[Pw_forum] errors testing espresso 5.4.0

[Paolo Giannozzi]

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
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