ML MB

ML_FF_MB_MB = [integer]
Default: ML_FF_MB_MB = 1500 

Description: This flag sets the maximum number of local configurations (basis sets) describing the many-body interactions in the machine learning force field method.

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The default value is usually a safe value but should be set to a higher value as soon as it is reached. When this happens the code stops and gives an error instructing to increase ML_FF_MB_MB. This flag sets alse the maximum number of columns for the design matrix, which is usually a huge matrix. The design matrix is has to be allocated statically at the beginning of the program, since several parts of the code use MPI shared memory and dynamic reallocation of these arrays can cause severe problems on some systems, most of the main arrays are statically allocated in the code. An estimate of the design matrix and all other large arrays is printed out the ML_LOGFILE before allocation. The design matrix is fully distributed in a block cyclic fashion for scaLAPACK and should almost perfectly linearly scale with the number of used processors.

Related Tags and Sections

ML_FF_LMLFF, ML_FF_MCONF

Examples that use this tag

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