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EPW stop near the end of calculation without any CRASH
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Joined: Mon Jan 07, 2019 2:24 pm
Posts: 4
EPW stop near the end of calculation without any CRASH
Dear all,
i encounter an issue when i run the latest version EPW (i.e. QE6.4.1). That is, when i use nk= 14 14 1, nq = 7 7 1, and interpolate to nkf = 30 30 1, nqf = 30 30 1, the calculation run successfully. But when i use a denser nk = 18 18 1, q = 9 9 1, and keep the interpolation unchenged(nkf = 30 30 1, nqf = 30 30 1), the code stop near the end of calculation without any CRASH ,as follow shows:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file

IFC last 0.0079579
Imposed simple ASR

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

I checked the source code, and the relevant code is as follow :

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
!
IF (etf_mem == 0) then
IF (.not. ALLOCATED(epmatwp)) ALLOCATE ( epmatwp ( nbndsub, nbndsub, nrr_k, nmodes, nrr_g) )
epmatwp = czero
IF (mpime.eq.ionode_id) THEN
! SP: The call to epmatwp is now inside the loop
! This is important as otherwise the lrepmatw integer
! could become too large for integer(kind=4).
! Note that in Fortran the record length has to be a integer
! of kind 4.
lrepmatw = 2 * nbndsub * nbndsub * nrr_k * nmodes
filint = trim(prefix)//'.epmatwp'
CALL diropn (iunepmatwp, 'epmatwp', lrepmatw, exst)
DO irg = 1, nrr_g
CALL davcio ( epmatwp(:,:,:,:,irg), lrepmatw, iunepmatwp, irg, -1 )
ENDDO
!
CLOSE(iunepmatwp)
ENDIF
!
CALL mp_bcast (epmatwp, ionode_id, inter_pool_comm)
CALL mp_bcast (epmatwp, root_pool, intra_pool_comm)
!
ENDIF
!
CALL mp_barrier(inter_pool_comm)
IF (mpime.eq.ionode_id) THEN
CLOSE(epwdata)
IF (vme) THEN
CLOSE(iunvmedata)
ELSE
CLOSE(iundmedata)
ENDIF
ENDIF
!
WRITE(stdout,'(/5x,"Finished reading Wann rep data from file"/)')
!
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
so it is clear that ,the read_ifc subroutine been successfully performed, but the last standard write has not been executed.
i use etf_mem == 0 in my epw.in inputfile, but i don't think it is the memory issue, because the memory in my supercomputer is large enough and the coarse grid is not that dense.
i wonder if there is any other causes that may lead to this problem.

Thu May 09, 2019 5:29 pm
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