ABINIT Discussion Forums

maybe using MPI I/O for wavefunction files will help decrease the dramatic memory utilization by one processor... Thanks, I will look at that. Here are more details : in STATUS files, one of the last functions called is vtowfk which call lobpcgccwf. This last one crashed when calling zgemm which is...

Hi everyone, thanks in advance for your advices. My KSS calculation ended while writing the WFK file (this is the tail of the .log file) : ----iterations are completed or convergence reached---- outwf : write wavefunction to file pSSxo_DS1_WFK -P-0000 leave_test : synchronization done... ----- The s...