[Pw_forum] patches/bug reports to 4.3.0

[David Strubbe]

Well, the grid example fails for me, reproducibly. I just tried it on
another machine, in serial (before was on 8 cores), and I get the same
error.

On Thu, May 5, 2016 at 2:00 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> It seems to me that the grid example actually works
>
> Paolo
>
> On Thu, May 5, 2016 at 10:43 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> 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
>>>
>>> _______________________________________________
>>> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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