Requests for technical support from the VASP group should be posted in the VASP-forum.

ML MCONF

From Vaspwiki
(Redirected from ML FF MCONF)
Jump to navigation Jump to search

ML_MCONF = [integer]
Default: ML_MCONF = 1500 

Description: This tag sets the maximum number of structures stored in memory which are used for training in the machine learning force field method.


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_MCONF. This flag sets also the maximum number of rows for the design matrix, which is usually a huge matrix. The design matrix is 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. So 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 to 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

Examples that use this tag


ML_LMLFF, ML_MCONF_NEW, ML_MB