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 $? $ECHO " done" Paolo On Thu, May 5, 2016 at 9:40 PM, David Strubbe <dstru...@berkeley.edu> wrote: > Well, the grid example fails for me, reproducibly. I just tried it on > another machine, in serial (before was on 8 cores), and I get the same > error. > > On Thu, May 5, 2016 at 2:00 PM, Paolo Giannozzi <p.gianno...@gmail.com> > wrote: > >> It seems to me that the grid example actually works >> >> Paolo >> >> On Thu, May 5, 2016 at 10:43 AM, Paolo Giannozzi <p.gianno...@gmail.com> >> wrote: >> >>> Thank you. The first three were simple (patch attached). Not sure why >>> the "grid" example doesn't work, though. >>> >>> Paolo >>> >>> On Wed, May 4, 2016 at 8:53 PM, David Strubbe <dstru...@berkeley.edu> >>> wrote: >>> >>>> Hello developers, >>>> >>>> Some patches and bug reports (in examples) from the latest version. >>>> >>>> David Strubbe >>>> MIT >>>> >>>> Missing dependency in main Makefile: >>>> >>>> -ph : bindir libfft libla mods libs pw >>>> +ph : bindir libfft libla mods libs pw lr-lib >>>> >>>> Mistake or at least unhelpful choice in an example, which prevents the >>>> expected use of the environment variables from the top level to control >>>> example running: >>>> >>>> --- PHonon/examples/GRID_example/run_example_3.orig 2015-12-11 >>>> 23:38:32.000000000 -0500 >>>> +++ PHonon/examples/GRID_example/run_example_3 2015-12-11 >>>> 23:39:07.000000000 -0500 >>>> @@ -79,8 +79,6 @@ >>>> # how to run executables >>>> PW_COMMAND="$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 > -- 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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