GRID |
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| GRID_DIMENSIONS 128 128 128
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| Specify the number of grid points (not all grid points are allowed)
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| This optional keyword expects precisely 3 integers. Default value: 128 128 128
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N_LOOP |
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| N_LOOP 100
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| Number of pw_transfers (backward&forward) being timed
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| This optional keyword expects an integer. Default value: 100
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PW_GRID |
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| PW_GRID NS-FULLSPACE
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| What kind of PW_GRID should be employed
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| This optional keyword expects a keyword. Default value: NS-FULLSPACE
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| valid keywords: SPHERICAL : - not tested
NS-FULLSPACE : tested
NS-HALFSPACE : - not tested
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PW_GRID_LAYOUT_ALL |
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| PW_GRID_LAYOUT_ALL
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| loop overal all PW_GRID_LAYOUTs that are compatible with a given number of CPUs
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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DEBUG |
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| DEBUG
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| Do the FFT in debug mode in all cases
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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PW_GRID_LAYOUT |
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| PW_GRID_LAYOUT
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| Expert use only, leave the default...Can be used to set the distribution for ray-distributed FFT.
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| This optional keyword expects precisely 2 integers. Default value: -1 -1
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PW_GRID_BLOCKED |
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| PW_GRID_BLOCKED FREE
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| Expert use only, leave the default...Can be used to set the distribution in g-space for the pw grids and their FFT.
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| This optional keyword expects a keyword. Default value: FALSE
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| valid keywords: FREE : CP2K will select the optimal value
TRUE : blocked
FALSE : not blocked
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