On 25/11/2022 12:59, Riccardo Piombo uniroma1 via users wrote:
Thanks to all for the replies,
Prof. Ceresoli I imagine that by "collecting" you mean what prof.
Giannozzi said: the coefficients are stored in binary files and you have
to manage them with a script
more exactly, "collected" = "all wavefunction coefficients in the same
file", as opposed to "distributed" across processors (their normal state
in parallel execution)
Paolo
as the one that you advised me. I think I'll take a look at your script,
by now I did some testing and saw that such a modification of the
local_dos.f90 file "works":
you define some variables
! store an identifier for each of the parallel processes
INTEGER :: process_Rank
! handle error codes
INTEGER :: ierror
!
CHARACTER(len=30) :: file_name1, file_name2, str_Rank
then you add the following line
CALL MPI_COMM_RANK(MPI_COMM_WORLD, process_Rank, ierror)
WRITE(str_Rank,'(i5.5)') process_Rank
file_name1 = 'wfc_g_Rank' // trim(str_Rank) // '.dat'
file_name2 = 'g_vectors_Rank' // trim(str_Rank) // '.dat'
OPEN (unit = 555, file = trim(file_name1), form = 'formatted', status =
'unknown')
OPEN (unit = 666, file = trim(file_name2), form = 'formatted', status =
'unknown')
after the command
IF ( wg(ibnd, ik) > epsilon(0.0_DP) * wg_max .and. &
(ibnd == kband .or. iflag /= 0)) THEN
I'll certainly follow the advice you both gave me.
Best regards,
Riccardo Piombo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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