[Pw_forum] Writing output files in parallel

[Paolo Giannozzi]

jtmullen at ncsu.edu wrote:

> I am interested in modifying my local copy of espresso to write some data
> being calculated across multiple processors in much the same manner as the
> output wfc* (* = 1,2,3,4,..., N) files from an SCF calculation. Can
> someone point me to the relevant code in v4.0.1 which writes the
> wavefunction information to the "prefix.wfc*" file? 

At the end of the calculation? look for "pw_writefile", in
PW/pw_restart.f90 . During the calculation, wavefunctions
are accessed/read/written all the time. Look for "iunwfc",
"davcio", "get_buffer", "save_buffer". The latter routines
read/write to file or to memory, depending on the options

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy