[Pw_forum] patches/bug reports to 4.3.0
Paolo Giannozzi
p.giannozzi at gmail.com
Fri May 6 13:26:46 CEST 2016
I see: it is example "run_example_3" that fails, not "run_example". Quick
and dirty fix:
===================================================================
--- run_example_3 (revision 12391)
+++ run_example_3 (working copy)
@@ -267,6 +267,7 @@
EOF
$ECHO " transforming C(q) => C(R)...\c"
+mv $PREFIX.dyn0 $PREFIX.dyn0.xml
$Q2R_COMMAND < q2r.in > q2r.out
check_failure $?
$ECHO " done"
Paolo
On Thu, May 5, 2016 at 9:40 PM, David Strubbe <dstrubbe at berkeley.edu> wrote:
> Well, the grid example fails for me, reproducibly. I just tried it on
> another machine, in serial (before was on 8 cores), and I get the same
> error.
>
> On Thu, May 5, 2016 at 2:00 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> It seems to me that the grid example actually works
>>
>> Paolo
>>
>> On Thu, May 5, 2016 at 10:43 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
>> wrote:
>>
>>> Thank you. The first three were simple (patch attached). Not sure why
>>> the "grid" example doesn't work, though.
>>>
>>> Paolo
>>>
>>> On Wed, May 4, 2016 at 8:53 PM, David Strubbe <dstrubbe at berkeley.edu>
>>> wrote:
>>>
>>>> Hello developers,
>>>>
>>>> Some patches and bug reports (in examples) from the latest version.
>>>>
>>>> David Strubbe
>>>> MIT
>>>>
>>>> Missing dependency in main Makefile:
>>>>
>>>> -ph : bindir libfft libla mods libs pw
>>>> +ph : bindir libfft libla mods libs pw lr-lib
>>>>
>>>> Mistake or at least unhelpful choice in an example, which prevents the
>>>> expected use of the environment variables from the top level to control
>>>> example running:
>>>>
>>>> --- PHonon/examples/GRID_example/run_example_3.orig 2015-12-11
>>>> 23:38:32.000000000 -0500
>>>> +++ PHonon/examples/GRID_example/run_example_3 2015-12-11
>>>> 23:39:07.000000000 -0500
>>>> @@ -79,8 +79,6 @@
>>>> # how to run executables
>>>> PW_COMMAND="$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
>>
>
>
> _______________________________________________
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160506/264e2e5c/attachment.html>
More information about the users
mailing list