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 <[email protected]> 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 > [email protected] > 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
diffs
Description: Binary data
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
