subject:"Re\: \[Pw_forum\] patches\/bug reports to 4.3.0"

Re: [Pw_forum] patches/bug reports to 4.3.0

2016-05-06 Thread Paolo Giannozzi

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  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 
> wrote:
>
>> It seems to me that the grid example actually works
>>
>> Paolo
>>
>> On Thu, May 5, 2016 at 10:43 AM, Paolo Giannozzi 
>> 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 
>>> 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
 23:38:32.0 -0500
 +++ PHonon/examples/GRID_example/run_example_3  2015-12-11
 23:39:07.0 -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) = 0.2521 Ry
  temperature   = 2.65354651 K
  Ekin + Etot (const)   =   -14.44793745 Ry

  Linear momentum :0.000.000.00

  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@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

Re: [Pw_forum] patches/bug reports to 4.3.0

2016-05-05 Thread Paolo Giannozzi

It seems to me that the grid example actually works

Paolo

On Thu, May 5, 2016 at 10:43 AM, Paolo Giannozzi 
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 
> 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
>> 23:38:32.0 -0500
>> +++ PHonon/examples/GRID_example/run_example_3  2015-12-11
>> 23:39:07.0 -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) = 0.2521 Ry
>>  temperature   = 2.65354651 K
>>  Ekin + Etot (const)   =   -14.44793745 Ry
>>
>>  Linear momentum :0.000.000.00
>>
>>  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@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@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] patches/bug reports to 4.3.0

2016-05-05 Thread 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  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
> 23:38:32.0 -0500
> +++ PHonon/examples/GRID_example/run_example_3  2015-12-11
> 23:39:07.0 -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) = 0.2521 Ry
>  temperature   = 2.65354651 K
>  Ekin + Etot (const)   =   -14.44793745 Ry
>
>  Linear momentum :0.000.000.00
>
>  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@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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Re: [Pw_forum] patches/bug reports to 4.3.0

Re: [Pw_forum] patches/bug reports to 4.3.0

Re: [Pw_forum] patches/bug reports to 4.3.0

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