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 <pdelu...@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 > > > > _______________________________________________ > users mailing > listusers@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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