It seems to me that the grid example actually works Paolo
On Thu, May 5, 2016 at 10:43 AM, Paolo Giannozzi <[email protected]> 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 <[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 > > -- 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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