[QE-users] turbo_lanczos error

[Paolo Giannozzi]

On Fri, Mar 8, 2019 at 3:49 PM Michal Krompiec <michal.krompiec at gmail.com>
wrote:

Attempting to use an MPI routine before initializing MPI
> *** error in Message Passing (mp) module ***
> *** error code:  8000
>
> What could be the cause?
>

hard to say. May I suggest that you promote to double precision only a few
relevant variables instead of all integer variables? these are: unf_recl,
recl in Modules/io_files,f90, subroutine diropn; and the various "nword*"
variables. First of all, print unf_recl and recl in diropn just before the
error message, in order to locate exactly where the problem arises

Paolo


> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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