<div dir="ltr"><div>Hello developers,</div><div><br></div><div>Some patches and bug reports (in examples) from the latest version.</div><div><br></div><div>David Strubbe</div><div>MIT</div><div><br></div><div>Missing dependency in main Makefile:</div><div><br></div><div><div>-ph : bindir libfft libla mods libs pw </div><div>+ph : bindir libfft libla mods libs pw lr-lib </div></div><div><br></div><div>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:</div><div><br></div><div><div>--- PHonon/examples/GRID_example/run_example_3.orig     2015-12-11 23:38:32.000000000 -0500</div><div>+++ PHonon/examples/GRID_example/run_example_3  2015-12-11 23:39:07.000000000 -0500</div><div>@@ -79,8 +79,6 @@</div><div> # how to run executables</div><div> PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"</div><div> PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"</div><div>-PW1_COMMAND="mpirun -n 4 $BIN_DIR/pw.x $PARA_POSTFIX"</div><div>-PH1_COMMAND="mpirun -n 4 $BIN_DIR/ph.x $PARA_POSTFIX"</div><div> Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX"</div><div> MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX"</div><div> PLOTBAND_COMMAND="$BIN_DIR/plotband.x"</div><div>@@ -138,7 +136,7 @@</div><div>  0.25 0.25 0.75 3.0</div><div> EOF</div><div> $ECHO "  running the scf calculation...\c"</div><div>-$PW1_COMMAND < <a href="http://alas.scf.in">alas.scf.in</a> > alas.scf.out</div><div>+$PW_COMMAND < <a href="http://alas.scf.in">alas.scf.in</a> > alas.scf.out</div><div> check_failure $?</div><div> $ECHO " done"</div><div> #</div><div>@@ -160,7 +158,7 @@</div><div>  /</div><div> EOF</div><div> $ECHO "  running the band structure calculation ...\c"</div><div>-$PH1_COMMAND < <a href="http://alas.ph.wfc.in">alas.ph.wfc.in</a> > alas.ph.wfc.out</div><div>+$PH_COMMAND < <a href="http://alas.ph.wfc.in">alas.ph.wfc.in</a> > alas.ph.wfc.out</div><div> check_failure $?</div><div> $ECHO " done"</div><div> #</div><div><br></div></div><div><br></div><div><div>Error in PW/examples/example03 (running on 8 procs)</div><div><br></div><div>running the MD calculation for Si in a 2 atom cell. G-point...application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0</div><div>Error condition encountered during test: exit status = 1<br></div><div>Aborting</div></div><div><br></div><div>PW/examples/example03/results/si.md2.out<br></div><div><br></div><div><div>     Entering Dynamics:    iteration =     2</div><div>                           time      =   0.0019 pico-seconds</div><div><br></div><div><br></div><div>ATOMIC_POSITIONS (alat)</div><div>Si      -0.123071191  -0.123071191  -0.123071192</div><div>Si       0.123071191   0.123071191   0.123071192</div><div><br></div><div><br></div><div>     kinetic energy (Ekin) =     0.00002521 Ry</div><div>     temperature           =     2.65354651 K </div><div>     Ekin + Etot (const)   =   -14.44793745 Ry</div><div><br></div><div>     Linear momentum :    0.0000000000    0.0000000000    0.0000000000</div><div><br></div><div>     Writing output data file pwscf.save</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine davcio (10):</div><div>     unit is not opened</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>     stopping ...</div></div><div><br></div><div>There appears to be a problem in the set up of PHonon/examples/GRID_example. An error occurs:</div><div><br></div><div>  transforming C(q) => C(R)...At line 144 of file q2r.f90 (unit = 5, file = 'stdin')</div><div>Fortran runtime error: End of file</div><div><br></div><div>Error termination. Backtrace:</div><div>#0  0x10e8a50a7</div><div>#1  0x10e8a596d</div><div>#2  0x10e8a5fcc</div><div>#3  0x10e928ca9</div><div>#4  0x10e9253b0</div><div>#5  0x10cae6dec</div><div>#6  0x10cbb368e</div><div>Error condition encountered during test: exit status = 2</div><div>Aborting</div><div><br></div><div>and in the file PHonon/examples/GRID_example/results_3/q2r.out the actual error is shown as:</div><div>  file alas.dyn0.xml not found</div><div>  reading grid info from input<br></div></div>