[QE-users] turbo_lanczos error

[Michal Krompiec]

Thanks Pietro,
Indeed adding -i8 to FF_FLAGS and FOX_FLAGS in make.inc helped, but I had
to comment line 352 in qmmm.f90 which was causing ifort to complain (I
don't plan to use qmmm anyway):
qmmm.f90(352): warning #6075: The data type of the actual argument does not
match the definition.   [NAT_MM]
        CALL ec_fill_radii( aradii, nat_mm, mass, types, ntypes, 1 )
------------------------------------^
qmmm.f90(352): error #6633: The type of the actual argument differs from
the type of the dummy argument.   [TYPES]
        CALL ec_fill_radii( aradii, nat_mm, mass, types, ntypes, 1 )
--------------------------------------------------^
qmmm.f90(352): warning #6075: The data type of the actual argument does not
match the definition.   [NTYPES]
        CALL ec_fill_radii( aradii, nat_mm, mass, types, ntypes, 1 )
---------------------------------------------------------^
compilation aborted for qmmm.f90 (code 1)

However, subsequent run of the test suite failed, I get the following error
for each test run:
Attempting to use an MPI routine before initializing MPI
*** error in Message Passing (mp) module ***
*** error code:  8000

What could be the cause? Just to double-check, I re-built from the same
source (QE 6.4) without -i8 and the tests went OK.

Thanks,
Michal

On Fri, 8 Mar 2019 at 10:14, Pietro Davide Delugas <pdelugas at sissa.it>
wrote:

> hello Michal
>
> in the make.inc you should add the -i8 flag also to FOX_FLAGS in order
> that routines in FoX library are also compiled using long integers
>
> after editing the make.inc file  do a make clean before compiling.
> Pietro
>
> On 03/08/2019 10:55 AM, Michal Krompiec wrote:
>
> Hello,
> I'm trying to run a TDDpFT calculation on a large system, using HSE06
> functional. Turbo_lanczos crashes with the following message:
>      Error in routine diropn (3):
>      wrong record length
>
> I found a similar (?) problem discussed previously (
> https://pw-forum.pwscf.narkive.com/6QjNE4Dw/wrong-record-length ) but the
> solution posted there (compilation with the -i8 flag to prevent integer
> overflow) doesn't work for me - build fails with the following error:
> fox_init_module.f90(22): error #6285: There is no matching specific
> subroutine for this generic subroutine call.   [SETUP_IO]
>       CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2),
> EOF_CODE = errcodes(3))
> -----------^
> compilation aborted for fox_init_module.f90 (code 1)
>
> I would be very grateful for any advice.
> Thanks,
> Michal Krompiec
>
>
> Adjunct Professor
>
> School of Chemistry, University of Southampton
>
> Highfield, Southampton SO17 1BJ, UK
>
> and
>
> Head of Computational Modelling | Performance Materials | Early Research
> and Business Development
>
> Merck
>
>
>
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