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.gianno...@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.gianno...@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 <dstru...@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@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 >
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum