<div dir="ltr">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.</div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 5, 2016 at 2:00 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>It seems to me that the grid example actually works<span class="HOEnZb"><font color="#888888"><br><br></font></span></div><span class="HOEnZb"><font color="#888888">Paolo<br></font></span></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 5, 2016 at 10:43 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Thank you. The first three were simple (patch attached). Not sure why the "grid" example doesn't work, though.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>On Wed, May 4, 2016 at 8:53 PM, David Strubbe <span dir="ltr"><<a href="mailto:dstrubbe@berkeley.edu" target="_blank">dstrubbe@berkeley.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div><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" target="_blank">alas.scf.in</a> > alas.scf.out</div><div>+$PW_COMMAND < <a href="http://alas.scf.in" target="_blank">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" target="_blank">alas.ph.wfc.in</a> > alas.ph.wfc.out</div><div>+$PH_COMMAND < <a href="http://alas.ph.wfc.in" target="_blank">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>
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