[QE-users] Parallelization and Input/Output of wfc in QE

[Paolo Giannozzi]

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
> 
> 
> _______________________________________________
> 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
> _______________________________________________
> Quantum ESPRESSO is supported by MaX 
> (https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C3f58035e8dce406499cf08dacedca3e5%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638049744292091381%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=H4xqukmqAVBtRg0DP5Zx%2ByiONKEhmEsNluUGDIx6uvU%3D&reserved=0)
> users mailing list users at lists.quantum-espresso.org
> https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C3f58035e8dce406499cf08dacedca3e5%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638049744292091381%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=rLGF5c8%2BhvDBeZ7ut9Ng7bSrKZ4IyALLGwzUCLdYNwE%3D&reserved=0

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216