Skip to content

Fix MPI hang/abort on UNK read failure in plot_wannier #647

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
JeromeCCP9 merged 4 commits into from
Jul 17, 2026
Merged

Fix MPI hang/abort on UNK read failure in plot_wannier #647

Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
d65e662
Fix MPI hang/abort on UNK read failure in plot_wannier
elinscott Jul 6, 2026
29358de
Set UNK read errors at the failure site via set_base_error
elinscott Jul 13, 2026
9832a37
Factor the per-k-point UNK read into plot_read_unk
elinscott Jul 13, 2026
4b65dcd
Use the designed error idiom: set_error_file at the site, no manual sync
elinscott Jul 16, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
229 changes: 152 additions & 77 deletions src/plot.F90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -1595,7 +1595,7 @@ subroutine plot_wannier(wannier_plot, wvfn_read, wannier_data, print_output, u_m

! local variables
real(kind=dp) :: tmax, tmaxx, x_0ang, y_0ang, z_0ang
real(kind=dp) :: fxcry(3), dirl(3, 3), w_real, w_imag, ratmax, ratio
real(kind=dp) :: fxcry(3), dirl(3, 3), ratmax, ratio
real(kind=dp) :: upspinor, dnspinor, upphase, dnphase

complex(kind=dp), allocatable :: wann_func(:, :, :, :)
Expand All @@ -1609,8 +1609,8 @@ subroutine plot_wannier(wannier_plot, wvfn_read, wannier_data, print_output, u_m
logical :: have_file, on_root

integer :: num_nodes, my_node_id
integer :: i, j, nsp, nat, nbnd, counter, ierr
integer :: loop_kpt, ik, ix, iy, iz, nk, ngx, ngy, ngz, nxx, nyy, nzz
integer :: i, j, nsp, nat, nbnd, ierr
integer :: loop_kpt, nk, ngx, ngy, ngz, nxx, nyy, nzz
integer :: loop_b, nx, ny, nz, npoint, file_unit, loop_w, num_inc
integer :: wann_plot_num

Expand Down Expand Up @@ -1652,13 +1652,24 @@ subroutine plot_wannier(wannier_plot, wvfn_read, wannier_data, print_output, u_m
end if

if (wvfn_read%formatted) then
open (newunit=file_unit, file=wfnname, form='formatted')
read (file_unit, *) ngx, ngy, ngz, nk, nbnd
open (newunit=file_unit, file=wfnname, form='formatted', status='old', iostat=ierr)
else
open (newunit=file_unit, file=wfnname, form='unformatted')
read (file_unit) ngx, ngy, ngz, nk, nbnd
open (newunit=file_unit, file=wfnname, form='unformatted', status='old', iostat=ierr)
end if
if (ierr /= 0) then
call set_error_file(error, 'plot_wannier: could not open file '//wfnname, comm)
return
end if
if (wvfn_read%formatted) then
read (file_unit, *, iostat=ierr) ngx, ngy, ngz, nk, nbnd
else
read (file_unit, iostat=ierr) ngx, ngy, ngz, nk, nbnd
end if
close (file_unit)
if (ierr /= 0) then
call set_error_file(error, 'plot_wannier: error reading file '//wfnname, comm)
return
end if

200 format('UNK', i5.5, '.', i1)
199 format('UNK', i5.5, '.', 'NC')
Expand Down Expand Up @@ -1757,80 +1768,17 @@ subroutine plot_wannier(wannier_plot, wvfn_read, wannier_data, print_output, u_m
else
write (wfnname, 199) loop_kpt
end if
if (wvfn_read%formatted) then
open (newunit=file_unit, file=wfnname, form='formatted')
read (file_unit, *) ix, iy, iz, ik, nbnd
else
open (newunit=file_unit, file=wfnname, form='unformatted')
read (file_unit) ix, iy, iz, ik, nbnd
end if

if ((ix /= ngx) .or. (iy /= ngy) .or. (iz /= ngz) .or. (ik /= loop_kpt)) then
write (stdout, '(1x,a,a)') 'WARNING: mismatch in file', trim(wfnname)
write (stdout, '(1x,5(a6,I5))') ' ix=', ix, ' iy=', iy, ' iz=', iz, ' ik=', ik, ' nbnd=', nbnd
write (stdout, '(1x,5(a6,I5))') ' ngx=', ngx, ' ngy=', ngy, ' ngz=', ngz, ' kpt=', loop_kpt, 'bands=', num_bands
call set_error_file(error, 'plot_wannier', comm)
return
end if

if (have_disentangled) then
counter = 1
do loop_b = 1, num_bands
if (counter > num_inc) exit
if (wvfn_read%formatted) then
do nx = 1, ngx*ngy*ngz
read (file_unit, *) w_real, w_imag
if (.not. spinors) then
r_wvfn_tmp(nx, counter) = cmplx(w_real, w_imag, kind=dp)
else
r_wvfn_tmp_nc(nx, counter, 1) = cmplx(w_real, w_imag, kind=dp) ! up-spinor
end if
end do
if (spinors) then
do nx = 1, ngx*ngy*ngz
read (file_unit, *) w_real, w_imag
r_wvfn_tmp_nc(nx, counter, 2) = cmplx(w_real, w_imag, kind=dp) ! down-spinor
end do
end if
else
if (.not. spinors) then
read (file_unit) (r_wvfn_tmp(nx, counter), nx=1, ngx*ngy*ngz)
else
read (file_unit) (r_wvfn_tmp_nc(nx, counter, 1), nx=1, ngx*ngy*ngz) ! up-spinor
read (file_unit) (r_wvfn_tmp_nc(nx, counter, 2), nx=1, ngx*ngy*ngz) ! down-spinor
end if
end if
if (inc_band(loop_b)) counter = counter + 1
end do
call plot_read_unk(wfnname, wvfn_read%formatted, spinors, inc_band, num_inc, &
num_bands, loop_kpt, ngx, ngy, ngz, r_wvfn_tmp, r_wvfn_tmp_nc, &
stdout, error, comm)
else
do loop_b = 1, num_bands
if (wvfn_read%formatted) then
do nx = 1, ngx*ngy*ngz
read (file_unit, *) w_real, w_imag
if (.not. spinors) then
r_wvfn(nx, loop_b) = cmplx(w_real, w_imag, kind=dp)
else
r_wvfn_nc(nx, loop_b, 1) = cmplx(w_real, w_imag, kind=dp) ! up-spinor
end if
end do
if (spinors) then
do nx = 1, ngx*ngy*ngz
read (file_unit, *) w_real, w_imag
r_wvfn_nc(nx, loop_b, 2) = cmplx(w_real, w_imag, kind=dp) ! down-spinor
end do
end if
else
if (.not. spinors) then
read (file_unit) (r_wvfn(nx, loop_b), nx=1, ngx*ngy*ngz)
else
read (file_unit) (r_wvfn_nc(nx, loop_b, 1), nx=1, ngx*ngy*ngz) ! up-spinor
read (file_unit) (r_wvfn_nc(nx, loop_b, 2), nx=1, ngx*ngy*ngz) ! down-spinor
end if
end if
end do
call plot_read_unk(wfnname, wvfn_read%formatted, spinors, inc_band, num_bands, &
num_bands, loop_kpt, ngx, ngy, ngz, r_wvfn, r_wvfn_nc, &
stdout, error, comm)
end if

close (file_unit)
if (allocated(error)) return

if (have_disentangled) then
if (.not. spinors) then
Expand Down Expand Up @@ -2483,6 +2431,133 @@ end subroutine internal_xsf_format

end subroutine plot_wannier

subroutine plot_read_unk(wfnname, formatted, spinors, inc_band, num_inc, num_bands, &
kpt, ngx, ngy, ngz, wvfn, wvfn_nc, stdout, error, comm)
!! Read a single UNK file into `wvfn` (or `wvfn_nc` for spinors), keeping
!! the first `num_inc` bands flagged in `inc_band` (bands not flagged are
!! read and discarded).
!!
!! Failures set the error and return immediately. This is safe even though
!! the caller distributes k-points over ranks: set_error_file synchronises
!! the failing rank via comms_sync_error, and the other ranks pick the
!! error up in the matching handshake at their next synchronised
!! collective (e.g. the comms_reduce after the caller's k-point loop).

use w90_constants, only: dp
use w90_comms, only: w90_comm_type
use w90_error, only: w90_error_type, set_error_file

implicit none

character(len=*), intent(in) :: wfnname
!! Name of the UNK file to read
logical, intent(in) :: formatted
!! Whether the UNK file is formatted
logical, intent(in) :: spinors
!! Whether the wavefunctions are spinors
logical, intent(in) :: inc_band(:)
!! Bands to keep
integer, intent(in) :: num_inc
!! Number of bands to keep
integer, intent(in) :: num_bands
!! Total number of bands in the file
integer, intent(in) :: kpt
!! Expected k-point index (checked against the file header)
integer, intent(in) :: ngx, ngy, ngz
!! Expected grid dimensions (checked against the file header)
complex(kind=dp), allocatable, intent(inout) :: wvfn(:, :)
!! Destination, band as second index (caller-allocated; if .not. spinors)
complex(kind=dp), intent(inout), allocatable :: wvfn_nc(:, :, :)
!! Spinor destination, spin as third index (caller-allocated; if spinors)
integer, intent(in) :: stdout
type(w90_error_type), allocatable, intent(out) :: error
type(w90_comm_type), intent(in) :: comm

integer :: file_unit, ierr, ix, iy, iz, ik, nbnd, counter, loop_b, ngpts

logical :: have_file

ngpts = ngx*ngy*ngz

! A missing UNK file must be detected here rather than silently
! (re)created by the open below (status='old' forbids creation).
inquire (file=wfnname, exist=have_file)
if (.not. have_file) then
call set_error_file(error, 'plot_wannier: file '//wfnname//' not found', comm)
return
end if

if (formatted) then
open (newunit=file_unit, file=wfnname, form='formatted', status='old', iostat=ierr)
else
open (newunit=file_unit, file=wfnname, form='unformatted', status='old', iostat=ierr)
end if
if (ierr /= 0) then
call set_error_file(error, 'plot_wannier: could not open file '//wfnname, comm)
return
end if

if (formatted) then
read (file_unit, *, iostat=ierr) ix, iy, iz, ik, nbnd
else
read (file_unit, iostat=ierr) ix, iy, iz, ik, nbnd
end if
if (ierr /= 0) then
call set_error_file(error, 'plot_wannier: error reading file '//wfnname, comm)
close (file_unit)
return
end if

if ((ix /= ngx) .or. (iy /= ngy) .or. (iz /= ngz) .or. (ik /= kpt)) then
write (stdout, '(1x,a,a)') 'WARNING: mismatch in file', trim(wfnname)
write (stdout, '(1x,5(a6,I5))') ' ix=', ix, ' iy=', iy, ' iz=', iz, ' ik=', ik, ' nbnd=', nbnd
write (stdout, '(1x,5(a6,I5))') ' ngx=', ngx, ' ngy=', ngy, ' ngz=', ngz, ' kpt=', kpt, 'bands=', num_bands
call set_error_file(error, 'plot_wannier: mismatch in file '//wfnname, comm)
close (file_unit)
return
end if

counter = 1
do loop_b = 1, num_bands
if (counter > num_inc) exit
if (.not. spinors) then
call plot_read_unk_band(wvfn(:, counter))
else
call plot_read_unk_band(wvfn_nc(:, counter, 1)) ! up-spinor
if (ierr == 0) call plot_read_unk_band(wvfn_nc(:, counter, 2)) ! down-spinor
end if
if (ierr /= 0) then
call set_error_file(error, 'plot_wannier: error reading file '//wfnname, comm)
close (file_unit)
return
end if
if (inc_band(loop_b)) counter = counter + 1
end do

close (file_unit)

contains

subroutine plot_read_unk_band(band)
!! Read one band's worth of grid values, leaving any failure in `ierr`
complex(kind=dp), intent(out) :: band(:)

real(kind=dp) :: w_real, w_imag
integer :: nx

if (formatted) then
do nx = 1, ngpts
read (file_unit, *, iostat=ierr) w_real, w_imag
if (ierr /= 0) return
band(nx) = cmplx(w_real, w_imag, kind=dp)
end do
else
read (file_unit, iostat=ierr) (band(nx), nx=1, ngpts)
end if
end subroutine plot_read_unk_band

end subroutine plot_read_unk

!================================================!
subroutine plot_u_matrices(u_matrix_opt, u_matrix, kpt_latt, dis_manifold, &
have_disentangled, num_wann, num_kpts, num_bands, seedname, error, comm)
Expand Down
Loading