[Pw_forum] patches/bug reports to 4.3.0
Paolo Giannozzi
p.giannozzi at gmail.com
Thu May 5 10:43:38 CEST 2016
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
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