[Pw_forum] patches/bug reports to 4.3.0

[David Strubbe]

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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