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
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