[Pw_forum] errors testing espresso 5.4.0

[Paolo Giannozzi]

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
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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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