation | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
INFO_OUT_STEP_SIZE {Integer} |
|
| the number the amount of calculated configurations between to output printings. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
MOVE_CENTER_OF_MASS {Logical} |
|
| Moves the center of mass of defined molecules (in volume moves) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
NR_TEMPERATURE {Integer} |
|
| the number of different temperature for parallel tempering | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
NUM_MC_ELEM {Integer} |
|
| the minimum Markov Chain elements, to be sampled | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
NUM_MV_ELEM_IN_CELL {Integer} |
|
| the number of elements (atoms or molecules) moves in cell or sub box.if 0 all elements are moved once in a MC move | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
PRESSURE {Real} |
|
| enables NPT calculation with specified constant pressure [bar] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
PRINT_CELL {Logical} |
|
| printing the cell vectors of the Markov Chain elements | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PRINT_COORDS {Logical} |
|
| printing coordinates of the Markov Chain elements | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_DIPOLE {Logical} |
|
| enables the calculation and printing the exact cell dipoles (only for QS methods) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PRINT_ENERGIES {Logical} |
|
| printing the different calculated energies (approximated, scf and exact) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PRINT_FORCES {Logical} |
|
| printing forces of the Markov Chain elements | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PRINT_ONLY_ACC {Logical} |
|
| printing only accepted elements of the Markov Chain. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_TEST_OUTPUT {Logical} |
|
| printing different values for regtest comparison | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
RESTART_IN {Word} |
|
| if existing use the last restart file | |
| This keyword cannot be repeated and it expects precisely one word. | |
RESTART_OUT {Integer} |
|
| Defines the frequency to write restart files. If no frequency is specified (lone keyword) the restart file is written at the end (only). If the value is 0, no restart file is written at all. The frequency specifies is related to the calculated Markov chain elements | |
| This keyword cannot be repeated and it expects precisely one integer. | |
The lone keyword defaults to
-9 |
|
Default value:
-1 |
RESULT_LIST_IN_MEMORY {Logical} |
|
| enables the storing of the whole Markov Chain | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.FALSE. |
RND_DETERMINISTIC {Integer} |
|
| the initialisation number for the random number generator | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
SPECULATIVE_CANCELING {Logical} |
|
| enables or disables the speculative canceling. If we have further knowledge of acceptance probabilities using parent acceptance or the estimated energy. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.TRUE. |
SUB_BOX {Real} ... |
|
| specifies the size ot the sub box. Standard moves only within subbox of random position, to compensate the potential difference of the approximate potential. | |
| This keyword cannot be repeated and it expects a list of reals. | |
Default value:
-1.00000000E+000 |
TASK_TYPE {Word} |
|
| Select specialized types. Selectable:IDEAL_GAS (constant configuration energy E=0.0), | |
| This keyword cannot be repeated and it expects precisely one word. | |
TEMPERATURE {Real} ... |
|
| one temperature OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE | |
| This keyword cannot be repeated and it expects a list of reals. | |
Default value:
3.30000000E+002 |
USE_SCF_ENERGY_INFO {Logical} |
|
| enables or disables the usage of SCF energy information for estimating the acceptance probability. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
VOLUME_ISOTROPIC {Logical} |
|
| volume move is equal in each direction | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
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