Parallel computations of chemical equilibrium in chemical flooding software

An efficient parallelized version of DQCHEM2.0 software was developed by parallelizing one segment used to compute chemical equilibrium. Two domain decomposition methods were compared. One decomposes the domain using a given subdomain size defined by the number of grid cells in a subdomain and each CPU may compute more than one subdomain. The other method decomposes the domain by the number of CPUs used with one CPU per subdomain. The first method has better load balancing while the second method has less data transfer time. The message passing interface was used to transfer data in the program. The test results show the better efficiency of the parallelization. The acceleration ratio of eight CPU reaches 6.4. The two domain decomposition methods are suitable for different conditions.