[Pw_forum] patches/bug reports to 4.3.0

[Paolo Giannozzi]

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
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