[Pw_forum] errors testing espresso 5.4.0

[Paolo Giannozzi]

... and, I think, only the case in which the physical dimensions of FFT
arrays are larger than the FFT dimensions

Paolo

On Mon, Sep 5, 2016 at 7:30 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> Well, no, the array that goes out of bounds serves some purpose: it
> contains an additional potential term. 100% guaranteed bug. It affects only
> the case of Tkatchenko-Scheffler correction for van der Waals forces (also
> in CP) though.
>
> Paolo
>
> On Mon, Sep 5, 2016 at 7:17 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> These are out-of-bounds errors: the code is trying to access a
>> non-existing array element. This kind of errors is serious and must not be
>> present. In the specific case: the first two errors are harmless, since the
>> out-of-bound element is not assigned a value or used in calculations. The
>> third seems more serious. Apparently the array that goes out of bounds
>> serves no purpose, but I don't know much about that part of the code. Thank
>> you for reporting this.
>>
>> Paolo
>>
>> On Sat, Sep 3, 2016 at 2:50 AM, Fabricio Cannini <fcannini at gmail.com>
>> wrote:
>>
>>> Hello there
>>>
>>> I'm facing errors in a few tests of espresso 5.4.0.
>>> I'm compiling it a centos 6.x machine in the following manner:
>>> =====================================================================
>>> FC = intel 15.0
>>> MPI = impi 5.0
>>> BLAS/LAPACK = mkl 11.2
>>> FFT = fftw 3.3.5
>>>
>>> BLAS_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core"
>>> LAPACK_LIBS="-lmkl_core"
>>> FFT_LIBS="-lfftw3"
>>> FFLAGS="-O2 -assume byterecl -g -traceback -fpe0 -CB -openmp"
>>> MPIF90=mpiifort
>>>
>>> ./configure --enable-openmp --enable-parallel --without-scalapack
>>>
>>> make pw cp ph neb epw
>>> =====================================================================
>>>
>>>
>>> When running the pw tests, some of those fail no matter how many mpi
>>> processes I use.
>>>
>>> 'pw_b3lyp/b3lyp-h2o.in' and 'pw_b3lyp/b3lyp-O.in' fail with the error
>>> message:
>>> ---------------------------
>>> forrtl: severe (408): fort: (2): Subscript #1 of the array CORR has
>>> value 12 which is greater than the upper bound of 10
>>>
>>> Image              PC                Routine            Line
>>> Source
>>> pw.x               00000000016F0EF0  Unknown               Unknown
>>> Unknown
>>> pw.x               0000000000D7B085  funct_mp_set_dft_         597
>>> funct.f90
>>> pw.x               0000000000D79837  funct_mp_enforce_         723
>>> funct.f90
>>> pw.x               0000000000E2E054  read_pseudo_mod_m         101
>>> read_pseudo.f90
>>> pw.x               00000000006EA301  iosys_                   1444
>>> input.f90
>>> pw.x               00000000004080B9  run_pwscf_                 63
>>> run_pwscf.f90
>>> pw.x               0000000000407FBD  MAIN__                     30
>>> pwscf.f90
>>> pw.x               0000000000407F1E  Unknown               Unknown
>>> Unknown
>>> libc.so.6          00000034F221ED1D  Unknown               Unknown
>>> Unknown
>>> pw.x               0000000000407E29  Unknown               Unknown
>>> Unknown
>>> ---------------------------
>>>
>>>
>>> 'pw_uspp/uspp-hyb-g.in' fails with the error message:
>>> ---------------------------
>>> forrtl: severe (408): fort: (2): Subscript #1 of the array DSPHER has
>>> value 1 which is greater than the upper bound of 0
>>>
>>> Image              PC                Routine            Line
>>> Source
>>> pw.x               00000000016F0EF0  Unknown               Unknown
>>> Unknown
>>> pw.x               0000000000517B8C  realus_mp_real_sp         602
>>> realus.f90
>>> pw.x               000000000050D056  realus_mp_addusfo        1284
>>> realus.f90
>>> pw.x               0000000000AFB1F6  force_us_.L               113
>>> force_us.f90
>>> pw.x               00000000006A3415  forces_                    90
>>> forces.f90
>>> pw.x               00000000004081B8  run_pwscf_                129
>>> run_pwscf.f90
>>> pw.x               0000000000407FBD  MAIN__                     30
>>> pwscf.f90
>>> pw.x               0000000000407F1E  Unknown               Unknown
>>> Unknown
>>> libc.so.6          00000034F221ED1D  Unknown               Unknown
>>> Unknown
>>> pw.x               0000000000407E29  Unknown               Unknown
>>> Unknown
>>> ---------------------------
>>>
>>>
>>> 'pw_vdw/vdw-ts.in' fails with the error message:
>>> ---------------------------
>>> forrtl: severe (408): fort: (2): Subscript #1 of the array UTSVDW has
>>> value 5201 which is greater than the upper bound of 5200
>>>
>>> Image              PC                Routine            Line
>>> Source
>>> pw.x               00000000016F0EF0  Unknown               Unknown
>>> Unknown
>>> pw.x               0000000000470436  v_of_rho_                  92
>>> v_of_rho.f90
>>> pw.x               000000000080AE0B  potinit_                  227
>>> potinit.f90
>>> pw.x               00000000006D98F8  init_run_                  99
>>> init_run.f90
>>> pw.x               0000000000408111  run_pwscf_                 78
>>> run_pwscf.f90
>>> pw.x               0000000000407FBD  MAIN__                     30
>>> pwscf.f90
>>> pw.x               0000000000407F1E  Unknown               Unknown
>>> Unknown
>>> libc.so.6          00000034F221ED1D  Unknown               Unknown
>>> Unknown
>>> pw.x               0000000000407E29  Unknown               Unknown
>>> Unknown
>>> ---------------------------
>>>
>>>
>>>
>>> All messages are similar so they may have a common cause, but I'm unable
>>> to tell why exactly. Any ideas?
>>>
>>>
>>> TIA,
>>> Fabricio
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> 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
>>
>>
>
>
> --
> 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
>
>


-- 
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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