Abstract: A molecular dynamics computation device includes a processor that executes a procedure. The procedure includes: executing machine learning of a first force field for predicting energy for an input structure using, as training data, a structure of a coarse-grained model resulting from coarse-graining an all-atom model sampled by molecular dynamics computation based on an all-atom force field and an energy corresponding to the all-atom model structure; and computing molecular dynamics of a coarse-grained model based on a second force field obtained by combining the first force field that has been subjected to machine learning and an energy based on a coarse-grained model structure.

Abstract: A non-transitory computer-readable recording medium stores a calculation program. The calculation program causes a computer to execute a process comprising: dividing a problem matrix that corresponds to a linear equation, which has a plurality of vertices that corresponds to a plurality of variables of the linear equation, into a plurality of regions; executing, for the plurality of regions, processing of dividing one region of the problem matrix into a plurality of subproblem matrices by applying block coloring to the one region, and allocating a same color to subproblem matrices that have no dependency relationship of each other among the plurality of subproblem matrices; and calculating solutions of the plurality of variables of the linear equation by executing an iteration method for each of the subproblem matrices to which the same color is allocated.

Abstract: A non-transitory computer-readable recording medium stores an information processing program for causing a computer to execute processing including: acquiring first data that enables, for each of non-zero elements included in multidimensional tensor data, specification of a combination of a value of the element and an index of each dimension that indicates a position of the element; generating, on the basis of the acquired first data, second data that enables specification of a plurality of groups obtained by grouping each of the combinations such that the combinations with indexes that overlap with each other are included in different groups; and performing, on the basis of the generated second data, matricized tensor times khatri-rao product (MTTKRP) processing by setting each combination of a plurality of combinations included in the group as a target of parallel processing in the MTTKRP processing related to the tensor data.

Abstract: A non-transitory computer-readable recording medium having stored therein an arithmetic processing program for causing an arithmetic processing device, which is configured to perform a vector operation on a plurality of pieces of data by using a hash table, to execute a process, the process includes: calculating a plurality of hash values from a plurality of keys that correspond to a plurality of pieces of operation-target data; detecting a conflict between the plurality of calculated hash values through execution of a conflict detection instruction; performing a vector operation on a piece of data whose hash value is conflict-free among the plurality of pieces of operation-target data; and reflecting a result of the operation in the hash table together with the key.