[Pw_forum] patches/bug reports to 4.3.0

[Paolo Giannozzi]

Thank you. The first three were simple (patch attached). Not sure why the
"grid" example doesn't work, though.

Paolo

On Wed, May 4, 2016 at 8:53 PM, David Strubbe <dstrubbe at berkeley.edu> wrote:

> Hello developers,
>
> Some patches and bug reports (in examples) from the latest version.
>
> David Strubbe
> MIT
>
> Missing dependency in main Makefile:
>
> -ph : bindir libfft libla mods libs pw
> +ph : bindir libfft libla mods libs pw lr-lib
>
> Mistake or at least unhelpful choice in an example, which prevents the
> expected use of the environment variables from the top level to control
> example running:
>
> --- PHonon/examples/GRID_example/run_example_3.orig     2015-12-11
> 23:38:32.000000000 -0500
> +++ PHonon/examples/GRID_example/run_example_3  2015-12-11
> 23:39:07.000000000 -0500
> @@ -79,8 +79,6 @@
>  # how to run executables
>  PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
>  PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
> -PW1_COMMAND="mpirun -n 4 $BIN_DIR/pw.x $PARA_POSTFIX"
> -PH1_COMMAND="mpirun -n 4 $BIN_DIR/ph.x $PARA_POSTFIX"
>  Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX"
>  MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX"
>  PLOTBAND_COMMAND="$BIN_DIR/plotband.x"
> @@ -138,7 +136,7 @@
>   0.25 0.25 0.75 3.0
>  EOF
>  $ECHO "  running the scf calculation...\c"
> -$PW1_COMMAND < alas.scf.in > alas.scf.out
> +$PW_COMMAND < alas.scf.in > alas.scf.out
>  check_failure $?
>  $ECHO " done"
>  #
> @@ -160,7 +158,7 @@
>   /
>  EOF
>  $ECHO "  running the band structure calculation ...\c"
> -$PH1_COMMAND < alas.ph.wfc.in > alas.ph.wfc.out
> +$PH_COMMAND < alas.ph.wfc.in > alas.ph.wfc.out
>  check_failure $?
>  $ECHO " done"
>  #
>
>
> Error in PW/examples/example03 (running on 8 procs)
>
> running the MD calculation for Si in a 2 atom cell. G-point...application
> called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
> Error condition encountered during test: exit status = 1
> Aborting
>
> PW/examples/example03/results/si.md2.out
>
>      Entering Dynamics:    iteration =     2
>                            time      =   0.0019 pico-seconds
>
>
> ATOMIC_POSITIONS (alat)
> Si      -0.123071191  -0.123071191  -0.123071192
> Si       0.123071191   0.123071191   0.123071192
>
>
>      kinetic energy (Ekin) =     0.00002521 Ry
>      temperature           =     2.65354651 K
>      Ekin + Etot (const)   =   -14.44793745 Ry
>
>      Linear momentum :    0.0000000000    0.0000000000    0.0000000000
>
>      Writing output data file pwscf.save
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine davcio (10):
>      unit is not opened
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> There appears to be a problem in the set up of
> PHonon/examples/GRID_example. An error occurs:
>
>   transforming C(q) => C(R)...At line 144 of file q2r.f90 (unit = 5, file
> = 'stdin')
> Fortran runtime error: End of file
>
> Error termination. Backtrace:
> #0  0x10e8a50a7
> #1  0x10e8a596d
> #2  0x10e8a5fcc
> #3  0x10e928ca9
> #4  0x10e9253b0
> #5  0x10cae6dec
> #6  0x10cbb368e
> Error condition encountered during test: exit status = 2
> Aborting
>
> and in the file PHonon/examples/GRID_example/results_3/q2r.out the actual
> error is shown as:
>   file alas.dyn0.xml not found
>   reading grid info from input
>
> _______________________________________________
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> 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
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