Merge lp:~albertog/siesta/gridxc-integration into lp:siesta/psml-support

[Alberto Garcia]

Basic changes to interface to libGridXC:

- Abstraction of alloc interface, with callbacks for logging.
- Similar abstraction of timer interface
- Hooks for libGridXC, including libxc interface.

[Alberto Garcia (albertog)]

Nick:

I think that this should be merged into the psml work to take advantage of the infrastructure for small libs there. Also, it would streamline the compilation of ATOM, which also uses libGridXC.

[Nick Papior (nickpapior)]

Yes, good idea.

I will take a look at it :)

2016-07-19 10:22 GMT+02:00 Alberto Garcia <email address hidden>:

> Nick:
>
> I think that this should be merged into the psml work to take advantage of
> the infrastructure for small libs there. Also, it would streamline the
> compilation of ATOM, which also uses libGridXC.
>
>
> --
>
> https://code.launchpad.net/~albertog/siesta/gridxc-integration/+merge/300428
> You are requested to review the proposed merge of
> lp:~albertog/siesta/gridxc-integration into
> lp:~siesta-pseudos-bases/siesta/trunk-psml.
>

--
Kind regards Nick

[Alberto Garcia (albertog)]

I am now ready to merge this branch into trunk-psml, which has been brought in sync to the tip of the trunk. Actually, the PSML work does need libgridxc for its support of libxc (still to be strengthened).

[Alberto Garcia (albertog)]

I will merge it. The first commit (533) is the bulk of the merge. Later commits will fine-tune
missing bits and defaults.

review: Approve

[Nick Papior (nickpapior)]

I think it looks good.

However, it seems that there is going to be needed "tons" of handlers.f in all utilities.
Wouldn't it be cleaner to add the handlers.f in the Src directory to not have the code dublicated.
We may then call it handlers_utils.f (or just handlers) to make it accessible for all the utilities?

[Alberto Garcia (albertog)]

Hi Nick,

Indeed, this is a non-pretty side-effect of my scheme for back-communication from the small libraries.

Regarding your proposal: It is good, but note that there should be a few distintct "handlers" files for different uses. Some utilities (such as some in TS) work in parallel, so, say, "die" has to be the parallel version. Then, in some cases you might be interested in enabling detailed memory reports or error messages, so the simple stubs will not do.

I still need to carry out a second iteration of the Makefiles to rationalize the use of the handler idea (currently there are different mixes of "psml_die, die", etc, files, and "handlers"), so it would be a good opportunity to prepare a few common ones.

Note that I will not be merging trunk-psml for a while. I need to implement a few more things in gridxc and atom.F.

  Thank you for the review!

   Alberto

On 28 Oct 2016, at 20:39, Nick Papior <email address hidden> wrote:

> I think it looks good.
>
> However, it seems that there is going to be needed "tons" of handlers.f in all utilities.
> Wouldn't it be cleaner to add the handlers.f in the Src directory to not have the code dublicated.
> We may then call it handlers_utils.f (or just handlers) to make it accessible for all the utilities?
> --
> https://code.launchpad.net/~albertog/siesta/gridxc-integration/+merge/300428
> You are the owner of lp:~albertog/siesta/gridxc-integration.

[Nick Papior (nickpapior)]

Approved.

review: Approve

=== added file 'Docs/gridxc-insert.CHANGES'
--- Docs/gridxc-insert.CHANGES	1970-01-01 00:00:00 +0000
+++ Docs/gridxc-insert.CHANGES	2016-07-19 08:21:24 +0000
@@ -0,0 +1,83 @@
+-----------------------------------------------------------------------
[phone]   Alberto Garcia     siesta-trunk-503--gridxc-12
+Use external gridxc library
+
+The arch.make must now define the GRIDXC_ROOT variable
+(See Src/Sys/GRIDXC.make for the whole story, including
+parallel makes for Siesta and serial for Utils).
+
+See Src/Makefile and Util/Gen-basis/Makefile for new idioms.
+
+Src/SiestaXC is kept to facilitate updates.
+
+-----------------------------------------------------------------------
[phone]   Alberto Garcia     siesta-trunk-503--gridxc-11
+Sync with trunk-503
+
+Note that the libGridXC code is kept in the Siesta tree for now.
+Also, Src/SiestaXC is kept to facilitate updates.
+
+-----------------------------------------------------------------------
[phone]   Alberto Garcia     siesta-trunk-470--memory-accounting-10
+Revamped timer interface in gridxc. Build fixes
+
+*    Revamped the timer interface in gridxc
+    
+    Removed the internal timer framework, as it was not really needed
+    in its full glory. If cellxc timing information is needed in the
+    future to fine-tune the load-balancing mechanism, it should be
+    handled in a more light-weight manner.
+    
+    Internal timings are passed over to the calling program through
+    the 'gridxc_timer_*' calls.
+    
+    The MPI subsystem is instrumented for timing also. It calls
+    also the gridxc_timer_* routines if 'time_mpi_calls' is set
+    in 'gridxc_init'.
+
+*    Use package-specific module names in MPI_instr
+    
+    If a program uses several versions of the MPI interfaces,
+    the first appearing in the linking list will be used for
+    everything. This causes problems for package-specific
+    functionality.
+    
+    The modules in MPI_instr are now renamed at the time
+    the 'generate.sh' script is run.
+
+*   Bring in needed fixes in Util and elsewhere
+
+removed:
+  Src/gridxc/m_timer.F90
+  Util/Gen-basis/local_die.F
+added:
+  Util/Gen-basis/handlers.f
+  Util/VCA/handlers.f
+modified:
+  Src/gridxc/MPI_instr/Makefile
+  Src/gridxc/MPI_instr/generate.sh
+  Src/gridxc/MPI_instr/mpi__type_s.f90
+  Src/gridxc/MPI_instr/mpi__type_sv.f90
+  Src/gridxc/MPI_instr/mpi__type_v.f90
+  Src/gridxc/MPI_instr/mpi__type_vs.f90
+  Src/gridxc/MPI_instr/mpi_instr.f90
+  Src/gridxc/MPI_instr/mpi_interfaces.F
+  Src/gridxc/Testers/handlers.f90
+  Src/gridxc/Testers/test3.F90
+  Src/gridxc/atomxc.F90
+  Src/gridxc/cellxc.F90
+  Src/gridxc/fft3d.F90
+  Src/gridxc/gridxc.F90
+  Src/gridxc/gridxc_config.F90
+  Src/gridxc/makefile
+  Src/gridxc/radfft.f
+  Src/obj_setup.sh
+  Src/siesta_init.F
+  Util/Gen-basis/Makefile
+  Util/VCA/Makefile
+
+
+
+
+
+

=== modified file 'Src/MPI/Makefile'
--- Src/MPI/Makefile	2016-06-29 04:07:55 +0000
+++ Src/MPI/Makefile	2016-07-19 08:21:24 +0000
@@ -38,8 +38,8 @@
 	@cp *.mod ..
 	@touch module_built
 #
-libmpi_f90.a: mpi.o mpi__include.o Interfaces.o mpi_siesta.o timer_mpi.o
-	@$(AR) $(ARFLAGS_EXTRA) cru libmpi_f90.a mpi.o mpi_siesta.o mpi__include.o Interfaces.o timer_mpi.o
+libmpi_f90.a: mpi.o mpi__include.o Interfaces.o mpi_siesta.o
+	@$(AR) $(ARFLAGS_EXTRA) cru libmpi_f90.a mpi.o mpi_siesta.o mpi__include.o Interfaces.o
 	-$(RANLIB) libmpi_f90.a
 #
 clean:
@@ -47,7 +47,3 @@
 	@rm -f module_built *.uses kind_explorer
 	@rm -f libmpi_f90.a
 
-mpi_siesta.o: timer_mpi.o
-Interfaces.o: timer_mpi.o
-
-

=== modified file 'Src/MPI/mpi__type_s.f90'
--- Src/MPI/mpi__type_s.f90	2009-07-09 15:35:11 +0000
+++ Src/MPI/mpi__type_s.f90	2016-07-19 08:21:24 +0000
@@ -17,8 +17,6 @@
 !       (C) 1996  Michael Hennecke, RZ Universitaet Karlsruhe
 !
 !
-        USE TIMER_MPI_M, only: timer_mpi
-
         IMPLICIT NONE
         PRIVATE
 

=== modified file 'Src/MPI/mpi__type_sv.f90'
--- Src/MPI/mpi__type_sv.f90	2009-07-09 15:35:11 +0000
+++ Src/MPI/mpi__type_sv.f90	2016-07-19 08:21:24 +0000
@@ -17,8 +17,6 @@
 !       (C) 1996  Michael Hennecke, RZ Universitaet Karlsruhe
 !
 !
-        USE TIMER_MPI_M, only: timer_mpi
-
         IMPLICIT NONE
         PRIVATE
 

=== modified file 'Src/MPI/mpi__type_v.f90'
--- Src/MPI/mpi__type_v.f90	2009-07-09 15:35:11 +0000
+++ Src/MPI/mpi__type_v.f90	2016-07-19 08:21:24 +0000
@@ -17,8 +17,6 @@
 !       (C) 1996  Michael Hennecke, RZ Universitaet Karlsruhe
 !
 !
-        USE TIMER_MPI_M, only: timer_mpi
-
         IMPLICIT NONE
         PRIVATE
 

=== modified file 'Src/MPI/mpi__type_vs.f90'
--- Src/MPI/mpi__type_vs.f90	2009-07-09 15:35:11 +0000
+++ Src/MPI/mpi__type_vs.f90	2016-07-19 08:21:24 +0000
@@ -17,8 +17,6 @@
 !       (C) 1996  Michael Hennecke, RZ Universitaet Karlsruhe
 !
 !
-        USE TIMER_MPI_M, only: timer_mpi
-
         IMPLICIT NONE
         PRIVATE
 

=== modified file 'Src/MPI/mpi_siesta.f90'
--- Src/MPI/mpi_siesta.f90	2016-01-25 16:00:16 +0000
+++ Src/MPI/mpi_siesta.f90	2016-07-19 08:21:24 +0000
@@ -20,8 +20,6 @@
     trueMPI_WAIT       => MPI_WAIT,       &
     trueMPI_WAITALL    => MPI_WAITALL
 
-  USE TIMER_MPI_M, only: timer_mpi
-
 ! The following construction allows to supplant MPI_Comm_World within SIESTA,
 ! and to use it as a subroutine with its own internal MPI communicator.
 ! JMS. Oct.2010

=== removed file 'Src/MPI/timer_mpi.F90'
--- Src/MPI/timer_mpi.F90	2016-01-25 16:00:16 +0000
+++ Src/MPI/timer_mpi.F90	1970-01-01 00:00:00 +0000
@@ -1,26 +0,0 @@
-! ---
-! Copyright (C) 1996-2016	The SIESTA group
-!  This file is distributed under the terms of the
-!  GNU General Public License: see COPYING in the top directory
-!  or http://www.gnu.org/copyleft/gpl.txt .
-! See Docs/Contributors.txt for a list of contributors.
-! ---
-MODULE timer_mpi_m
-
-! Disconnectable interface to siesta's timer routine. 
-! J.M.Soler. May.2009
-
-CONTAINS
-
-  SUBROUTINE timer_mpi( name, opt )
-    character(len=*), intent(in):: name
-    integer,          intent(in):: opt
-
-#ifdef MPI_TIMING
-    external timer
-    call timer( name, opt )
-#endif
-
-  END SUBROUTINE timer_mpi
-
-END MODULE timer_mpi_m

=== modified file 'Src/Makefile'
--- Src/Makefile	2016-07-08 00:16:48 +0000
+++ Src/Makefile	2016-07-19 08:21:24 +0000
@@ -44,6 +44,7 @@
 		/^m_ts_io.o:/s/m_tbt_kpoints.o//"  Makefile > tmp.Makefile
 	@mv tmp.Makefile Makefile
 #
+<<<<<<< TREE
 ARCH_MAKE?=$(MAIN_OBJDIR)/arch.make
 include $(ARCH_MAKE)
 #
@@ -57,6 +58,10 @@
 INCFLAGS:= $(NETCDF_INCFLAGS)  $(PSML_INCFLAGS) $(NCPS_INCFLAGS) \
            $(PSOP_INCFLAGS) $(XMLF90_INCFLAGS) $(INCFLAGS)
 #
+=======
+include arch.make
+INCFLAGS:= -I. $(NETCDF_INCFLAGS) $(INCFLAGS)
+>>>>>>> MERGE-SOURCE
 # For removing any -ipo compilation in sub directories...
 # Later compilers are also having this enabled, and it lets you
 # specify what to not be used in libraries.
@@ -96,7 +101,7 @@
 	chempot.o coceri.o coxmol.o cross.o compute_norm.o\
 	denmat.o denmatlomem.o detover.o dfscf.o m_diagon.o diagon.o digcel.o \
         fft.o dhscf.o constr.o diagk_file.o \
-	diagg.o diagk.o diagkp.o diag2g.o diag2k.o diagpol.o \
+	diagg.o diagk.o diagkp.o diag2g.o diag2k.o diagmemory.o diagpol.o \
 	diagsprl.o dipole.o dismin.o dnaefs.o doping_uniform.o dot.o  \
 	m_efield.o egandd.o ener3.o ener3lomem.o errorf.o extrapolon.o \
 	fixed.o interpolation.o gradient.o gradientlomem.o grdsam.o \
@@ -130,7 +135,7 @@
         precision.o sys.o m_cell.o files.o \
         spatial.o parallel.o parallelsubs.o  parsing.o chemical.o atom.o atmparams.o \
         m_mpi_utils.o m_fdf_global.o m_history.o m_iorho.o  \
-        atmfuncs.o listsc.o memoryinfo.o m_memory.o sorting.o \
+        atmfuncs.o listsc.o memory_log.o sorting.o \
         atomlist.o atm_types.o old_atmfuncs.o radial.o \
         alloc.o spher_harm.o periodic_table.o version.o timestamp.o \
         basis_types.o xml.o basis_specs.o basis_io.o\
@@ -164,7 +169,8 @@
 	write_orb_indx.o \
 	m_hs_matrix.o kpoint_convert.o m_glob_sparse.o\
         die.o m_dminim.o m_zminim.o m_svd.o compute_max_diff.o \
-        save_density_matrix.o \
+        save_density_matrix.o alloc_error_report.o\
+        alloc_memory_event.o\
         m_rhog.o rhofft.o m_diis.o compute_energies.o \
         class_Vector.o class_Pair_Vectors.o class_Fstack_Pair_Vectors.o\
         m_target_stress.o\
@@ -179,8 +185,26 @@
 OBJS += m_cite.o
 
 #--------------------------------------------------------------
+<<<<<<< TREE
 
 INCFLAGS:=$(INCFLAGS) $(NETCDF_INCFLAGS)
+=======
+# FoX whatnot
+#
+# FoX build targets:
+FoX_configured=FoX/.config
+FoX_built=FoX/.FoX
+#
+# This is how we pick up modules and libraries for FoX:
+FoX_FCFLAGS=`FoX/FoX-config --fcflags`
+FoX_LIBS=`FoX/FoX-config --libs --wcml`
+#
+# And add them to global compiler flags:
+INCFLAGS:=$(INCFLAGS) $(FoX_FCFLAGS) 
+#
+# First, it needs to be configured. This may have been done
+# by the main SIESTA configure, but in case not:
+>>>>>>> MERGE-SOURCE
 #
 FC_DEFAULT:=$(FC)
 FC_SERIAL?=$(FC_DEFAULT)
@@ -200,6 +224,7 @@
 	FFFLAGS="$(FFLAGS:$(IPO_FLAG)=)" module)
 #
 #--------------------------------------------------------------
+<<<<<<< TREE
 XC=libSiestaXC.a
 $(XC): 
 	(cd SiestaXC ; $(MAKE) \
@@ -207,6 +232,11 @@
                     "VPATH_ROOT=$(VPATH)"  \
 	            "INCFLAGS=-I../MPI" \
 		    "FFLAGS=$(FFLAGS:$(IPO_FLAG)=)" module )
+=======
+include $(GRIDXC_ROOT)/gridxc.mk
+XC=$(GRIDXC_LIBS)
+INCFLAGS:=  $(INCFLAGS) $(GRIDXC_INCFLAGS)
+>>>>>>> MERGE-SOURCE
 #--------------------------------------------------------------
 FDF=libfdf.a
 $(FDF): 
@@ -355,10 +385,10 @@
 	(cd psoplib/src ; $(MAKE) ARCH_MAKE=$(ARCH_MAKE) clean)
 	@if [ -d MPI ] ; then (cd MPI && $(MAKE) clean ) ; fi
 	(cd Libs ; $(MAKE) clean )
-	(cd SiestaXC ; $(MAKE) clean )
 
 # DO NOT DELETE THIS LINE - used by make depend
-alloc.o: debugmpi.o m_io.o parallel.o precision.o sys.o
+alloc_error_report.o: parallel.o
+alloc_memory_event.o: memory_log.o
 amn.o: alloc.o atmfuncs.o atomlist.o m_orderbands.o m_trialorbitalclass.o
 amn.o: matel_registry.o mneighb.o new_matel.o parallel.o parallelsubs.o
 amn.o: precision.o siesta2wannier90.o siesta_geom.o sys.o
@@ -389,16 +419,16 @@
 born_charge.o: siesta_geom.o siesta_options.o sparse_matrices.o
 broadcast_basis.o: atm_types.o ldau_specs.o m_mpi_utils.o parallel.o radial.o
 broadcast_projections.o: m_trialorbitalclass.o parallel.o siesta2wannier90.o
-broyden_optim.o: m_broyddj_nocomm.o m_memory.o parallel.o precision.o
+broyden_optim.o: m_broyddj_nocomm.o memory_log.o parallel.o precision.o
 broyden_optim.o: siesta_options.o sys.o units.o
 bsc_cellxc.o: alloc.o bsc_xcmod.o cellxc_mod.o mesh.o moremeshsubs.o parallel.o
 bsc_cellxc.o: parallelsubs.o precision.o sys.o
 bsc_xcmod.o: parallel.o precision.o sys.o
 cart2frac.o: sys.o
-cdiag.o: alloc.o m_spin.o memoryinfo.o parallel.o precision.o sys.o
+cdiag.o: alloc.o diagmemory.o m_spin.o parallel.o precision.o sys.o
 cell_broyden_optim.o: m_broyddj_nocomm.o parallel.o precision.o sys.o units.o
 cell_broyden_optim.o: zmatrix.o
-cell_fire_optim.o: alloc.o m_fdf_global.o m_fire.o m_memory.o parallel.o
+cell_fire_optim.o: alloc.o m_fdf_global.o m_fire.o memory_log.o parallel.o
 cell_fire_optim.o: precision.o siesta_options.o sys.o zmatrix.o
 cellsubs.o: precision.o
 cellxc_mod.o: bsc_xcmod.o sys.o
@@ -463,8 +493,9 @@
 diagk_file.o: fermid.o iowfs_netcdf.o parallel.o parallelsubs.o precision.o
 diagk_file.o: sys.o writewave.o
 diagkp.o: alloc.o fermid.o parallel.o parallelsubs.o precision.o sys.o
-diagon.o: alloc.o densematrix.o m_diagon.o m_memory.o parallel.o parallelsubs.o
-diagon.o: precision.o siesta_options.o sys.o
+diagmemory.o: precision.o
+diagon.o: alloc.o densematrix.o m_diagon.o memory_log.o parallel.o
+diagon.o: parallelsubs.o precision.o siesta_options.o sys.o
 diagonalizeHk.o: alloc.o atomlist.o densematrix.o m_orderbands.o m_spin.o
 diagonalizeHk.o: parallel.o parallelsubs.o precision.o siesta2wannier90.o
 diagonalizeHk.o: sparse_matrices.o units.o
@@ -488,8 +519,8 @@
 ener3lomem.o: alloc.o globalise.o m_mpi_utils.o onmod.o precision.o
 extrapolon.o: parallel.o precision.o sys.o
 fermid.o: errorf.o parallel.o precision.o sys.o
-fft.o: alloc.o fft1d.o m_timer.o mesh.o parallel.o parallelsubs.o precision.o
-fft.o: sys.o
+fft.o: alloc.o m_fft_gpfa.o m_timer.o mesh.o parallel.o parallelsubs.o
+fft.o: precision.o sys.o
 fft1d.o: parallel.o precision.o sys.o
 final_H_f_stress.o: alloc.o atomlist.o dnaefs.o files.o grdsam.o kinefsm.o
 final_H_f_stress.o: ldau.o ldau_specs.o m_dipol.o m_energies.o m_forces.o
@@ -600,7 +631,6 @@
 m_iostruct.o: alloc.o files.o m_mpi_utils.o parallel.o precision.o
 m_iostruct.o: siesta_geom.o sys.o units.o
 m_kinetic.o: precision.o
-m_memory.o: memoryinfo.o parallel.o sys.o
 m_mpi_utils.o: precision.o sys.o
 m_noccbands.o: alloc.o atmfuncs.o m_spin.o parallel.o precision.o siesta_geom.o
 m_noccbands.o: sys.o
@@ -656,16 +686,21 @@
 matel_registry.o: m_trialorbitalclass.o precision.o radial.o spher_harm.o sys.o
 md_out.o: files.o m_energies.o precision.o sys.o units.o
 md_utils.o: precision.o
-memory.o: alloc.o memoryinfo.o parallel.o precision.o
-memoryinfo.o: precision.o
+memory.o: memory_log.o parallel.o
+memory_log.o: m_io.o parallel.o precision.o
 mesh.o: precision.o
 meshcomm.o: mesh.o precision.o
 meshdscf.o: alloc.o atomlist.o m_dscfcomm.o meshphi.o parallel.o parallelsubs.o
 meshdscf.o: precision.o
 meshphi.o: alloc.o precision.o
 meshsubs.o: alloc.o atm_types.o atmfuncs.o cellsubs.o cellxc_mod.o chkgmx.o
+<<<<<<< TREE
 meshsubs.o: fft1d.o mesh.o meshphi.o moremeshsubs.o parallel.o parallelsubs.o
 meshsubs.o: precision.o siesta_cml.o sys.o
+=======
+meshsubs.o: m_fft_gpfa.o mesh.o meshphi.o moremeshsubs.o parallel.o
+meshsubs.o: parallelsubs.o precision.o radial.o siesta_cml.o sys.o
+>>>>>>> MERGE-SOURCE
 metaforce.o: alloc.o parallel.o precision.o sys.o
 minvec.o: cellsubs.o precision.o sorting.o sys.o
 mixer.o: atomlist.o m_broyden_mixing.o m_fire_mixing.o m_pulay.o m_spin.o
@@ -734,8 +769,8 @@
 proximity_check.o: siesta_geom.o siesta_options.o units.o
 radfft.o: alloc.o bessph.o m_fft_gpfa.o precision.o
 radial.o: alloc.o interpolation.o precision.o xml.o
-rdiag.o: alloc.o m_diagon.o memoryinfo.o parallel.o precision.o sys.o
-read_options.o: files.o m_target_stress.o memoryinfo.o parallel.o precision.o
+rdiag.o: alloc.o diagmemory.o m_diagon.o parallel.o precision.o sys.o
+read_options.o: diagmemory.o files.o m_target_stress.o parallel.o precision.o
 read_options.o: siesta_cml.o siesta_options.o sys.o units.o
 read_xc_info.o: parallel.o precision.o sys.o
 readsp.o: parallel.o precision.o sys.o
@@ -789,8 +824,8 @@
 siesta_analysis.o: siesta_geom.o siesta_options.o sparse_matrices.o units.o
 siesta_analysis.o: write_subs.o writewave.o zmatrix.o
 siesta_cmlsubs.o: files.o parallel.o siesta_cml.o timestamp.o 
-siesta_end.o: alloc.o bands.o densematrix.o fixed.o m_dscfcomm.o m_pulay.o
-siesta_end.o: m_rhog.o m_wallclock.o meshdscf.o meshphi.o moremeshsubs.o
+siesta_end.o: bands.o densematrix.o fixed.o m_dscfcomm.o m_pulay.o m_rhog.o
+siesta_end.o: m_wallclock.o memory_log.o meshdscf.o meshphi.o moremeshsubs.o
 siesta_end.o: parallel.o siesta_cml.o siesta_cmlsubs.o siesta_master.o
 siesta_end.o: sparse_matrices.o timestamp.o
 siesta_forces.o: compute_dm.o compute_energies.o compute_max_diff.o
@@ -806,10 +841,10 @@
 siesta_init.o: ioxv.o kpoint_grid.o kpoint_pdos.o ksvinit.o m_check_supercell.o
 siesta_init.o: m_cite.o m_energies.o m_eo.o m_forces.o m_gamma.o m_iostruct.o
 siesta_init.o: m_mpi_utils.o m_rmaxh.o m_spin.o m_steps.o m_timer.o
-siesta_init.o: m_wallclock.o metaforce.o molecularmechanics.o parallel.o
-siesta_init.o: parallelsubs.o projected_DOS.o siesta_cmlsubs.o siesta_geom.o
-siesta_init.o: siesta_options.o sparse_matrices.o struct_init.o sys.o timer.o
-siesta_init.o: timestamp.o ts_init.o writewave.o zmatrix.o
+siesta_init.o: m_wallclock.o memory_log.o metaforce.o molecularmechanics.o
+siesta_init.o: parallel.o parallelsubs.o projected_DOS.o siesta_cmlsubs.o
+siesta_init.o: siesta_geom.o siesta_options.o sparse_matrices.o struct_init.o
+siesta_init.o: sys.o timer.o timestamp.o ts_init.o writewave.o zmatrix.o
 siesta_master.o: iopipes.o iosockets.o m_fdf_global.o precision.o sys.o
 siesta_move.o: atomlist.o broyden_optim.o cell_broyden_optim.o
 siesta_move.o: cell_fire_optim.o dynamics.o fire_optim.o ioxv.o m_energies.o
@@ -873,7 +908,6 @@
 zmatrix.o: alloc.o m_cell.o parallel.o precision.o siesta_geom.o sys.o units.o
 aux_proj.o: atom.o
 band.o: bands.o
-diagmemory.o: memoryinfo.o
 f90sockets.o: fsockets.o
 fsiesta.o: fsiesta_sockets.o
 listsc_module.o: listsc.o

=== modified file 'Src/SiestaXC/makefile'
--- Src/SiestaXC/makefile	2015-07-19 05:13:23 +0000
+++ Src/SiestaXC/makefile	2016-07-19 08:21:24 +0000
@@ -17,7 +17,7 @@
 module:  libSiestaXC.a
 	cp *.mod *.a ..
 #
-SIESTA_SRCS= alloc.F90 bessph.f cellsubs.f  debugmpi.F \
+SIESTA_SRCS= alloc.F90 memory_log.F90 bessph.f cellsubs.f  debugmpi.F \
              chkgmx.f fft1d.F interpolation.f90  \
              minvec.f m_io.f moreParallelSubs.F90 \
              m_timer.F90 timer_tree.F90 m_walltime.f90 parallel.F \
@@ -71,7 +71,7 @@
 	rm -fr *.o *.*d *.a siestaXC.tgz
 #
 # DO NOT DELETE THIS LINE - used by make depend
-alloc.o: debugmpi.o m_io.o parallel.o precision.o sys.o
+alloc.o: memory_log.o
 am05.o: precision.o sys.o
 atomxc.o: alloc.o ggaxc.o ldaxc.o mesh1d.o precision.o radfft.o
 atomxc.o: sys.o vdwxc.o xcmod.o
@@ -91,6 +91,7 @@
 ldaxc.o: precision.o sys.o
 m_io.o: sys.o
 m_timer.o: m_io.o m_walltime.o moreParallelSubs.o parallel.o precision.o sys.o
+memory_log.o: precision.o parallel.o m_io.o
 mesh1d.o: precision.o
 mesh3d.o: alloc.o debugxc.o parallel.o precision.o sorting.o sys.o
 minvec.o: cellsubs.o precision.o sorting.o sys.o

=== modified file 'Src/SiestaXC/siestaxc.F90'
--- Src/SiestaXC/siestaxc.F90	2015-06-09 13:34:25 +0000
+++ Src/SiestaXC/siestaxc.F90	2016-07-19 08:21:24 +0000
@@ -20,7 +20,7 @@
 ! Extra utilities placed here for non-siesta users
 ! See correspondig modules for usage documentation
 !   nfft                 ! Get allowed sizes for FFTs
-!   alloc_report         ! Set and print allocation report
+!   memory_report         ! Set and print allocation report
 !   setDebugOutputUnit   ! Initialize debug report
 !   closeDebugOutputFile ! Print debug report
 !   timer_report         ! Print report of CPU times
@@ -429,7 +429,7 @@
 !
 !******************************************************************************
 !
-! SUBROUTINE alloc_report( level, unit, file, printNow, threshold )
+! SUBROUTINE memory_report( level, unit, file, printNow, threshold )
 !   Sets the output file for the allocation report
 ! INPUT (optional):
 !   integer      :: level     : Level (detail) of report
@@ -445,14 +445,14 @@
 ! level=2 : detailed report created but printed only upon request
 ! level=3 : detailed report printed at every new memory peak
 ! level=4 : print every individual reallocation or deallocation
-!   If unit is present, alloc_report merely takes note of it for
+!   If unit is present, memory_report merely takes note of it for
 ! future use, assuming that it has been already open outside.
 ! In this case, file is not used.
 !   If unit is absent, and file is present, a file with that
 ! name is open for future use.
 !   If both arguments are absent, a file named 'alloc_report'
 ! is open for future use.
-!   If alloc_report is called with printNow=.true. several times in
+!   If memory_report is called with printNow=.true. several times in
 ! a program, with the same unit or file argument, the subsequent 
 ! reports are written consecutively in the same file, each with a 
 ! time stamp header.
@@ -712,7 +712,7 @@
 ! Extra utilities placed here for non-siesta users
 ! See correspondig modules for usage documentation
   USE fft1d,    only: nfft                 ! Get allowed sizes for FFTs
-  USE alloc,    only: alloc_report         ! Set and print allocation report
+  USE memory_log, only: memory_report         ! Set and print allocation report
 #ifdef DEBUG_XC
   USE debugXC,  only: setDebugOutputUnit   ! Set debug report
   USE debugXC,  only: closeDebugOutputFile ! Print debug report

=== added file 'Src/Sys/GRIDXC.make'
--- Src/Sys/GRIDXC.make	1970-01-01 00:00:00 +0000
+++ Src/Sys/GRIDXC.make	2016-07-19 08:21:24 +0000
@@ -0,0 +1,55 @@
+# 
+# This file is part of the SIESTA package.
+#
+# Copyright (c) Fundacion General Universidad Autonoma de Madrid:
+# E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal
+# and J.M.Soler, 1996- .
+# 
+# Use of this software constitutes agreement with the full conditions
+# given in the SIESTA license, as signed by all legitimate users.
+#
+SIESTA_ARCH=gfortran-macosx64-openmpi
+# The only thing you should change is the location of the libraries
+# on your computer
+#
+FC=mpif90
+FC_SERIAL=gfortran
+#
+GRIDXC_ROOT=$(HOME)/lib/gfortran/gridxc-mpi
+GRIDXC_SERIAL_ROOT=$(HOME)/lib/gfortran/gridxc
+#
+FC_ASIS=$(FC)
+#
+###FFLAGS= -g -O2 # -Wall
+FFLAGS_CHECKS= -O0 -g -fcheck=all
+FFLAGS= -O0 -g -fcheck=all
+FFLAGS_DEBUG= -g -O0
+RANLIB=echo
+COMP_LIBS=
+#
+NETCDF_ROOT=/usr/local
+NETCDF_INCFLAGS=-I$(NETCDF_ROOT)/include
+FPPFLAGS_CDF=-DCDF
+NETCDF_LIBS= -L$(NETCDF_ROOT)/lib -lnetcdff
+#
+MPI_INTERFACE=libmpi_f90.a
+MPI_INCLUDE=.      # Note . for no-op
+FPPFLAGS_MPI=-DMPI
+
+LIBS=-L/opt/scalapack/openmpi-1.6.1-gfortran/lib \
+        -lscalapack -ltmg -lreflapack -lrefblas \
+      $(NETCDF_LIBS)
+
+SYS=nag
+FPPFLAGS= $(FPPFLAGS_CDF) $(FPPFLAGS_MPI) -DF2003
+#
+#
+.F.o:
+	$(FC) -c $(FFLAGS) $(INCFLAGS)  $(FPPFLAGS) $<
+.f.o:
+	$(FC) -c $(FFLAGS) $(INCFLAGS)   $<
+.F90.o:
+	$(FC) -c $(FFLAGS) $(INCFLAGS)  $(FPPFLAGS) $<
+.f90.o:
+	$(FC) -c $(FFLAGS) $(INCFLAGS)   $<
+#

=== modified file 'Src/alloc.F90'
--- Src/alloc.F90	2016-01-28 13:41:07 +0000
+++ Src/alloc.F90	2016-07-19 08:21:24 +0000
@@ -9,7 +9,10 @@
 !
 ! ==================================================================
 ! Allocation, reallocation, and deallocation utility routines
+! for pointers
+!
 ! Written by J.M.Soler. May 2000.
+! Re-organized by A. Garcia, June 2015.
 ! ==================================================================
 ! SUBROUTINE alloc_default( old, new, restore, &
 !                           copy, shrink, imin, routine )
@@ -45,44 +48,6 @@
 ! Notice that, if the restore call is skipped, the new defaults will
 ! stay in effect until a new call to alloc_dafault is made.
 ! ==================================================================
-! SUBROUTINE alloc_report( level, unit, file, printNow, threshold )
-!   Sets the output file for the allocation report
-! INPUT (optional):
-!   integer      :: level     : Level (detail) of report
-!   integer      :: unit      : Output file unit
-!   character*(*):: file      : Output file name
-!   logical      :: printNow  : If present & true => print report now
-!   real(dp)     :: threshold : Memory threshold (in bytes) to print
-!                               the memory use of any given array 
-! BEHAVIOR:
-!   The detail/extent of the report increses with the value of level:
-! level=0 : no report at all (the default)
-! level=1 : only total memory peak and where it occurred
-! level=2 : detailed report created but printed only upon request
-! level=3 : detailed report printed at every new memory peak
-! level=4 : print every individual reallocation or deallocation
-!   If unit is present, alloc_report merely takes note of it for
-! future use, assuming that it has been already open outside.
-! In this case, file is not used.
-!   If unit is absent, and file is present, a file with that
-! name is open for future use.
-!   If both arguments are absent, a file named 'alloc_report'
-! is open for future use.
-!   If alloc_report is called with printNow=.true. several times in
-! a program, with the same unit or file argument, the subsequent 
-! reports are written consecutively in the same file, each with a 
-! time stamp header.
-!   If threshold is not present, threshold=0 is assumed.
-!   In parallel execution, the report sections that involve every
-! reallocation (levels 1, 3, and 4) are written only by node 0.
-! The section that is written upon request (level 2) is written
-! only by the node with the highest peak of memory up to that time,
-! but it contains a summary of the memory used by all other nodes.
-!   In parallel execution, the nodes that share the same file
-! system (e.g. different chip cores or NFS-connected nodes) write
-! on the same file. Otherwise they write on files with the same name 
-! in their local disks.
-! ==================================================================
 ! SUBROUTINE re_alloc( array, [i1min,] i1max,
 !                      [[i2min,] i2max, [[i3min,] i3max]],
 !                      name, routine, copy, shrink )
@@ -138,22 +103,21 @@
 ! zero (integer and real), .false. (logical), or blank (character).
 !   If imin>imax for any dimension, the array pointer returns
 ! associated to a zero-size array.
-!   Besides allocating or reallocating the array, re_alloc keeps a count
-! of memory usage (and prints a report in a file previously fixed by a
-! call to alloc_report). Thus, it is not recommended to call re_alloc
-! to reallocate an array not allocated by it the first time.
-!   If name is not present, the memory count associated to the
-! allocation/deallocation is still made, but the allocation report
-! will account the array under the generic name 'unknown'.
-!   The routine argument is NOT used to classify the counting of
-! memory usage. The classification uses only the name argument.
-! This is because a pointer may be allocated in one routine and
-! deallocated in a different one (i.e. when it is used to return an
-! array whose size is not known in advance). However, the routine
-! argument is reported when alloc_report=4, and it is also used to
-! report in which routine the memory peack occurs. If you want the
-! routine name to be used for classification, you should include it
-! as part of the name argument, like in name='matInvert '//'aux'.
+!
+!   Besides allocating or reallocating the array, re_alloc calls
+! the external routine 'alloc_memory_event' with the number
+! of bytes involved in the allocation and a string identifier
+! built from the 'routine' and 'name' arguments: 'routine@name'.
+! Clients of this module can process this information at will.
+!
+!   Error conditions are reported via a callback to the external
+! routine 'alloc_error_report', with a string message and an
+! integer code.
+! Clients of this module can process this information at will.
+!
+! In future, an extra 'stat' argument might be included in the calls
+! to re_alloc and de_alloc for finer control.
+!
 ! ==================================================================---
 ! SUBROUTINE de_alloc( array, name, routine )
 ! INPUT (optional):
@@ -170,69 +134,47 @@
 ! Equally, arrays allocated or reallocated by re_alloc should be 
 ! deallocated by dealloc.
 ! ==================================================================---
-! SUBROUTINE alloc_count( delta_size, type, name, routine )
-! INPUT:
-!   integer         :: delta_size : +/-size(array)
-!                                   + => allocation
-!                                   - => deallocation
-!   character       :: type       : 'I' => integer
-!                                   'E' => integer*8
-!                                   'R' => real*4
-!                                   'D' => real*8
-!                                   'L' => logical
-!                                   'S' => character (string)
-! INPUT (optional):
-!   character(len=*) :: name      : Actual array name or a label for it
-!   character(len=*) :: routine   : Name of the calling routine
-!                                   or routine section
-! USAGE:
-!   integer,         allocatable:: intArray(:)
-!   double precision,allocatable:: doubleArray(:)
-!   complex,         allocatable:: complexArray(:)
-!   allocate( intArray(n), doubleArray(n), complexArray(n) )
-!   call alloc_count(   +n, 'I', 'intArray',  programName )
-!   call alloc_count(   +n, 'D', 'doubleArray', programName )
-!   call alloc_count( +2*n, 'R', 'complexArray', programName )
-!   deallocate( intArray, doubleArray, complexArray )
-!   call alloc_count(   -n, 'I', 'intArray',  programName )
-!   call alloc_count(   -n, 'D', 'doubleArray', programName )
-!   call alloc_count( -2*n, 'R', 'complexArray', programName )
-!
-! ==================================================================---
-
 MODULE alloc
-
-  use precision, only: sp        ! Single precision real type
-  use precision, only: dp        ! Double precision real type
-  use parallel,  only: Node      ! My processor node index
-  use parallel,  only: Nodes     ! Number of parallel processors
-  use parallel,  only: ionode    ! Am I the I/O processor?
-  use parallel,  only: parallel_init  ! Initialize parallel variables
-  use sys,       only: die       ! Termination routine
-  use m_io,      only: io_assign ! Get and reserve an available IO unit
-#ifdef MPI
-!  use mpi_siesta
-  use mpi_siesta, only: MPI_AllGather
-  use mpi_siesta, only: MPI_Barrier
-  use mpi_siesta, only: MPI_Bcast
-  use mpi_siesta, only: MPI_Comm_World
-  use mpi_siesta, only: MPI_double_precision
-  use mpi_siesta, only: MPI_integer
-  use mpi_siesta, only: MPI_character
-#endif
-
+!
+! This module has no external build dependencies
+! Final executables must resolve the symbols for the two handlers
+!   alloc_memory_event
+!   alloc_error_report
+! with interfaces specified below
+!
   implicit none
 
 PUBLIC ::             &
   alloc_default,      &! Sets allocation defaults
-  alloc_report,       &! Sets log report defaults
   re_alloc,           &! Allocation/reallocation
   de_alloc,           &! Deallocation
-  alloc_count,        &! Memory counting for external allocs
   allocDefaults        ! Derived type to hold allocation defaults
 
 PRIVATE      ! Nothing is declared public beyond this point
 
+integer, parameter :: sp = selected_real_kind(5,10)
+integer, parameter :: dp = selected_real_kind(10,100)
+
+! Interfaces to external routines that must be provided
+! by the calling program
+!
+interface
+   ! Error message and integer code
+   ! If 'code' is 0, this is the last call in a series
+   ! (see below for usage)
+   subroutine alloc_error_report(str,code)
+     character(len=*), intent(in) :: str
+     integer, intent(in)          :: code
+   end subroutine alloc_error_report
+   !
+   ! Logger for memory events
+   !
+   subroutine alloc_memory_event(bytes,name)
+     integer, intent(in)          :: bytes
+     character(len=*), intent(in) :: name
+   end subroutine alloc_memory_event
+end interface
+
   interface de_alloc
     module procedure &
       dealloc_i1, dealloc_i2, dealloc_i3,             &
@@ -265,14 +207,6 @@
     DEFAULT_NAME = 'unknown_name'         ! Array name default
   character(len=*), parameter :: &
     DEFAULT_ROUTINE = 'unknown_routine'   ! Routine name default
-  integer, save ::               &
-    REPORT_LEVEL = 0,            &! Level (detail) of allocation report
-    REPORT_UNIT  = 0              ! Output file unit for report
-  character(len=50), save ::     &
-    REPORT_FILE = 'alloc_report'  ! Output file name for report
-  real(dp), save ::              &
-    REPORT_THRESHOLD = 0          ! Memory threshold (in bytes) to print
-                                  ! the memory use of any given array 
 
   ! Derived type to hold allocation default options
   type allocDefaults
@@ -286,28 +220,6 @@
   ! Object to hold present allocation default options
   type(allocDefaults), save :: DEFAULT
 
-  ! Internal auxiliary type for a binary tree
-  type TREE
-    character(len=80)   :: name  ! Name of an allocated array
-    real(DP)            :: mem   ! Present memory use of the array
-    real(DP)            :: max   ! Maximum memory use of the array
-    real(DP)            :: peak  ! Memory use of the array during
-                                 !   peak of total memory
-    type(TREE), pointer :: left  ! Pointer to data of allocated arrays 
-                                 !   preceeding in alphabetical order
-    type(TREE), pointer :: right ! Pointer to data of allocated arrays 
-                                 !   trailing in alphabetical order
-  end type TREE
-
-  ! Global variables used to store allocation data
-  real(DP),   parameter     :: MBYTE = 1.e6_dp
-  type(TREE), pointer, save :: REPORT_TREE
-  real(DP),            save :: TOT_MEM  = 0._dp
-  real(DP),            save :: PEAK_MEM = 0._dp
-  character(len=80),   save :: PEAK_ARRAY = ' '
-  character(len=32),   save :: PEAK_ROUTINE = ' '
-  integer,             save :: MAX_LEN  = 0
-  
   ! Other common variables
   integer :: IERR
   logical :: ASSOCIATED_ARRAY, NEEDS_ALLOC, NEEDS_COPY, NEEDS_DEALLOC
@@ -336,74 +248,6 @@
 END SUBROUTINE alloc_default
 
 ! ==================================================================
-
-SUBROUTINE alloc_report( level, unit, file, printNow, threshold )
-
-implicit none
-
-integer,          optional, intent(in) :: level, unit
-character(len=*), optional, intent(in) :: file
-logical,          optional, intent(in) :: printNow
-real(dp),         optional, intent(in) :: threshold
-
-logical open
-
-#ifdef MPI
-integer MPIerror
-#endif
-
-if (present(level)) then
-  REPORT_LEVEL = level
-end if
-
-if (node == 0) then
-  if (present(unit)) then  ! Assume that unit has been open outside
-    if (unit > 0) then
-      REPORT_UNIT = unit
-      if (present(file)) then
-        REPORT_FILE = file
-      else
-        REPORT_FILE = 'unknown'
-      end if
-    end if
-  else if (present(file)) then    ! If file is the same, do nothing
-    if (file /= REPORT_FILE) then ! Check if file was open outside
-      REPORT_FILE = file
-      inquire( file=REPORT_FILE, opened=open, number=REPORT_UNIT )
-      if (.not.open) then         ! Open new file
-        call io_assign(REPORT_UNIT)
-        open( REPORT_UNIT, file=REPORT_FILE, status='unknown')
-        write(REPORT_UNIT,*) ' '  ! Overwrite previous reports
-      end if
-    end if
-  else if (REPORT_UNIT==0) then   ! No unit has been open yet
-    REPORT_FILE = 'alloc_report'
-    call io_assign(REPORT_UNIT)
-    open( REPORT_UNIT, file=REPORT_FILE, status='unknown')
-    write(REPORT_UNIT,*) ' '      ! Overwrite previous reports
-  end if
-end if
-
-#ifdef MPI
-! Distribute information to other nodes and open REPORT_UNIT
-call MPI_Bcast(REPORT_LEVEL,1,MPI_integer,0,MPI_Comm_World,MPIerror)
-call MPI_Bcast(REPORT_UNIT,1,MPI_integer,0,MPI_Comm_World,MPIerror)
-call MPI_Bcast(REPORT_FILE,50,MPI_character,0,MPI_Comm_World,MPIerror)
-! JMS: open file only in node 0
-!if (node > 0) then
-!  open( REPORT_UNIT, file=REPORT_FILE )
-!end if
-#endif
-
-if (present(threshold)) REPORT_THRESHOLD = threshold
-
-if (present(printNow)) then
-  if (printNow) call print_report( )
-end if
-
-END SUBROUTINE alloc_report
-
-! ==================================================================
 ! Integer array reallocs
 ! ==================================================================
 
@@ -447,7 +291,6 @@
 if (NEEDS_DEALLOC .and. .not.NEEDS_COPY) then
   call alloc_count( -size(old_array), type, name, routine )
   deallocate(old_array,stat=IERR)
-  call alloc_err( IERR, name, routine, old_bounds )
 end if
 
 ! Allocate new space
@@ -1816,8 +1659,53 @@
 
 ! ==================================================================
 
+SUBROUTINE alloc_err( ierr, name, routine, bounds )
+implicit none
+
+integer,                    intent(in) :: ierr
+character(len=*), optional, intent(in) :: name
+character(len=*), optional, intent(in) :: routine
+integer, dimension(:,:), optional, intent(in) :: bounds
+
+integer i
+character(len=128) :: msg
+
+if (ierr/=0) then
+   write(msg,*) 'alloc_err: allocate status error', ierr
+   call alloc_error_report(trim(msg),1)
+  if (present(name).and.present(routine)) then
+     write(msg,*) 'alloc_err: array ', name, &
+               ' requested by ', routine
+     call alloc_error_report(trim(msg),2)
+  elseif (present(name)) then
+     write(msg,*) 'alloc_err: array ', name, &
+               ' requested by unknown'
+     call alloc_error_report(trim(msg),3)
+  elseif (present(routine)) then
+     write(msg,*) 'alloc_err: array unknown', &
+               ' requested by ', routine
+     call alloc_error_report(trim(msg),4)
+  endif
+  if (present(bounds)) then
+     write(msg,'(a,i3,2i10)') ('alloc_err: dim, lbound, ubound:',  &
+          i,bounds(1,i),bounds(2,i),                         &
+          i=1,size(bounds,dim=2))            
+     call alloc_error_report(trim(msg),5)
+  endif
+  call alloc_error_report("alloc_err: end of error report",0)
+end if
+
+END SUBROUTINE alloc_err
+
+! ==================================================================
+
 SUBROUTINE alloc_count( delta_size, type, name, routine )
 
+!
+!  This version simply computes the total size and calls
+!  the external routine  alloc_memory_event with the size
+!  in bytes and a string identifier of the form 'routine@name'.
+!
 implicit none
 
 integer, intent(in)          :: delta_size  ! +/-size(array)
@@ -1830,114 +1718,32 @@
 character(len=*), optional, intent(in) :: name
 character(len=*), optional, intent(in) :: routine
 
-character(len=32)   :: aname, rname
-character(len=1)    :: memType, task
-real(DP)            :: delta_mem
-logical             :: newPeak
-logical,  save      :: header_written = .false.
-logical,  save      :: tree_nullified = .false.
-integer             :: memSize
-
-! Set routine name
-if (present(routine)) then
-  rname = routine
-else
-  rname = DEFAULT%routine
-end if
-
-! Call siesta counting routine 'memory'
-! Switched off in Aug.2009, and made 'memory' call alloc_count instead
-! if (delta_size > 0) then
-!   task = 'A'
-! else
-!   task = 'D'
-! end if
-! select case( type )
-! case ('R')         ! Real --> single
-!   memType = 'S'
-!   memSize = abs(delta_size)
-! case ('S')         ! Character (string) --> integer/4
-!   memType = 'I'
-!   memSize = abs(delta_size) / type_mem('I')
-! case default
-!   memType = type
-!   memSize = abs(delta_size)
-! end select
-! call memory( task, memType, memSize, trim(rname) )
-
-
-if (REPORT_LEVEL <= 0) return
+character(len=32)   :: aname
+integer             :: bytes
 
 ! Compound routine+array name
 if (present(name) .and. present(routine)) then
-  aname = trim(routine)//' '//name
+  aname = trim(routine)//'@'//name
 else if (present(name) .and. DEFAULT%routine/=DEFAULT_ROUTINE) then
-  aname = trim(DEFAULT%routine)//' '//name
+  aname = trim(DEFAULT%routine)//'@'//name
 else if (present(name)) then
-  aname = name
+  aname = trim(DEFAULT_ROUTINE)//'@'//name
 else if (present(routine)) then
-  aname = trim(routine)//' '//DEFAULT_NAME
+  aname = trim(routine)//'@'//DEFAULT_NAME
 else if (DEFAULT%routine/=DEFAULT_ROUTINE) then
-  aname = trim(DEFAULT%routine)//' '//DEFAULT_NAME
+  aname = trim(DEFAULT%routine)//'@'//DEFAULT_NAME
 else
-  aname = DEFAULT_ROUTINE//' '//DEFAULT_NAME
+  aname = DEFAULT_ROUTINE//'@'//DEFAULT_NAME
 end if
 
-MAX_LEN = max( MAX_LEN, len(trim(aname)) )
-
 ! Find memory increment and total allocated memory
-delta_mem = delta_size * type_mem(type)
-TOT_MEM = TOT_MEM + delta_mem
-if (TOT_MEM > PEAK_MEM+0.5_dp) then
-  newPeak = .true.
-  PEAK_MEM = TOT_MEM
-  PEAK_ARRAY = aname
-  PEAK_ROUTINE = rname
-!  print'(/,a,f18.6),a,/)',
-!    'alloc_count: Memory peak =', PEAK_MEM/MBYTE, ' Mbytes'
-else
-  newPeak = .false.
-end if
-
-! Add/subtract/classify array memory
-if (REPORT_LEVEL > 1) then
-  if (.not.tree_nullified) then
-    nullify(report_tree)
-    tree_nullified = .true.
-  end if
-  call tree_add( report_tree, aname, delta_mem )
-  if (newPeak) call tree_peak( report_tree )
-end if
-
-! Print report, but only in node 0, as not all 
-! processors may follow the same route here
-!   The detail/extent of the report increses with the value of level:
-! level=0 : no report at all (the default)
-! level=1 : only total memory peak and where it occurred
-! level=2 : detailed report created but printed only upon request
-! level=3 : detailed report printed at every new memory peak
-! level=4 : print every individual reallocation or deallocation
-
-
-if (newPeak .and. (REPORT_LEVEL==1 .or. REPORT_LEVEL==3) .and. &
-    node == 0) then
-  call print_report(.false.)
-end if
-
-if (REPORT_LEVEL == 4 .and. node == 0) then
-  if (.not.header_written) then
-    write(REPORT_UNIT,'(/,a7,9x,1x,a4,28x,1x,2a15)') &
-     'Routine', 'Name', 'Incr. (MB)', 'Total (MB)'
-    header_written = .true.
-  end if
-  write(REPORT_UNIT,'(a16,1x,a32,1x,2f15.6)') &
-     rname, aname, delta_mem/MBYTE, TOT_MEM/MBYTE
-end if
-END SUBROUTINE alloc_count
-
-! ==================================================================
-
-INTEGER FUNCTION type_mem( var_type )
+bytes = delta_size * type_mem(type)
+
+call alloc_memory_event(bytes,trim(aname))
+
+CONTAINS
+
+  INTEGER FUNCTION type_mem( var_type )
 !
 ! It is not clear that the sizes assumed are universal for
 ! non-Cray machines...
@@ -1971,274 +1777,48 @@
 case default
   write(message,"(2a)") &
     'alloc_count: ERROR: unknown type = ', var_type
-  call die(trim(message))
+  call alloc_error_report(trim(message),0)
 end select
 
 END FUNCTION type_mem
 
-! ==================================================================
-
-RECURSIVE SUBROUTINE tree_add( t, name, delta_mem )
-
-implicit none
-type(TREE),       pointer    :: t
-character(len=*), intent(in) :: name
-real(DP),         intent(in) :: delta_mem
-
-logical, save :: warn_negative = .true.
-
-if (.not.associated(t)) then
-  allocate( t )
-  t%name = name
-  t%mem  = delta_mem
-  t%max  = delta_mem
-  t%peak = 0._dp
-  nullify( t%left, t%right )
-else if (name == t%name) then
-  t%mem = t%mem + delta_mem
-  ! The abs is to handle the case of apparent de_allocs without re_allocs,
-  ! caused by routine/name argument mismatches
-  if (abs(t%mem) > abs(t%max)) t%max = t%mem
-else if ( llt(name,t%name) ) then
-  call tree_add( t%left, name, delta_mem )
-else
-  call tree_add( t%right, name, delta_mem )
-end if
-
-if (warn_negative .and. t%mem<0._dp) then
-  call parallel_init()   ! Make sure that node and Nodes are initialized
-  if (Node==0) then
-   write(6,'(/,a,/,2a,/,a,f18.0,a)')  &
-      'WARNING: alloc-realloc-dealloc name mismatch',  &
-      '         Name: ', trim(name),                   &
-      '         Size: ', t%mem, ' Bytes'
-    if (Nodes>1) write(6,'(9x,a,i6)') 'Node:', Node
-    write(6,'(9x,a)') 'Subsequent mismatches will not be reported'
-    warn_negative = .false.  ! Print this warning only once
-  end if
-end if
-
-END SUBROUTINE tree_add
-
-! ==================================================================
-
-RECURSIVE SUBROUTINE tree_peak( t )
-
-implicit none
-type(TREE), pointer :: t
-
-if (.not.associated(t)) return
-
-t%peak = t%mem
-call tree_peak( t%left )
-call tree_peak( t%right )
-
-END SUBROUTINE tree_peak
-
-! ==================================================================
-
-RECURSIVE SUBROUTINE tree_print( t )
-
-implicit none
-type(TREE), pointer :: t
-
-if (.not.associated(t)) return
-
-call tree_print( t%left )
-
-if (abs(t%max) >= REPORT_THRESHOLD) then
-  write(REPORT_UNIT,'(a,1x,3f15.6,f9.2)') &
-    t%name(1:MAX_LEN), t%mem/MBYTE, t%max/MBYTE, t%peak/MBYTE, &
-    100._dp * t%peak / (PEAK_MEM + tiny(PEAK_MEM) )
-end if
-
-call tree_print( t%right )
-
-END SUBROUTINE tree_print
-
-! ==================================================================
-
-SUBROUTINE print_report(all)
-
-implicit none
-
-! Whether MPI reductions should be performed
-! If, not then ensure that no MPI calls are performed
-logical, intent(in), optional :: all 
-
-character(len=80)   :: string = 'Name'
-character           :: date*8, time*10, zone*5
-integer             :: iNode, peakNode
-real(dp)            :: maxPeak
-real(dp),allocatable:: nodeMem(:), nodePeak(:)
-logical             :: lall
-
-#ifdef MPI
-integer           :: MPIerror
-#endif
-
-! Enables parallel call of print-report
-lall = .true.
-if ( present(all) ) lall = all
-
-! Only if MPI should all be used
-if ( lall ) then
-! Make sure that variables node and Nodes are initialized
-call parallel_init()
-end if
-
-! Allocate and initialize two small arrays
-allocate( nodeMem(0:Nodes-1), nodePeak(0:Nodes-1) )
-! initialize (in case all == .false.)
-nodeMem = 0._dp
-nodePeak = 0._dp
-
-! Initializations for Nodes=1 (serial case)
-nodeMem(node) = TOT_MEM
-nodePeak(node) = PEAK_MEM
-peakNode = node
-
-! In parallel, find the memory values of all nodes
-#ifdef MPI
-if (Nodes > 1 .and. lall ) then
-  ! Gather the present and peak memories of all nodes
-  call MPI_AllGather( TOT_MEM, 1, MPI_double_precision, &
-                      nodeMem, 1, MPI_double_precision, &
-                      MPI_COMM_WORLD, MPIerror )
-  call MPI_AllGather( PEAK_MEM, 1, MPI_double_precision, &
-                      nodePeak, 1, MPI_double_precision, &
-                      MPI_COMM_WORLD, MPIerror )
-  ! Find the node with the highest peak of memory
-  maxPeak = 0
-  do iNode = 0,Nodes-1
-    if (nodePeak(iNode) > maxPeak) then
-      peakNode = iNode
-      maxPeak = nodePeak(iNode)
-    end if
-  end do ! iNode
-  ! Change the writing node for the peak-node information
-  if (node==0 .and. peakNode/=0) close( unit=REPORT_UNIT )
-  call MPI_Barrier( MPI_COMM_WORLD, MPIerror )
-  if (node==peakNode .and. peakNode/=0) &
-    open( unit=REPORT_UNIT, file=REPORT_FILE, &
-          status='unknown', position='append' )
-end if ! (Nodes>1)
-#endif
-
-! The report is printed by the highest-peak node
-if (node == peakNode) then
-
-  ! AG: Commented out to allow multiple batches of information
-  ! if (REPORT_LEVEL < 4) rewind(REPORT_UNIT)
-
-  call date_and_time( date, time, zone )
-
-  write(REPORT_UNIT,'(/,a,16a)')                &
-    'Allocation summary at ',                   &
-    date(1:4),'/',date(5:6),'/',date(7:8),' ',  &
-    time(1:2),':',time(3:4),':',time(5:10),' ', &
-    zone(1:3),':',zone(4:5)
-
-  if (Nodes > 1) then
-    write(REPORT_UNIT,'(/,(a,f18.6,a))')            &
-      'Present memory all nodes : ', sum(nodeMem)/MBYTE,  ' MB', &
-      'Added peak mem all nodes : ', sum(nodePeak)/MBYTE, ' MB', &
-      'Min peak memory in a node: ', minval(nodePeak)/MBYTE, ' MB', &
-      'Max peak memory in a node: ', maxval(nodePeak)/MBYTE, ' MB'
-!   Impractical for many nodes:
-!    write(REPORT_UNIT,'(/,a,/,(i6,f12.6))') &
-!      'Memory peaks of individual nodes (Mb):', &
-!      (iNode,nodePeak(iNode)/MBYTE,iNode=0,Nodes-1)
-    write(REPORT_UNIT,'(/,a,i6)') &
-      'Maximum peak of memory occurred in node:', peakNode
-  end if
-
-  write(REPORT_UNIT,'(2(/,a,f18.6,a),/,2a,/,2a)')            &
-    'Present memory allocation: ', TOT_MEM/MBYTE,  ' MB', &
-    'Maximum memory allocation: ', PEAK_MEM/MBYTE, ' MB', &
-    'Occurred after allocating: ', trim(PEAK_ARRAY),         &
-    'In routine:                ', trim(PEAK_ROUTINE)
-
-  if (REPORT_LEVEL > 1) then
-    if (REPORT_THRESHOLD > 0._dp) then
-      write(REPORT_UNIT,'(/,a,f12.6,a,/,a,1x,3a15,a9)') &
-        'Allocated sizes (in MByte) of arrays larger than ', &
-        REPORT_THRESHOLD/MBYTE, ' MB:', &
-        string(1:MAX_LEN), 'Present', 'Maximum', 'At peak', '%'
-    else
-      write(REPORT_UNIT,'(/,a,/,a,1x,3a15,a9)') &
-        'Allocated array sizes (in MByte):', &
-        string(1:MAX_LEN), 'Present', 'Maximum', 'At peak', '%'
-    end if
-    call tree_print( report_tree )
-  end if
-
-end if ! (node == peakNode)
-
-! Change again the writing node for the rest of the report
-#ifdef MPI
-if (node==peakNode .and. peakNode/=0) close( unit=REPORT_UNIT )
-if (lall) call MPI_Barrier( MPI_COMM_WORLD, MPIerror )
-if (node==0 .and. peakNode/=0) &
-  open( unit=REPORT_UNIT, file=REPORT_FILE, &
-        status='unknown', position='append' )
-#endif
-
-deallocate( nodeMem, nodePeak )
-
-END SUBROUTINE print_report
-
-! ==================================================================
-
-SUBROUTINE alloc_err( ierr, name, routine, bounds )
-#ifdef DEBUG
-      use debugMpi, only : mpiUnit
-#endif
-implicit none
-
-integer,                    intent(in) :: ierr
-character(len=*), optional, intent(in) :: name
-character(len=*), optional, intent(in) :: routine
-integer, dimension(:,:), optional, intent(in) :: bounds
-
-integer i
-
-if (ierr/=0) then
-  if (ionode) print*, 'alloc_err: allocate status error', ierr
-  if (present(name).and.present(routine)) then
-    if (ionode) print*, 'alloc_err: array ', name, &
-               ' requested by ', routine
-  elseif (present(name)) then
-    if (ionode) print*, 'alloc_err: array ', name, &
-               ' requested by unknown'
-  elseif (present(routine)) then
-    if (ionode) print* , 'alloc_err: array unknown', &
-               ' requested by ', routine
-  endif
-  if (ionode.and.present(bounds))                            &
-    print '(a,i3,2i10)', ('alloc_err: dim, lbound, ubound:',  &
-          i,bounds(1,i),bounds(2,i),                         &
-          i=1,size(bounds,dim=2))            
-#ifdef DEBUG
-  write(mpiUnit,*) 'alloc_err: allocate status error', ierr
-  if (present(name).and.present(routine)) then
-    write(mpiUnit,*) 'alloc_err: array ', name, ' requested by ', routine
-  elseif (present(name)) then
-    write(mpiUnit,*) 'alloc_err: array ', name, ' requested by unknown'
-  elseif (present(routine)) then
-    write(mpiUnit,*) 'alloc_err: array unknown requested by ', routine
-  endif
-  write(mpiUnit,'(a,i3,2i10)') ('alloc_err: dim, lbound, ubound:', &
-                      i,bounds(1,i),bounds(2,i),         &
-                      i=1,size(bounds,dim=2))
-  call pxfflush(mpiUnit)
-#endif
-
-  call die('alloc_err: allocate error')
-end if
-
-END SUBROUTINE alloc_err
-
-! ==================================================================
+END SUBROUTINE alloc_count
 
 END MODULE alloc
+
+#ifdef __TEST__MODULE__ALLOC__
+! Optional test code
+!
+program testalloc
+use alloc, only: re_alloc, de_alloc
+
+real, pointer :: x(:) => null()
+real(kind=kind(1.d0)), pointer :: y(:,:) => null()
+
+call re_alloc(x,1,10,"x","testalloc")
+call re_alloc(y,-3,4,1,3,"y","testalloc")
+print *, "Shape of x: ", shape(x)
+print *, "Shape of y: ", shape(y)
+call de_alloc(x,"x","testalloc")
+call de_alloc(y,"y","testalloc")
+
+end program testalloc
+!
+! Handlers
+! Note: In systems with weak symbols, these handlers
+! could be compiled marked as such. (Future extension)
+!
+subroutine alloc_memory_event(bytes,name)
+integer, intent(in) :: bytes
+character(len=*), intent(in) :: name
+write(*,*) "alloc: allocated ", bytes, "bytes for "//trim(name)
+end subroutine alloc_memory_event
+
+subroutine alloc_error_report(name,code)
+character(len=*), intent(in) :: name
+integer, intent(in) :: code
+write(*,*) "alloc error: "//trim(name)
+end subroutine alloc_error_report
+
+#endif
+

=== added file 'Src/alloc_error_report.F'
--- Src/alloc_error_report.F	1970-01-01 00:00:00 +0000
+++ Src/alloc_error_report.F	2016-07-19 08:21:24 +0000
@@ -0,0 +1,55 @@
+!--------------------------------------------------
+! Stand-alone routine to capture error messages from
+! the alloc module
+!
+! This functionality could be made more general,
+! and use a uniform interface for all the utility
+! modules developed in-house. (Let's say, call it
+! 'error_report' with severity arguments, etc).
+!
+! Each program using the alloc module needs to
+! provide a routine with the proper interface, but
+! accomodating the needs and conventions of the program.
+! For example, in Siesta:
+!
+!   - The tagging of the message by Node.
+!   - The use of 'unit 6' as output and '0' as error.
+!
+! Routines using this functionality should include
+! the following
+!
+!   subroutine alloc_error_report(str,code)
+!     character(len=*), intent(in) :: str
+!     integer, intent(in)          :: code
+!   end subroutine alloc_error_report
+!
+!------------------------------------------------------
+
+      subroutine alloc_error_report(str,code)
+
+      use parallel, only : Node
+
+      character(len=*), intent(in)  :: str
+      integer, intent(in)  :: code
+
+! Even though formally (in MPI 1.X), only the master node
+! can do I/O, in those systems that allow it having each
+! node state its complaint can be useful.
+
+      write(6,'(a,i0,1x,a)') 'Node: ', Node, trim(str)
+      write(0,'(a,i0,1x,a)') 'Node: ', Node, trim(str)
+
+      ! The convention for this reporter, which can 
+      ! send multi-call messages, is that code=0
+      ! signals the end of the series
+      ! We choose to kill the program
+      !
+      ! This is actually too stringent, as a given failed
+      ! allocation could be handled more gracefully at
+      ! the point at which it is made. But in absence of
+      ! a 'stat' argument for the re_alloc and de_alloc
+      ! routines, this is the only thing we can do....
+      !
+      if (code == 0) call die(str)
+
+      end subroutine alloc_error_report

=== added file 'Src/alloc_memory_event.F'
--- Src/alloc_memory_event.F	1970-01-01 00:00:00 +0000
+++ Src/alloc_memory_event.F	2016-07-19 08:21:24 +0000
@@ -0,0 +1,30 @@
+!--------------------------------------------------
+! Stand-alone routine to capture memory events from
+! the alloc module
+!
+! Each program using the alloc module needs to
+! provide a routine with the proper interface, but
+! accomodating the needs and conventions of the program.
+! For example, in Siesta
+!
+!   - The use of the memory_log module for reports
+!
+! Routines using this functionality should include
+! the following
+!
+!   subroutine alloc_memory_event(str,code)
+!     character(len=*), intent(in) :: str
+!     integer, intent(in)          :: code
+!   end subroutine alloc_memory_event
+!
+!------------------------------------------------------
+
+      subroutine alloc_memory_event(bytes,name)
+      use memory_log, only: memory_event
+
+      integer, intent(in)           :: bytes
+      character(len=*), intent(in)  :: name
+
+      call memory_event(bytes,name)
+
+      end subroutine alloc_memory_event

=== modified file 'Src/atom.F'
--- Src/atom.F	2016-07-12 13:38:13 +0000
+++ Src/atom.F	2016-07-19 08:21:24 +0000
@@ -48,8 +48,8 @@
       use fdf
       use m_ncps, only: pseudopotential_t => froyen_ps_t
 #ifndef BSC_CELLXC
-      use siestaXC, only: atomXC  ! XC for a spherical charge
-      use siestaXC, only: getXC   ! Returns the XC functional to be used
+      use gridXC, only: atomXC=>gridxc_atomXC  ! XC for a spherical charge
+      use gridXC, only: getXC=>gridxc_getXC ! Returns the XC functional to be used
 #endif /* ! BSC_CELLXC */
 
       implicit none      

=== modified file 'Src/broyden_optim.F'
--- Src/broyden_optim.F	2016-01-25 16:00:16 +0000
+++ Src/broyden_optim.F	2016-07-19 08:21:24 +0000
@@ -68,7 +68,7 @@
      $                     broyden_destroy, broyden_init,
      $                     broyden_is_setup
 
-      use m_memory, only: memory, mem_stat
+      use memory_log, only: memory, mem_stat
       use parallel, only : ionode
 
 ! Subroutine arguments:

=== modified file 'Src/cell_fire_optim.F'
--- Src/cell_fire_optim.F	2016-01-25 16:00:16 +0000
+++ Src/cell_fire_optim.F	2016-07-19 08:21:24 +0000
@@ -18,7 +18,7 @@
       use m_fire
       use siesta_options, only: dt
 
-      use m_memory, only: memory, mem_stat
+      use memory_log, only: memory, mem_stat
       use parallel, only : ionode
 
       implicit none

=== modified file 'Src/cellxc_mod.F'
--- Src/cellxc_mod.F	2016-01-25 16:00:16 +0000
+++ Src/cellxc_mod.F	2016-07-19 08:21:24 +0000
@@ -12,7 +12,7 @@
       CONTAINS
       subroutine setGGA( )
 #ifndef BSC_CELLXC
-      use siestaXC, only : getXC        ! Returns the XC functional used
+      use gridXC, only : gridxc_getXC        ! Returns the XC functional used
 #else /* BSC_CELLXC */
       use bsc_xcmod, only : nXCfunc, XCfunc
 #endif /* BSC_CELLXC */
@@ -28,7 +28,7 @@
 
 !---------------------------------------------------------------------- BEGIN
 #ifndef BSC_CELLXC
-      call getXC( nXCfunc, XCfunc, XCauth )
+      call gridxc_getXC( nXCfunc, XCfunc, XCauth )
 #endif /* ! BSC_CELLXC */
       do nf = 1,nXCfunc
         if ( XCfunc(nf).eq.'GGA' .or. XCfunc(nf).eq.'gga') then

=== modified file 'Src/dhscf.F'
--- Src/dhscf.F	2016-01-25 16:00:16 +0000
+++ Src/dhscf.F	2016-07-19 08:21:24 +0000
@@ -64,7 +64,7 @@
       use mesh,           only : xdsp, nsm, nsp
       use parsing
 #ifndef BSC_CELLXC
-      use siestaXC, only : getXC        ! Returns the XC functional used
+      use gridXC, only : getXC=>gridxc_getXC   ! Returns the XC functional used
 #else /* BSC_CELLXC */
       use bsc_xcmod,          only : nXCfunc, XCauth
 #endif /* BSC_CELLXC */
@@ -546,9 +546,9 @@
       use m_partial_charges, only: want_partial_charges
 #ifndef BSC_CELLXC
 
-      use siestaXC, only : cellXC       ! Finds xc energy and potential
-      use siestaXC, only : myMeshBox    ! Returns my processor mesh box
-      use siestaXC, only : jms_setMeshDistr => setMeshDistr
+      use gridXC, only : cellXC=>gridxc_cellXC       ! Finds xc energy and potential
+      use gridXC, only : myMeshBox    ! Returns my processor mesh box
+      use gridXC, only : jms_setMeshDistr => setMeshDistr
                                         ! Sets a distribution of mesh
                                         ! points over parallel processors
 #endif /* BSC_CELLXC */

=== renamed file 'Src/memoryinfo.F' => 'Src/diagmemory.F'
--- Src/memoryinfo.F	2016-01-25 16:00:16 +0000
+++ Src/diagmemory.F	2016-07-19 08:21:24 +0000
@@ -5,51 +5,6 @@
 !  or http://www.gnu.org/copyleft/gpl.txt.
 ! See Docs/Contributors.txt for a list of contributors.
 !
-      module memoryinfo
-
-C
-C WordsInteger = number of words of memory for integer variables
-C WordsSP      = number of words of memory for single precision variables
-C WordsDP      = number of words of memory for double precision variables
-C WordsLogical = number of words of memory for logical variables
-C WordsSC      = number of words of memory for single complex variables
-C WordsDC      = number of words of memory for double complex variables
-C PeakMemory   = maximum amount of dynamic memory used
-C PeakRoutine  = routine name where memory peak was reached
-C ByteSize     = array of values specifying the size of a word for
-C                each data type
-C
-      implicit none
-
-      integer*8, save ::
-     .  WordsInteger, WordsSP, WordsDP, WordsLogical, WordsSC, WordsDC, 
-     .  WordsString, WordsLongInt,
-     .  PeakMemory, CurrentMemory
-
-      character(len=30), save ::
-     .  PeakRoutine
-
-      data
-     .  WordsInteger / 0 /,
-     .  WordsSP / 0 /,
-     .  WordsDP / 0 /,
-     .  WordsLogical / 0 /,
-     .  WordsSC / 0 /,
-     .  WordsDC / 0 /,
-     .  WordsString / 0 /,
-     .  WordsLongInt / 0 /,
-     .  PeakMemory / 0 /,
-     .  CurrentMemory / 0 /
-      
-      integer, parameter, dimension(8) :: ByteSize = 
-#ifdef OLD_CRAY
-     .     (/8,8,8,8,8,16,8,8/)
-#else
-     .     (/4,4,8,4,8,16,4,8/)
-#endif
-
-      end module memoryinfo
-
       module diagmemory
 C
 C  Stores the factor used to scale the default memory in rdiag/cdiag

=== modified file 'Src/diagon.F'
--- Src/diagon.F	2016-01-25 16:00:16 +0000
+++ Src/diagon.F	2016-07-19 08:21:24 +0000
@@ -98,7 +98,7 @@
       use m_diagon,     only : qspiral, spiral, frstme
       use fdf
       use alloc
-      use m_memory
+      use memory_log
 #ifdef MPI
       use m_diagon,     only : paralleloverk
       use mpi_siesta,   only : mpi_bcast, mpi_comm_world,

=== modified file 'Src/fft.F'
--- Src/fft.F	2016-01-25 16:00:16 +0000
+++ Src/fft.F	2016-07-19 08:21:24 +0000
@@ -53,8 +53,8 @@
       use sys,          only : die
       use alloc,        only : re_alloc, de_alloc
       use mesh,         only : nsm
-      use fft1d,        only : gpfa        ! 1-D FFT routine
-      use fft1d,        only : setgpfa     ! Sets gpfa routine
+      use m_fft_gpfa,   only : gpfa        ! 1-D FFT routine
+      use m_fft_gpfa,   only : setgpfa=>setgpfa_check     ! Sets gpfa routine
       use m_timer,      only : timer_start ! Start counting CPU time
       use m_timer,      only : timer_stop  ! Stop counting CPU time
 #ifdef MPI

=== modified file 'Src/forhar.F'
--- Src/forhar.F	2016-01-25 16:00:16 +0000
+++ Src/forhar.F	2016-07-19 08:21:24 +0000
@@ -11,9 +11,9 @@
 #ifndef BSC_CELLXC
       use parallel,  only : ProcessorY
       use mesh,      only : NSM
-      use siestaXC,  only : cellXC       ! Finds xc energy and potential
-      use siestaXC,  only : myMeshBox    ! Returns my processor mesh box
-      use siestaXC, only : jms_setMeshDistr => setMeshDistr
+      use gridXC,  only : cellXC=>gridxc_cellXC   ! Finds xc energy and potential
+      use gridXC,  only : myMeshBox    ! Returns my processor mesh box
+      use gridXC , only : jms_setMeshDistr => setMeshDistr
                                         ! Sets a distribution of mesh
                                         ! points over parallel processors
 

=== modified file 'Src/ldau_specs.f'
--- Src/ldau_specs.f	2016-06-29 04:22:46 +0000
+++ Src/ldau_specs.f	2016-07-19 08:21:24 +0000
@@ -658,8 +658,8 @@
       use basis_specs, only : restricted_grid
       use basis_specs, only : rmax_radial_grid
 
-      use siestaXC,    only : setXC
-      use siestaXC,    only : atomXC
+      use gridXC,  only : setXC=>gridxc_setXC
+      use gridXC,  only : atomXC=>gridxc_atomXC
 
       integer, intent(in)   :: isp   ! Species index
 

=== removed file 'Src/m_memory.F'
--- Src/m_memory.F	2016-01-25 16:00:16 +0000
+++ Src/m_memory.F	1970-01-01 00:00:00 +0000
@@ -1,134 +0,0 @@
-! 
-! Copyright (C) 1996-2016	The SIESTA group
-!  This file is distributed under the terms of the
-!  GNU General Public License: see COPYING in the top directory
-!  or http://www.gnu.org/copyleft/gpl.txt.
-! See Docs/Contributors.txt for a list of contributors.
-!
-      module m_memory
-
-      integer, public :: mem_stat    ! For use in calls to allocate 
-                                     ! and deallocate
-
-      public :: memory
-      private
-
-      CONTAINS
-
-      subroutine memory( Task, Type, NElements, CallingRoutine,
-     $                   stat,id)
-C 
-C This subroutine keeps track of information relating to the use 
-C of dynamic memory
-C
-C Input :
-C
-C character*1 Task  : job type = 'A' -> allocate
-C                   :            'D' -> deallocate
-C character*1 Type  : type of variable = 'I' = integer
-C                   :                    'S' = single precision real
-C                   :                    'D' = double precision real
-C                   :                    'X' = grid precision real
-C                   :                    'L' = logical
-C                   :                    'C' = single precision complex
-C                   :                    'Z' = double precision complex
-C                   :                    'S' = character data (we assume takes one word)
-C                   :                    'E' = double precision integer
-C integer NElements : number of array elements being 
-C                   : allocated/deallocated
-C character         :
-C   CallingRoutine  : string containing the name of the calling routine
-C
-C Created by J.D. Gale, October 1999
-C
-C Stat and ID keyword arguments added by Alberto Garcia, 2005
-
-      use memoryinfo
-      use sys, only: die
-      use parallel, only: Node
-
-      implicit none
-
-      integer, intent(in)                 :: NElements
-      character(len=1), intent(in)        :: Task, Type
-      character(len=*), intent(in)        :: CallingRoutine
-      integer, intent(in), optional       :: stat
-      character(len=*), intent(in), optional    :: id
-
-C Local variables
-      integer    Sign
-C
-C CAG
-C       if (Node.eq.0) then
-C         write(66,'(a,a,a,a,i10)') "---memory: ", CallingRoutine // " ",
-C      $                          task // " ",
-C      $                          type // " ", nelements
-C         call flush(66)
-C       endif
-      if (present(stat)) then
-         if (stat .ne. 0) then
-            if (present(id)) then
-               call die(Task // "-llocation failed in " //
-     $                  CallingRoutine // id)
-            else
-               call die(Task // "-llocation failed in " //
-     $                  CallingRoutine)
-            endif
-         endif
-      endif
-
-C Assign sign of operation based on task
-      if (Task .eq. 'A' .or. Task .eq. 'a') then
-        Sign = +1
-      else
-        Sign = -1
-      endif
-
-C Add number of elements to appropriate pointer
-      if (Type .eq. 'I' .or. Type .eq. 'i') then
-        WordsInteger = WordsInteger + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(1)
-      elseif (Type .eq. 'S' .or. Type .eq. 's') then
-        WordsSP = WordsSP + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(2)
-      elseif (Type .eq. 'D' .or. Type .eq. 'd') then
-        WordsDP = WordsDP + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(3)
-!
-!     Support for flexible precision in grid-related arrays
-!
-      elseif (Type .eq. 'X' .or. Type .eq. 'x') then
-#ifdef GRID_DP
-        WordsDP = WordsDP + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(3)
-#else
-        WordsSP = WordsSP + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(2)
-#endif
-
-      elseif (Type .eq. 'L' .or. Type .eq. 'l') then
-        WordsLogical = WordsLogical + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(4)
-      elseif (Type .eq. 'C' .or. Type .eq. 'c') then
-        WordsSC = WordsSC + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(5)
-      elseif (Type .eq. 'Z' .or. Type .eq. 'z') then
-        WordsDC = WordsDC + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(6)
-      elseif (Type .eq. 'S' .or. Type .eq. 's') then
-        WordsString = WordsString + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(7)
-      elseif (Type .eq. 'E' .or. Type .eq. 'e') then
-        WordsLongInt  = WordsLongInt + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(8)
-      endif
-
-C Check whether memory is greater than peak memory so far
-      if (CurrentMemory .gt. PeakMemory) then
-        PeakMemory = CurrentMemory
-        PeakRoutine = CallingRoutine
-      endif
-
-      end subroutine memory
-
-      end module m_memory

=== modified file 'Src/m_timer.F90'
--- Src/m_timer.F90	2016-01-25 16:00:16 +0000
+++ Src/m_timer.F90	2016-07-19 08:21:24 +0000
@@ -12,6 +12,10 @@
 ! Provides utility routines for CPU timing
 ! Written by J.M.Soler. July 2009
 !===============================================================================
+
+  !  The user must provide an external function 'use_walltime_in_timer' 
+  !  with the interface specified below to set the value of 'use_walltime'
+!
 ! Used MPI routines and parameters
 !  use mpi_siesta, only: MPI_AllGather
 !  use mpi_siesta, only: MPI_Bcast
@@ -97,6 +101,7 @@
 ! ALGORITHMS:
 !   Calls intrinsic routine cpu_time and stores the present time, associated
 !   to the prog name, for future use by timer_stop
+!   If use_walltime is .true., it uses wall_time instead
 !===============================================================================
 ! SUBROUTINE timer_stop( prog )   
 !   Stops counting time for a program or code section
@@ -226,6 +231,12 @@
 
 PRIVATE ! Nothing is declared public beyond this point
 
+  interface
+     function use_walltime_in_timer() result(use_walltime)
+       logical :: use_walltime
+     end function use_walltime_in_timer
+  end interface
+
 ! Parameters
   character(len=*),parameter:: myName  = 'timer '
   character(len=*),parameter:: errHead = myName//'ERROR: '
@@ -246,6 +257,7 @@
   end type times_t
 
 ! Module variables and arrays
+  logical, save :: use_walltime         ! wall-time or cpu-time?
   real(dp),save :: minRepTime = 0.0_dp  ! Min reported CPU time fraction
   integer, save :: nProgs=0             ! Number of timed programs
   type(times_t), target, save:: progData(maxProgs) ! Holds data of timed progs
@@ -287,8 +299,7 @@
   writingTimes = .true.
 
 ! Find present CPU time and convert it to double precision
-  call cpu_time( treal )
-  timeNow = treal
+  call current_time(timeNow)
   totalTime = timeNow - time0
   call wall_time( wallTime )
   wallTime = wallTime - wallTime0
@@ -404,15 +415,17 @@
           'Calc: Sum, Avge, myNode, Avg/Max =', &
           sum(nodeCalTime), sum(nodeCalTime)/nNodes, totalCalTime, &
           sum(nodeCalTime)/nNodes / maxval(nodeCalTime)
-#ifdef MPI_TIMING
+
         write(iu,'(a,3f12.3,f8.3)') &
           'Comm: Sum, Avge, myNode, Avg/Max =', &
           sum(nodeComTime), sum(nodeComTime)/nNodes, totalComTime, &
           sum(nodeComTime)/nNodes / maxval(nodeComTime)
-#else
-	totalComTime = huge(1.0_dp) ! Avoid division by zero in prog table output
-	write(iu,'(a)') 'No communications time available. Compile with -DMPI_TIMING'
-#endif
+
+        if (totalComTime < 1.0e-4) then
+           ! Avoid division by zero in prog table output when not timing comms
+           totalComTime = huge(1.0_dp) 
+        endif
+
         write(iu,'(a,3f12.3,f8.3)') &
           'Tot:  Sum, Avge, myNode, Avg/Max =', &
           sum(nodeTotTime), sum(nodeTotTime)/nNodes, totalTime, &
@@ -471,13 +484,14 @@
 
       ! Write total communications time
       if (myNode==writerNode) then
-#ifdef MPI_TIMING
+         
+        if (totalComTime > huge(1.0_dp)/2.0_dp) then
+           ! Set back to 0
+           totalComTime = 0.0_dp
+        endif
         write(iu,'(a15,i9,2(f12.3,f9.4))') &
          'MPI total      ', totalComCalls, &
           totalComTime, 1., totalComTime, totalComTime/totalTime
-#else
-	write(iu,'(a)') 'No communications time available. Compile with -DMPI_TIMING'
-#endif
       endif ! (myNode==writerNode)
 
 
@@ -650,12 +664,11 @@
 
 subroutine timer_init()   ! Initialize timing
 
-! Internal variables
-  real    :: treal
+  use_walltime = use_walltime_in_timer()
 
   call wall_time( wallTime0 )
-  call cpu_time( treal )       ! Notice single precision
-  time0 = treal
+  call current_time(time0)
+
   nProgs = 0
 
 ! (Re)initialize data array
@@ -717,9 +730,7 @@
 ! Do not change data if writing a report
   if (writingTimes) return
 
-! Find present CPU time and convert it to double precision
-  call cpu_time( treal )         ! Standard Fortran95
-  timeNow = treal
+  call current_time(timeNow)
 
 ! Find program index
   iProg = prog_index( prog )
@@ -757,9 +768,7 @@
 ! Do not change data if writing a report
   if (writingTimes) return
 
-! Find present CPU time and convert it to double precision
-  call cpu_time( treal )         ! Standard Fortran95
-  timeNow = treal
+  call current_time(timeNow)
 
 ! Find program index
   iProg = prog_index( prog, found )
@@ -818,6 +827,23 @@
 enddo
 end subroutine timer_all_stop
    
+  !------------------------------------------------
+  subroutine current_time(t)
+    !
+    ! CPU or walltime, depending on the setting of 'use_walltime'
+    !
+    use m_walltime, only: wall_time
+    real(dp), intent(out) :: t
+
+    real  :: treal   ! for call to cpu_time
+
+    if (use_walltime) then
+       call wall_time(t)
+    else
+       call cpu_time(treal)
+       t = treal
+    endif
+  end subroutine current_time
 
 END MODULE m_timer
 

=== modified file 'Src/memory.F'
--- Src/memory.F	2016-01-25 16:00:16 +0000
+++ Src/memory.F	2016-07-19 08:21:24 +0000
@@ -30,9 +30,8 @@
 C
 C Created by J.D. Gale, October 1999
 C
-      use memoryinfo
       use parallel, only: Node
-      use alloc,    only: alloc_count
+      use memory_log,    only: memory_event, type_mem
 
       implicit none
 
@@ -41,71 +40,9 @@
       character(len=*), intent(in)        :: CallingRoutine
 
 C Local variables
-      integer   :: Sign
-      integer*8 :: prevMem
-      integer         :: allocSize
+      integer         :: allocSize, bytes
       character(len=1):: allocType
-CAG
-!      if (Node.eq.0) then
-!        write(66,'(a,a,a,a,i10)') "---memory: ", CallingRoutine // " ",
-!     $                          task // " ",
-!     $                          type // " ", nelements
-!        call flush(66)
-!      endif
-      prevMem = CurrentMemory
-C Assign sign of operation based on task
-      if (Task .eq. 'A' .or. Task .eq. 'a') then
-        Sign = +1
-      else
-        Sign = -1
-      endif
-
-C Add number of elements to appropriate pointer
-      if (Type .eq. 'I' .or. Type .eq. 'i') then
-        WordsInteger = WordsInteger + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(1)
-      elseif (Type .eq. 'S' .or. Type .eq. 's') then
-        WordsSP = WordsSP + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(2)
-      elseif (Type .eq. 'D' .or. Type .eq. 'd') then
-        WordsDP = WordsDP + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(3)
-!
-!     Support for flexible precision in grid-related arrays
-!
-      elseif (Type .eq. 'X' .or. Type .eq. 'x') then
-#ifdef GRID_DP
-        WordsDP = WordsDP + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(3)
-#else
-        WordsSP = WordsSP + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(2)
-#endif
-
-      elseif (Type .eq. 'L' .or. Type .eq. 'l') then
-        WordsLogical = WordsLogical + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(4)
-      elseif (Type .eq. 'C' .or. Type .eq. 'c') then
-        WordsSC = WordsSC + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(5)
-      elseif (Type .eq. 'Z' .or. Type .eq. 'z') then
-        WordsDC = WordsDC + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(6)
-      elseif (Type .eq. 'S' .or. Type .eq. 's') then
-        WordsString = WordsString + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(7)
-      elseif (Type .eq. 'E' .or. Type .eq. 'e') then
-        WordsLongInt = WordsLongInt + Sign*NElements
-        CurrentMemory = CurrentMemory + Sign*NElements*ByteSize(8)
-      endif
-
-C Check whether memory is greater than peak memory so far
-      if (CurrentMemory .gt. PeakMemory) then
-        PeakMemory = CurrentMemory
-        PeakRoutine = CallingRoutine
-      endif
-
-C Call alloc_count routine
+
       select case(Type)
       case('S')
         allocType = 'R'
@@ -128,82 +65,8 @@
         allocSize = NElements
       end select
       if (Task=='D') allocSize = -allocSize
-      call alloc_count( allocSize, allocType, 
-     .                  name=trim(CallingRoutine)//' unknown' )
+      bytes = allocSize*type_mem(allocType)
+      call memory_event(bytes,
+     $       aname=trim(CallingRoutine)//'@'//'unknown' )
 
       end subroutine memory
-
-      subroutine printmemory( Unit, Level )
-C
-C Outputs the information about the dynamic memory useage
-C
-C Created by J.D. Gale, October 1999
-C
-C Input :
-C
-C integer Unit  : channel number for output
-C integer Level : number controlling the level of output
-C               : 0 = peak memory details only
-C               : 1 = peak memory on all Nodes
-C
-      use memoryinfo
-      use precision
-      use parallel,  only : Node, Nodes
-#ifdef MPI
-      use mpi_siesta
-#endif
-      implicit none
-C Passed arguments
-      integer            :: Unit, Level
-C Local arguments
-      integer            :: n
-      integer*8          :: MaxMemory
-      integer*8, pointer :: maxmemlist(:)
-#ifdef MPI
-      integer            :: MPIerror
-#endif
-
-C Find peak memory use over all Nodes
-#ifdef MPI
-      call MPI_AllReduce( PeakMemory, MaxMemory, 1, MPI_INTEGER8,
-     &                    MPI_MAX, MPI_COMM_WORLD, MPIerror )
-#else
-      MaxMemory = PeakMemory
-#endif
-
-C Output memory use information
-      if (Node.eq.0) then
-        write(Unit,'(a)') ' '
-      endif
-      if (Level.eq.0) then
-        if (Node.eq.0) then
-          write(Unit,'(''* Maximum dynamic memory allocated = '',i5,
-     &      '' MB'')') (MaxMemory/1000000)+1
-        endif
-      else
-        nullify(maxmemlist)
-        if (node==0) then
-          allocate(maxmemlist(nodes))
-        else
-          allocate(maxmemlist(1))
-        endif
-#ifdef MPI
-        call mpi_gather( peakmemory, 1, MPI_INTEGER8,
-     &                   maxmemlist, 1, MPI_INTEGER8,
-     &                   0, MPI_COMM_WORLD, MPIerror )
-#else
-        maxmemlist=peakmemory
-#endif
-        if (node==0) then
-          do n=0,Nodes-1
-            write(Unit,'(''* Maximum dynamic memory allocated : Node ''
-     &          ,i4,'' = '',i5,'' MB'')') n,(maxmemlist(n+1)/1000000)+1
-          enddo
-          write(Unit,'(a)') ' '
-          write(Unit,'(''* Maximum memory occured during '',a30)')
-     &               PeakRoutine
-        endif
-        deallocate(maxmemlist)
-      endif
-
-      end subroutine printmemory

=== added file 'Src/memory_log.F90'
--- Src/memory_log.F90	1970-01-01 00:00:00 +0000
+++ Src/memory_log.F90	2016-07-19 08:21:24 +0000
@@ -0,0 +1,587 @@
+! ---
+! Copyright (C) 1996-2016	The SIESTA group
+!  This file is distributed under the terms of the
+!  GNU General Public License: see COPYING in the top directory
+!  or http://www.gnu.org/copyleft/gpl.txt .
+! See Docs/Contributors.txt for a list of contributors.
+! ---
+! ==================================================================
+
+! Written by J.M.Soler. May 2000.
+! Re-organized by A. Garcia, June 2015
+!
+! ==================================================================
+! SUBROUTINE memory_report( level, unit, file, printNow, threshold )
+!   Sets the output file for the allocation report
+! INPUT (optional):
+!   integer      :: level     : Level (detail) of report
+!   integer      :: unit      : Output file unit
+!   character*(*):: file      : Output file name
+!   logical      :: printNow  : If present & true => print report now
+!   real(dp)     :: threshold : Memory threshold (in bytes) to print
+!                               the memory use of any given array 
+! BEHAVIOR:
+!   The detail/extent of the report increses with the value of level:
+! level=0 : no report at all (the default)
+! level=1 : only total memory peak and where it occurred
+! level=2 : detailed report created but printed only upon request
+! level=3 : detailed report printed at every new memory peak
+! level=4 : print every individual reallocation or deallocation
+!   If unit is present, memory_report merely takes note of it for
+! future use, assuming that it has been already open outside.
+! In this case, file is not used.
+!   If unit is absent, and file is present, a file with that
+! name is open for future use.
+!   If both arguments are absent, a file named 'memory_report'
+! is open for future use.
+!   If memory_report is called with printNow=.true. several times in
+! a program, with the same unit or file argument, the subsequent 
+! reports are written consecutively in the same file, each with a 
+! time stamp header.
+!   If threshold is not present, threshold=0 is assumed.
+!   In parallel execution, the report sections that involve every
+! reallocation (levels 1, 3, and 4) are written only by node 0.
+! The section that is written upon request (level 2) is written
+! only by the node with the highest peak of memory up to that time,
+! but it contains a summary of the memory used by all other nodes.
+!   In parallel execution, the nodes that share the same file
+! system (e.g. different chip cores or NFS-connected nodes) write
+! on the same file. Otherwise they write on files with the same name 
+! in their local disks.
+! ==================================================================---
+
+MODULE memory_log
+
+  use precision, only: dp        ! Double precision real type
+  use parallel,  only: Node      ! My processor node index
+  use parallel,  only: Nodes     ! Number of parallel processors
+  use parallel,  only: ionode    ! Am I the I/O processor?
+  use parallel,  only: parallel_init  ! Initialize parallel variables
+  use m_io,      only: io_assign ! Get and reserve an available IO unit
+#ifdef MPI
+!  use mpi_siesta
+  use mpi_siesta, only: MPI_AllGather
+  use mpi_siesta, only: MPI_Barrier
+  use mpi_siesta, only: MPI_Bcast
+  use mpi_siesta, only: MPI_Comm_World
+  use mpi_siesta, only: MPI_double_precision
+  use mpi_siesta, only: MPI_integer
+  use mpi_siesta, only: MPI_character
+#endif
+
+  implicit none
+
+PUBLIC ::             &
+  memory_report,       &! Sets log report defaults
+  memory_event,        &! Memory counting for allocs
+  type_mem              ! Converter
+
+public :: memory   ! The old (re-furbished) routine
+
+integer, public :: mem_stat    ! (legacy) For use in calls to allocate 
+                               ! and deallocate
+
+PRIVATE      ! Nothing is declared public beyond this point
+
+  ! Initial default values
+  character(len=*), parameter :: &
+    DEFAULT_NAME = 'unknown_name'         ! Array name default
+  character(len=*), parameter :: &
+    DEFAULT_ROUTINE = 'unknown_routine'   ! Routine name default
+
+  integer, save ::               &
+    REPORT_LEVEL = 0,            &! Level (detail) of allocation report
+    REPORT_UNIT  = 0              ! Output file unit for report
+
+  character(len=50), save ::     &
+    REPORT_FILE = 'memory_report'  ! Output file name for report
+  real(dp), save ::              &
+    REPORT_THRESHOLD = 0          ! Memory threshold (in bytes) to print
+                                  ! the memory use of any given array 
+
+  ! Internal auxiliary type for a binary tree
+  type TREE
+    character(len=80)   :: name  ! Name of an allocated array
+    real(DP)            :: mem   ! Present memory use of the array
+    real(DP)            :: max   ! Maximum memory use of the array
+    real(DP)            :: peak  ! Memory use of the array during
+                                 !   peak of total memory
+    type(TREE), pointer :: left  ! Pointer to data of allocated arrays 
+                                 !   preceeding in alphabetical order
+    type(TREE), pointer :: right ! Pointer to data of allocated arrays 
+                                 !   trailing in alphabetical order
+  end type TREE
+
+  ! Global variables used to store allocation data
+  real(DP),   parameter     :: MBYTE = 1.e6_dp
+  type(TREE), pointer, save :: REPORT_TREE
+  real(DP),            save :: TOT_MEM  = 0._dp
+  real(DP),            save :: PEAK_MEM = 0._dp
+  character(len=80),   save :: PEAK_ARRAY = ' '
+  character(len=32),   save :: PEAK_ROUTINE = ' '
+  integer,             save :: MAX_LEN  = 0
+  
+CONTAINS
+
+! ==================================================================
+
+SUBROUTINE memory_report( level, unit, file, printNow, threshold )
+
+implicit none
+
+integer,          optional, intent(in) :: level, unit
+character(len=*), optional, intent(in) :: file
+logical,          optional, intent(in) :: printNow
+real(dp),         optional, intent(in) :: threshold
+
+logical open
+
+#ifdef MPI
+integer MPIerror
+#endif
+
+if (present(level)) then
+  REPORT_LEVEL = level
+end if
+
+if (node == 0) then
+  if (present(unit)) then  ! Assume that unit has been open outside
+    if (unit > 0) then
+      REPORT_UNIT = unit
+      if (present(file)) then
+        REPORT_FILE = file
+      else
+        REPORT_FILE = 'unknown'
+      end if
+    end if
+  else if (present(file)) then    ! If file is the same, do nothing
+    if (file /= REPORT_FILE) then ! Check if file was open outside
+      REPORT_FILE = file
+      inquire( file=REPORT_FILE, opened=open, number=REPORT_UNIT )
+      if (.not.open) then         ! Open new file
+        call io_assign(REPORT_UNIT)
+        open( REPORT_UNIT, file=REPORT_FILE, status='unknown')
+        write(REPORT_UNIT,*) ' '  ! Overwrite previous reports
+      end if
+    end if
+  else if (REPORT_UNIT==0) then   ! No unit has been open yet
+    REPORT_FILE = 'memory_report'
+    call io_assign(REPORT_UNIT)
+    open( REPORT_UNIT, file=REPORT_FILE, status='unknown')
+    write(REPORT_UNIT,*) ' '      ! Overwrite previous reports
+  end if
+end if
+
+#ifdef MPI
+! Distribute information to other nodes and open REPORT_UNIT
+call MPI_Bcast(REPORT_LEVEL,1,MPI_integer,0,MPI_Comm_World,MPIerror)
+call MPI_Bcast(REPORT_UNIT,1,MPI_integer,0,MPI_Comm_World,MPIerror)
+call MPI_Bcast(REPORT_FILE,50,MPI_character,0,MPI_Comm_World,MPIerror)
+! JMS: open file only in node 0
+!if (node > 0) then
+!  open( REPORT_UNIT, file=REPORT_FILE )
+!end if
+#endif
+
+if (present(threshold)) REPORT_THRESHOLD = threshold
+
+if (present(printNow)) then
+  if (printNow) call print_report( )
+end if
+
+END SUBROUTINE memory_report
+
+! ==================================================================
+! Internal subroutines
+! ==================================================================
+
+SUBROUTINE memory_event( bytes, aname )
+
+implicit none
+
+integer, intent(in)          :: bytes
+character(len=*), intent(in) :: aname
+
+character(len=1)    :: memType, task
+real(DP)            :: delta_mem
+logical             :: newPeak
+logical,  save      :: header_written = .false.
+logical,  save      :: tree_nullified = .false.
+integer             :: memSize
+
+if (REPORT_LEVEL <= 0) return
+
+MAX_LEN = max( MAX_LEN, len(trim(aname)) )
+
+! Find memory increment and total allocated memory
+delta_mem = real(bytes,kind=dp)
+TOT_MEM = TOT_MEM + delta_mem
+if (TOT_MEM > PEAK_MEM+0.5_dp) then
+  newPeak = .true.
+  PEAK_MEM = TOT_MEM
+  PEAK_ARRAY = aname
+  PEAK_ROUTINE = '-'
+!  print'(/,a,f18.6),a,/)',
+!    'memory: Memory peak =', PEAK_MEM/MBYTE, ' Mbytes'
+else
+  newPeak = .false.
+end if
+
+! Add/subtract/classify array memory
+if (REPORT_LEVEL > 1) then
+  if (.not.tree_nullified) then
+    nullify(report_tree)
+    tree_nullified = .true.
+  end if
+  call tree_add( report_tree, aname, delta_mem )
+  if (newPeak) call tree_peak( report_tree )
+end if
+
+! Print report, but only in node 0, as not all 
+! processors may follow the same route here
+!   The detail/extent of the report increses with the value of level:
+! level=0 : no report at all (the default)
+! level=1 : only total memory peak and where it occurred
+! level=2 : detailed report created but printed only upon request
+! level=3 : detailed report printed at every new memory peak
+! level=4 : print every individual reallocation or deallocation
+
+
+if (newPeak .and. (REPORT_LEVEL==1 .or. REPORT_LEVEL==3) .and. &
+    node == 0) then
+  call print_report
+end if
+
+if (REPORT_LEVEL == 4 .and. node == 0) then
+  if (.not.header_written) then
+    write(REPORT_UNIT,'(/,a7,9x,1x,a4,28x,1x,2a15)') &
+     'Routine', 'Name', 'Incr. (MB)', 'Total (MB)'
+    header_written = .true.
+  end if
+  write(REPORT_UNIT,'(a32,1x,2f15.6)') &
+     aname, delta_mem/MBYTE, TOT_MEM/MBYTE
+end if
+END SUBROUTINE memory_event
+
+! ==================================================================
+
+INTEGER FUNCTION type_mem( var_type )
+!
+! It is not clear that the sizes assumed are universal for
+! non-Cray machines...
+!
+implicit none
+character, intent(in) :: var_type
+character(len=40)     :: message
+
+select case( var_type )
+#ifdef OLD_CRAY
+  case('I')
+    type_mem = 8
+  case('R')
+    type_mem = 8
+  case('L')
+    type_mem = 8
+#else
+  case('I')
+    type_mem = 4
+  case('R')
+    type_mem = 4
+  case('L')
+    type_mem = 4
+#endif
+case('E')
+  type_mem = 8
+case('D')
+  type_mem = 8
+case('S')
+  type_mem = 1
+case default
+  write(message,"(2a)") &
+    'memory_log: ERROR: unknown type = ', var_type
+  call die(trim(message))
+end select
+
+END FUNCTION type_mem
+
+! ==================================================================
+
+RECURSIVE SUBROUTINE tree_add( t, name, delta_mem )
+
+implicit none
+type(TREE),       pointer    :: t
+character(len=*), intent(in) :: name
+real(DP),         intent(in) :: delta_mem
+
+logical, save :: warn_negative = .true.
+
+if (.not.associated(t)) then
+  allocate( t )
+  t%name = name
+  t%mem  = delta_mem
+  t%max  = delta_mem
+  t%peak = 0._dp
+  nullify( t%left, t%right )
+else if (name == t%name) then
+  t%mem = t%mem + delta_mem
+  ! The abs is to handle the case of apparent de_allocs without re_allocs,
+  ! caused by routine/name argument mismatches
+  if (abs(t%mem) > abs(t%max)) t%max = t%mem
+else if ( llt(name,t%name) ) then
+  call tree_add( t%left, name, delta_mem )
+else
+  call tree_add( t%right, name, delta_mem )
+end if
+
+if (warn_negative .and. t%mem<0._dp) then
+  call parallel_init()   ! Make sure that node and Nodes are initialized
+  if (Node==0) then
+   write(6,'(/,a,/,2a,/,a,f18.0,a)')  &
+      'WARNING: alloc-realloc-dealloc name mismatch',  &
+      '         Name: ', trim(name),                   &
+      '         Size: ', t%mem, ' Bytes'
+    if (Nodes>1) write(6,'(9x,a,i6)') 'Node:', Node
+    write(6,'(9x,a)') 'Subsequent mismatches will not be reported'
+    warn_negative = .false.  ! Print this warning only once
+  end if
+end if
+
+END SUBROUTINE tree_add
+
+! ==================================================================
+
+RECURSIVE SUBROUTINE tree_peak( t )
+
+implicit none
+type(TREE), pointer :: t
+
+if (.not.associated(t)) return
+
+t%peak = t%mem
+call tree_peak( t%left )
+call tree_peak( t%right )
+
+END SUBROUTINE tree_peak
+
+! ==================================================================
+
+RECURSIVE SUBROUTINE tree_print( t )
+
+implicit none
+type(TREE), pointer :: t
+
+if (.not.associated(t)) return
+
+call tree_print( t%left )
+
+if (abs(t%max) >= REPORT_THRESHOLD) then
+  write(REPORT_UNIT,'(a,1x,3f15.6,f9.2)') &
+    t%name(1:MAX_LEN), t%mem/MBYTE, t%max/MBYTE, t%peak/MBYTE, &
+    100._dp * t%peak / (PEAK_MEM + tiny(PEAK_MEM) )
+end if
+
+call tree_print( t%right )
+
+END SUBROUTINE tree_print
+
+! ==================================================================
+
+SUBROUTINE print_report
+
+implicit none
+
+character(len=80)   :: string = 'Name'
+character           :: date*8, time*10, zone*5
+integer             :: iNode, peakNode
+real(dp)            :: maxPeak
+real(dp),allocatable:: nodeMem(:), nodePeak(:)
+
+#ifdef MPI
+integer           :: MPIerror
+#endif
+
+! Make sure that variables node and Nodes are initialized
+call parallel_init()
+
+! Allocate and initialize two small arrays
+allocate( nodeMem(0:Nodes-1), nodePeak(0:Nodes-1) )
+
+! Initializations for Nodes=1 (serial case)
+nodeMem(node) = TOT_MEM
+nodePeak(node) = PEAK_MEM
+peakNode = node
+
+! In parallel, find the memory values of all nodes
+#ifdef MPI
+if (Nodes > 1) then
+  ! Gather the present and peak memories of all nodes
+  call MPI_AllGather( TOT_MEM, 1, MPI_double_precision, &
+                      nodeMem, 1, MPI_double_precision, &
+                      MPI_COMM_WORLD, MPIerror )
+  call MPI_AllGather( PEAK_MEM, 1, MPI_double_precision, &
+                      nodePeak, 1, MPI_double_precision, &
+                      MPI_COMM_WORLD, MPIerror )
+  ! Find the node with the highest peak of memory
+  maxPeak = 0
+  do iNode = 0,Nodes-1
+    if (nodePeak(iNode) > maxPeak) then
+      peakNode = iNode
+      maxPeak = nodePeak(iNode)
+    end if
+  end do ! iNode
+  ! Change the writing node for the peak-node information
+  if (node==0 .and. peakNode/=0) close( unit=REPORT_UNIT )
+  call MPI_Barrier( MPI_COMM_WORLD, MPIerror )
+  if (node==peakNode .and. peakNode/=0) &
+    open( unit=REPORT_UNIT, file=REPORT_FILE, &
+          status='unknown', position='append' )
+end if ! (Nodes>1)
+#endif
+
+! The report is printed by the highest-peak node
+if (node == peakNode) then
+
+  ! AG: Commented out to allow multiple batches of information
+  ! if (REPORT_LEVEL < 4) rewind(REPORT_UNIT)
+
+  call date_and_time( date, time, zone )
+
+  write(REPORT_UNIT,'(/,a,16a)')                &
+    'Allocation summary at ',                   &
+    date(1:4),'/',date(5:6),'/',date(7:8),' ',  &
+    time(1:2),':',time(3:4),':',time(5:10),' ', &
+    zone(1:3),':',zone(4:5)
+
+  if (Nodes > 1) then
+    write(REPORT_UNIT,'(/,(a,f18.6,a))')            &
+      'Present memory all nodes : ', sum(nodeMem)/MBYTE,  ' MB', &
+      'Added peak mem all nodes : ', sum(nodePeak)/MBYTE, ' MB', &
+      'Min peak memory in a node: ', minval(nodePeak)/MBYTE, ' MB', &
+      'Max peak memory in a node: ', maxval(nodePeak)/MBYTE, ' MB'
+!   Impractical for many nodes:
+!    write(REPORT_UNIT,'(/,a,/,(i6,f12.6))') &
+!      'Memory peaks of individual nodes (Mb):', &
+!      (iNode,nodePeak(iNode)/MBYTE,iNode=0,Nodes-1)
+    write(REPORT_UNIT,'(/,a,i6)') &
+      'Maximum peak of memory occurred in node:', peakNode
+  end if
+
+  write(REPORT_UNIT,'(2(/,a,f18.6,a),/,2a,/,2a)')            &
+    'Present memory allocation: ', TOT_MEM/MBYTE,  ' MB', &
+    'Maximum memory allocation: ', PEAK_MEM/MBYTE, ' MB', &
+    'Occurred after allocating: ', trim(PEAK_ARRAY),         &
+    'In routine:                ', trim(PEAK_ROUTINE)
+
+  if (REPORT_LEVEL > 1) then
+    if (REPORT_THRESHOLD > 0._dp) then
+      write(REPORT_UNIT,'(/,a,f12.6,a,/,a,1x,3a15,a9)') &
+        'Allocated sizes (in MByte) of arrays larger than ', &
+        REPORT_THRESHOLD/MBYTE, ' MB:', &
+        string(1:MAX_LEN), 'Present', 'Maximum', 'At peak', '%'
+    else
+      write(REPORT_UNIT,'(/,a,/,a,1x,3a15,a9)') &
+        'Allocated array sizes (in MByte):', &
+        string(1:MAX_LEN), 'Present', 'Maximum', 'At peak', '%'
+    end if
+    call tree_print( report_tree )
+  end if
+
+end if ! (node == peakNode)
+
+! Change again the writing node for the rest of the report
+#ifdef MPI
+if (node==peakNode .and. peakNode/=0) close( unit=REPORT_UNIT )
+call MPI_Barrier( MPI_COMM_WORLD, MPIerror )
+if (node==0 .and. peakNode/=0) &
+  open( unit=REPORT_UNIT, file=REPORT_FILE, &
+        status='unknown', position='append' )
+#endif
+
+deallocate( nodeMem, nodePeak )
+
+END SUBROUTINE print_report
+!
+! This routine is called "by hand" when allocations are not
+! handled by the 'alloc' mechanism, which is only suitable
+! for pointers.
+!
+subroutine memory( Task, Type, NElements, CallingRoutine, &
+                         stat,id)
+! 
+! This subroutine keeps track of information relating to the use 
+! of dynamic memory
+
+! Input :
+! character*1 Task  : job type = 'A' -> allocate
+!                   :            'D' -> deallocate
+! character*1 Type  : type of variable = 'I' = integer
+!                   :                    'S' = single precision real
+!                   :                    'D' = double precision real
+!                   :                    'X' = grid precision real
+!                   :                    'L' = logical
+!                   :                    'C' = single precision complex
+!                   :                    'Z' = double precision complex
+!                   :                    'S' = character data (we assume takes one word)
+!                   :                    'E' = double precision integer
+! integer NElements : number of array elements being 
+!                   : allocated/deallocated
+! character         :
+!   CallingRoutine  : string containing the name of the calling routine
+
+! Created by J.D. Gale, October 1999
+
+! Stat and ID keyword arguments added by Alberto Garcia, 2005
+
+      implicit none
+
+      integer, intent(in)                 :: NElements
+      character(len=1), intent(in)        :: Task, Type
+      character(len=*), intent(in)        :: CallingRoutine
+      integer, intent(in), optional       :: stat
+      character(len=*), intent(in), optional    :: id
+
+! Local variables
+      integer         :: allocSize, bytes
+      character(len=1):: allocType
+
+      if (present(stat)) then
+         if (stat .ne. 0) then
+            if (present(id)) then
+               call die(Task // "-llocation failed in " // &
+                        CallingRoutine // id)
+            else
+               call die(Task // "-llocation failed in " // &
+                        CallingRoutine)
+            endif
+         endif
+      endif
+
+      select case(Type)
+      case('S')
+        allocType = 'R'
+        allocSize = NElements
+      case('C')
+        allocType = 'R'
+        allocSize = NElements*2
+      case('Z')
+        allocType = 'D'
+        allocSize = NElements*2
+      case('X')
+#ifdef GRID_DP
+        allocType = 'D'
+#else
+        allocType = 'R'
+#endif
+        allocSize = NElements
+      case default
+        allocType = Type
+        allocSize = NElements
+      end select
+      if (Task=='D') allocSize = -allocSize
+      bytes = allocSize*type_mem(allocType)
+      call memory_event(bytes,   &
+           aname=trim(CallingRoutine)//'@'//'unknown' )
+
+   end subroutine memory
+
+END MODULE memory_log

=== modified file 'Src/meshsubs.F'
--- Src/meshsubs.F	2016-06-29 04:07:55 +0000
+++ Src/meshsubs.F	2016-07-19 08:21:24 +0000
@@ -261,7 +261,7 @@
       use precision,     only : dp
       use cellsubs,      only : reclat  ! Finds reciprocal unit cell
       use m_chkgmx,      only : chkgmx  ! Checks planewave cutoff of a mesh
-      use fft1d,         only : nfft    ! Finds allowed value for 1-D FFT
+      use m_fft_gpfa,    only : nfft    ! Finds allowed value for 1-D FFT
       use fdf
       use sys,           only : die, message
 
@@ -490,7 +490,7 @@
 !     (Re)allocate atom-mesh arrays
       call allocIpaDistr( distr, na )
       if (na.ne.lastna) then
-        call re_alloc( dxa, 1,3, 1,na, myName//'dxa' )
+        call re_alloc( dxa, 1,3, 1,na, 'dxa', myName )
         call re_alloc( iatfold, 1,3, 1,na, myName//'iatfold' )
       endif
       lastna = na

=== modified file 'Src/moreParallelSubs.F90'
--- Src/moreParallelSubs.F90	2016-01-25 16:00:16 +0000
+++ Src/moreParallelSubs.F90	2016-07-19 08:21:24 +0000
@@ -559,7 +559,7 @@
     call MPI_AllReduce( sendBuff, recvBuff, n, MPI_Integer, &
                         MPI_Min, MPI_Comm_World, MPIerror )
   else
-    call die(errHead//'unknown operator')
+    call die(errHead//'unknown operator:'//op)
   end if
 
 ! Unpack recvBuff
@@ -738,7 +738,7 @@
     call MPI_AllReduce( sendBuff, recvBuff, n, MPI_double_precision, &
                         MPI_Min, MPI_Comm_World, MPIerror )
   else
-    call die(errHead//'unknown operator')
+    call die(errHead//'unknown operator:'//op)
   end if
 
 ! Unpack recvBuff

=== modified file 'Src/obj_setup.sh'
--- Src/obj_setup.sh	2015-11-25 17:03:59 +0000
+++ Src/obj_setup.sh	2016-07-19 08:21:24 +0000
@@ -55,6 +55,15 @@
     cp -f $relpath/*.h ${destdir}/$relpath
   done
 )
+# Replicate any .inc files
+#
+(cd $srcdir;
+  for i in $(find . -name '*.inc' ); do
+    relpath=${i%/*}
+    mkdir -p ${destdir}/$relpath
+    cp -f $relpath/*.inc ${destdir}/$relpath
+  done
+)
 #
 sed "s#VPATH=\.#VPATH=${srcdir}#g" ${srcdir}/Makefile | \
 sed "s#MAIN_OBJDIR=\.#MAIN_OBJDIR=${objdir}#g" > ${destdir}/Makefile

=== modified file 'Src/read_xc_info.F'
--- Src/read_xc_info.F	2016-01-25 16:00:16 +0000
+++ Src/read_xc_info.F	2016-07-19 08:21:24 +0000
@@ -11,7 +11,7 @@
 C     and calls setXC to store it
 C
       use precision, only : dp
-      use SiestaXC,  only : setXC
+      use gridXC,  only : setXC=>gridxc_setXC
       use fdf
       use parallel,  only : Node
       use sys,       only : die

=== modified file 'Src/siesta_end.F'
--- Src/siesta_end.F	2016-01-25 16:00:16 +0000
+++ Src/siesta_end.F	2016-07-19 08:21:24 +0000
@@ -12,7 +12,7 @@
       CONTAINS
 
       subroutine siesta_end( )
-      use alloc,           only : alloc_report
+      use memory_log,      only : memory_report
       use siesta_cml,      only : cml_p, mainXML, cmlEndModule
       use siesta_cmlsubs,  only : siesta_cml_exit
       use siesta_master,   only : siesta_subroutine  ! Is siesta a subroutine?
@@ -61,7 +61,7 @@
 !!      call printmemory( 6, 1 )
 
 !     Print allocation report
-      call alloc_report( printNow=.true. )
+      call memory_report( printNow=.true. )
 
 #ifdef DEBUG_XC
 ! Close debug outup file

=== modified file 'Src/siesta_init.F'
--- Src/siesta_init.F	2016-05-02 15:51:23 +0000
+++ Src/siesta_init.F	2016-07-19 08:21:24 +0000
@@ -20,6 +20,8 @@
       use m_struct_init,      only: struct_init
       use siesta_options
       use timer_options,      only: use_tree_timer
+      use timer_options,      only: time_mpi_calls
+      use timer_options,      only: use_walltime
       use sparse_matrices
       use siesta_geom
       use atomlist,           only: no_u, rmaxkb, amass, lasto, qtot,
@@ -29,11 +31,14 @@
       use sys,                only: die, bye
 #ifdef BSC_CELLXC
       use bsc_xcmod,          only: setXC
+#else
+      use gridxc,             only: gridxc_init
 #endif /* BSC_CELLXC */
       use molecularmechanics, only: inittwobody
       use metaforce,          only: initmeta
       use m_mpi_utils,        only: broadcast
-      use alloc,              only: re_alloc, alloc_report
+      use alloc,              only: re_alloc
+      use memory_log,         only: memory_report
       use parallelsubs,       only: getnodeorbs
       use m_iostruct,         only: write_struct, read_struct
       use zmatrix,            only: lUseZmatrix
@@ -165,11 +170,12 @@
       call siesta_cml_init( )
 
 ! Set timer report file and threshold .................................
-      threshold = fdf_get('timer_report_threshold', 0._dp)
       call timer_report( file=trim(slabel)//'.times', 
-     .                   threshold=threshold )
-      ! This variable lives in siesta_options
+     .        threshold=fdf_get('timer_report_threshold', 0._dp))
+
       use_tree_timer = fdf_get('UseTreeTimer', .false.)
+      time_mpi_calls = fdf_get('time-mpi-calls', .false.)
+      use_walltime = fdf_get('use-walltime', use_tree_timer)
 
 !     Start time counter
 !     Note new placement of this first use, so that
@@ -180,12 +186,10 @@
       call timer( 'Setup', 1 )
 
 ! Set allocation report level .........................................
-! variables level and threshold imported from module siesta_options
-      level = fdf_get('alloc_report_level', 0)
-      threshold = fdf_get('alloc_report_threshold', 0._dp)
-      call alloc_report( level=level, file=trim(slabel)//'.alloc',
-     .                   threshold=threshold,
-     &                   printNow=.false. )
+      call memory_report( level=fdf_get('alloc_report_level',0),
+     $           file=trim(slabel)//'.alloc',
+     .           threshold=fdf_get('alloc_report_threshold', 0._dp),
+     &           printNow=.false. )
 
       if ( IONode ) then
          ! Add citations
@@ -196,6 +200,12 @@
 !     Initialise exchange-correlation functional information
 #ifndef BSC_CELLXC
       call read_xc_info()
+#ifdef MPI
+      call gridxc_init(comm=MPI_Comm_World,
+     $     time_mpi_calls=fdf_get('gridxc-time-mpi-calls',.false.))
+#else
+      call gridxc_init()
+#endif
 #else /* BSC_CELLXC */
       call setXC( )
 #endif /* BSC_CELLXC */

=== modified file 'Src/siesta_options.F90'
--- Src/siesta_options.F90	2016-01-25 16:00:16 +0000
+++ Src/siesta_options.F90	2016-07-19 08:21:24 +0000
@@ -132,7 +132,6 @@
   integer :: min_nscf      ! Minimum number of SCF iteration steps
   integer :: pmax          
   integer :: neigwanted    ! Wanted number of eigenstates (per k point)
-  integer :: level          ! Option for allocation report level of detail
   integer :: call_diagon_default    ! Default number of SCF steps for which to use diagonalization before OMM
   integer :: call_diagon_first_step ! Number of SCF steps for which to use diagonalization before OMM (first MD step)
   logical :: hasnobup       ! Is the number of bands with spin up for 
@@ -172,7 +171,6 @@
   real(dp) :: taurelax      ! Relaxation time to reach desired T and P in anneal
   real(dp) :: temp          
   real(dp) :: tempinit      ! Initial ionic temperature read in redata
-  real(dp) :: threshold     ! Min. size of arrays printed by alloc_report
   real(dp) :: tp            ! Target pressure. Read in redata. Used in dynamics routines
   real(dp) :: ts            ! Total spin read from redata but not used
   real(dp) :: tt            ! Target temperature. Read in redata. Used in dynamics rout.

=== modified file 'Src/state_init.F'
--- Src/state_init.F	2016-05-02 15:51:23 +0000
+++ Src/state_init.F	2016-07-19 08:21:24 +0000
@@ -27,7 +27,7 @@
      &                             lastkb, lasto, superc, rmaxv, indxuo,
      &                             no_u, no_s
       use atomlist,          only: no_l, iza
-      use alloc,             only: re_alloc, de_alloc, alloc_report
+      use alloc,             only: re_alloc, de_alloc
       use m_hsparse,         only: hsparse
       use m_overlap,         only: overlap
       use m_check_supercell, only: check_sc_factors

=== modified file 'Src/timer.F90'
--- Src/timer.F90	2016-01-25 16:00:16 +0000
+++ Src/timer.F90	2016-07-19 08:21:24 +0000
@@ -24,7 +24,9 @@
 !  WRITTEN BY J.SOLER. JUL.2009
 !=============================================================================
 module timer_options
- logical, public :: use_tree_timer
+ logical, public :: use_walltime 
+ logical, public :: use_tree_timer 
+ logical, public :: time_mpi_calls
 end module timer_options
 
 subroutine timer( prog, iOpt )
@@ -85,3 +87,32 @@
 
 end subroutine timer
 
+subroutine timer_mpi( prog, iOpt )
+ use timer_options, only : time_mpi_calls
+
+  implicit none
+  character(len=*),intent(in):: prog   ! Name of program to time
+  integer,         intent(in):: iOpt   ! Action option
+
+  if (time_mpi_calls) then
+     call timer(prog,iOpt)
+  endif
+
+end subroutine timer_mpi
+
+function use_walltime_in_timer()
+  use timer_options, only: use_walltime
+
+  logical :: use_walltime_in_timer
+  use_walltime_in_timer = use_walltime
+end function use_walltime_in_timer
+
+subroutine gridxc_timer_start(str)
+  character(len=*), intent(in)  :: str
+  call timer("gridxc@"//trim(str),1)
+end subroutine gridxc_timer_start
+!
+subroutine gridxc_timer_stop(str)
+  character(len=*), intent(in)  :: str
+  call timer("gridxc@"//trim(str),2)
+end subroutine gridxc_timer_stop

=== modified file 'Src/timer_tree.f90'
--- Src/timer_tree.f90	2016-01-25 16:00:16 +0000
+++ Src/timer_tree.f90	2016-07-19 08:21:24 +0000
@@ -52,6 +52,9 @@
   !  specified below to properly abort the calling program in the event
   !  of an error (the routine could simply ignore timing errors...)
   !
+  !  The user must provide an external function 'use_walltime_in_timer' 
+  !  with the interface specified below to set the value of 'use_walltime'
+  !
   ! Alberto Garcia, January 2013-, re-using some pieces of code by Jose Soler
   ! 
   implicit none
@@ -85,7 +88,6 @@
   type(section_t), pointer :: last_active => null()
 
   real(dp)       :: globaltime
-  logical,public :: use_walltime = .true.
 
   type(section_t), pointer :: p
   type(times_t), pointer   :: pd
@@ -94,6 +96,8 @@
   real(dp)                 :: deltaTime
   character(len=256) :: msg
 
+  logical, save :: use_walltime
+
 
   public :: timer_on, timer_off, timer_report
   private
@@ -102,6 +106,9 @@
      subroutine die(str)
        character(len=*), intent(in), optional :: str
      end subroutine die
+     function use_walltime_in_timer() result(use_walltime)
+       logical :: use_walltime
+     end function use_walltime_in_timer
   end interface
 
 CONTAINS
@@ -116,6 +123,11 @@
     ! so that multiple user "trees" can be supported
 
     if (.not. associated(global_section)) then
+       ! Initialization
+       ! Get the value of this variable before
+       ! calling current_time...
+       use_walltime = use_walltime_in_timer()
+       !
        allocate(global_section)
        p => global_section
        p%active = .true.

=== modified file 'Util/Denchar/Src/Makefile'
--- Util/Denchar/Src/Makefile	2016-07-12 13:38:13 +0000
+++ Util/Denchar/Src/Makefile	2016-07-19 08:21:24 +0000
@@ -73,7 +73,7 @@
         bessph.o chkdim.o dismin.o \
 	dot.o readpla.o readsts.o \
         io.o iodm.o itochar.o length.o \
-        matvect.o memory.o colinear.o\
+        matvect.o memory.o memory_log.o colinear.o\
 	neighb.o paste.o pxf.o \
 	radfft.o m_fft_gpfa.o ranger.o \
         readwavesx.o rhoofr.o wavofr.o \
@@ -97,13 +97,17 @@
 # This is crude but will have to do for now.
 # Note : precision must be the first module
 #
-MOD_OBJS=precision.o parallel.o debugmpi.o sys.o m_io.o alloc.o memoryinfo.o listsc.o  \
+MOD_OBJS=precision.o parallel.o debugmpi.o sys.o m_io.o alloc.o listsc.o  \
          atmparams.o atom_options.o atmfuncs.o   atm_types.o \
          radial.o spher_harm.o  basis_io.o basis_types.o parallelsubs.o \
          schecomm.o sparse_matrices.o\
          files.o interpolation.o chemical.o xml.o \
          domain_decom.o printmatrix.o qsort.o mmio.o pspltm1.o lenstr.o \
+<<<<<<< TREE
          spatial.o timer_local.o 
+=======
+         spatial.o timer_local.o die.o alloc_handlers.o
+>>>>>>> MERGE-SOURCE
 #
 COM_OBJS_DENCHAR=$(OBJS_DENCHAR) $(SYSOBJ)
 ALL_OBJS_DENCHAR=$(MOD_OBJS) $(COM_OBJS_DENCHAR)
@@ -141,8 +145,6 @@
 debugmpi.o: parallel.o
 sys.o: parallel.o
 m_io.o: sys.o
-alloc.o: debugmpi.o m_io.o parallel.o precision.o sys.o
-memoryinfo.o: precision.o
 listsc.o: alloc.o
 atom_options.o: sys.o
 atmfuncs.o: atm_types.o precision.o radial.o spher_harm.o sys.o
@@ -169,7 +171,8 @@
 readsts.o: precision.o
 io.o: sys.o
 iodm.o: alloc.o files.o parallel.o parallelsubs.o precision.o sys.o
-memory.o: alloc.o memoryinfo.o parallel.o precision.o
+memory.o: memory_log.o parallel.o
+memory_log.o: m_io.o parallel.o precision.o
 colinear.o: precision.o
 neighb.o: precision.o
 radfft.o: alloc.o bessph.o m_fft_gpfa.o precision.o

=== added file 'Util/Denchar/Src/alloc_handlers.f90'
--- Util/Denchar/Src/alloc_handlers.f90	1970-01-01 00:00:00 +0000
+++ Util/Denchar/Src/alloc_handlers.f90	2016-07-19 08:21:24 +0000
@@ -0,0 +1,14 @@
+   ! Error message and integer code
+   ! If 'code' is 0, this is the last call in a series
+   ! (see below for usage)
+   subroutine alloc_error_report(str,code)
+     character(len=*), intent(in) :: str
+     integer, intent(in)          :: code
+   end subroutine alloc_error_report
+   !
+   ! Logger for memory events
+   !
+   subroutine alloc_memory_event(bytes,name)
+     integer, intent(in)          :: bytes
+     character(len=*), intent(in) :: name
+   end subroutine alloc_memory_event

=== modified file 'Util/Gen-basis/Makefile'
--- Util/Gen-basis/Makefile	2016-07-12 13:38:13 +0000
+++ Util/Gen-basis/Makefile	2016-07-19 08:21:24 +0000
@@ -39,6 +39,8 @@
 FC_SERIAL?=$(FC_DEFAULT)
 FC:=$(FC_SERIAL)         # Make it non-recursive
 #
+GRIDXC_SERIAL_ROOT ?= $(GRIDXC_ROOT)
+#
 DEFS:= $(DEFS) $(DEFS_PREFIX)-UMPI
 FPPFLAGS:=$(FPPFLAGS) $(DEFS_PREFIX)-UMPI
 #
@@ -60,20 +62,33 @@
 # Note that machine-specific files are now in top Src directory.
 #
 OBJS_GEN-BASIS=m_io.o io.o alloc.o basis_types.o precision.o  parallel.o \
-          parsing.o basis_io.o  chemical.o atm_transfer.o atm_types.o\
+          parsing.o basis_io.o chemical.o atm_transfer.o atm_types.o\
           atmparams.o old_atmfuncs.o radial.o interpolation.o \
 	  paste.o   bessph.o radfft.o  sorting.o m_filter.o \
+<<<<<<< TREE
           basis_specs.o atom.o memoryinfo.o memory.o periodic_table.o\
           pxf.o dot.o  atom_options.o arw.o  \
           sys.o timer.o  xml.o m_walltime.o read_xc_info.o gen-basis.o $(SYSOBJ) \
           xc.o bsc_xcmod.o local_die.o ldau_specs.o m_cite.o
+=======
+          basis_specs.o ldau_specs.o atom.o memory.o memory_log.o periodic_table.o\
+          pseudopotential.o pxf.o dot.o  atom_options.o arw.o  \
+          sys.o xml.o m_walltime.o read_xc_info.o gen-basis.o $(SYSOBJ) \
+          xc.o bsc_xcmod.o handlers.o m_fft_gpfa.o m_cite.o
+>>>>>>> MERGE-SOURCE
 #
 IONCAT_OBJS=f2kcli.o m_getopts.o basis_types.o precision.o  parallel.o \
           parsing.o m_io.o io.o alloc.o atom_options.o basis_io.o  atm_types.o\
           atmparams.o radial.o  memory.o chkdim.o\
+<<<<<<< TREE
 	  paste.o chemical.o \
           basis_specs.o memoryinfo.o  m_memory.o periodic_table.o pxf.o \
+=======
+	  paste.o pseudopotential.o chemical.o \
+          basis_specs.o memory_log.o periodic_table.o pxf.o \
+>>>>>>> MERGE-SOURCE
            atmfuncs.o spher_harm.o interpolation.o\
+<<<<<<< TREE
           sys.o  xml.o m_walltime.o ioncat.o  local_die.o $(SYSOBJ)
 #
 # Compile XC in a private directory, without MPI
@@ -90,6 +105,13 @@
                           "FPPFLAGS=$(FPPFLAGS)" \
                           "MPI_INTERFACE= " \
                           "FFLAGS=$(FFLAGS)"  module )
+=======
+          sys.o  xml.o m_walltime.o ioncat.o handlers.o $(SYSOBJ)
+#
+include $(GRIDXC_SERIAL_ROOT)/gridxc.mk
+XC = $(GRIDXC_LIBS)
+INCFLAGS:= $(INCFLAGS) $(GRIDXC_INCFLAGS)
+>>>>>>> MERGE-SOURCE
 #
 NCPS=$(MAIN_OBJDIR)/ncps/src/libncps.a
 PSOP=$(MAIN_OBJDIR)/psoplib/src/libpsop.a
@@ -98,7 +120,7 @@
 #
 FDF=libfdf.a
 FDF_MAKEFILE=$(TOP_LEVEL)/fdf/makefile
-FDF_INCFLAGS:=-I $(TOP_LEVEL)/fdf $(INCFLAGS)
+FDF_INCFLAGS:=#-I $(TOP_LEVEL)/fdf $(INCFLAGS)
 $(FDF): 
 	(mkdir -p fdf ; cd fdf ; $(MAKE) -f $(FDF_MAKEFILE) "FC=$(FC)" "VPATH=$(TOP_LEVEL)/fdf" \
                           "ARCH_MAKE=$(ARCH_MAKE)" \
@@ -132,7 +154,6 @@
 	rm -f gen-basis ioncat *.o  *.a
 	rm -f *.mod
 	rm -rf fdf
-	rm -rf SiestaXC
 	rm -f _tmp_deps deps.list  protomake*
 #
 ALL_OBJS=$(IONCAT_OBJS) $(OBJS_GEN-BASIS)
@@ -153,28 +174,41 @@
 basis_types.o: alloc.o atmparams.o precision.o sys.o
 m_io.o: sys.o
 io.o: sys.o
-alloc.o: debugmpi.o m_io.o parallel.o precision.o sys.o
 atom_options.o: sys.o
 basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o
 basis_io.o: precision.o radial.o sys.o xml.o
 atm_types.o: precision.o radial.o
 radial.o: alloc.o interpolation.o precision.o xml.o
-memory.o: alloc.o memoryinfo.o parallel.o precision.o
+memory.o: memory_log.o parallel.o
 chkdim.o: sys.o
 chemical.o: parallel.o precision.o sys.o
+<<<<<<< TREE
 basis_specs.o: basis_types.o chemical.o periodic_table.o precision.o sys.o
 memoryinfo.o: precision.o
 m_memory.o: memoryinfo.o parallel.o sys.o
+=======
+basis_specs.o: basis_types.o chemical.o periodic_table.o precision.o
+basis_specs.o: pseudopotential.o sys.o
+memory_log.o: m_io.o parallel.o precision.o
+>>>>>>> MERGE-SOURCE
 periodic_table.o: precision.o sys.o
 atmfuncs.o: atm_types.o precision.o radial.o spher_harm.o sys.o
 spher_harm.o: alloc.o precision.o sys.o
 sys.o: parallel.o
 xml.o: precision.o
 ioncat.o: atm_types.o atmfuncs.o basis_io.o m_getopts.o precision.o
+<<<<<<< TREE
+=======
+handlers.o: memory_log.o
+>>>>>>> MERGE-SOURCE
 m_io.o: sys.o
 io.o: sys.o
+<<<<<<< TREE
 alloc.o: debugmpi.o m_io.o parallel.o precision.o sys.o
 basis_types.o: alloc.o atmparams.o precision.o sys.o
+=======
+basis_types.o: alloc.o atmparams.o precision.o pseudopotential.o sys.o
+>>>>>>> MERGE-SOURCE
 basis_io.o: atm_types.o atmparams.o atom_options.o basis_types.o chemical.o
 basis_io.o: precision.o radial.o sys.o xml.o
 chemical.o: parallel.o precision.o sys.o
@@ -186,23 +220,40 @@
 bessph.o: precision.o sys.o
 radfft.o: alloc.o bessph.o m_fft_gpfa.o precision.o
 m_filter.o: bessph.o precision.o radfft.o sorting.o sys.o
+<<<<<<< TREE
 basis_specs.o: basis_types.o chemical.o periodic_table.o precision.o sys.o
+=======
+basis_specs.o: basis_types.o chemical.o periodic_table.o precision.o
+basis_specs.o: pseudopotential.o sys.o
+ldau_specs.o: alloc.o atm_types.o atmparams.o atom.o atom_options.o
+ldau_specs.o: basis_specs.o basis_types.o interpolation.o m_cite.o parallel.o
+ldau_specs.o: precision.o pseudopotential.o radial.o sys.o units.o
+>>>>>>> MERGE-SOURCE
 atom.o: atmparams.o atom_options.o basis_specs.o basis_types.o bsc_xcmod.o
 atom.o: interpolation.o m_filter.o old_atmfuncs.o periodic_table.o precision.o
+<<<<<<< TREE
 atom.o: sys.o
 memoryinfo.o: precision.o
 memory.o: alloc.o memoryinfo.o parallel.o precision.o
+=======
+atom.o: pseudopotential.o sys.o
+memory.o: memory_log.o parallel.o
+memory_log.o: m_io.o parallel.o precision.o
+>>>>>>> MERGE-SOURCE
 periodic_table.o: precision.o sys.o
 atom_options.o: sys.o
 arw.o: alloc.o parallel.o precision.o sys.o
 sys.o: parallel.o
-timer.o: m_timer.o parallel.o sys.o timer_tree.o
 xml.o: precision.o
 read_xc_info.o: parallel.o precision.o sys.o
 gen-basis.o: atom.o atom_options.o basis_io.o basis_specs.o basis_types.o
 gen-basis.o: old_atmfuncs.o parallel.o precision.o sys.o
 xc.o: alloc.o bsc_xcmod.o precision.o sys.o
 bsc_xcmod.o: parallel.o precision.o sys.o
+<<<<<<< TREE
 ldau_specs.o: alloc.o atm_types.o atmparams.o atom.o atom_options.o
 ldau_specs.o: basis_specs.o basis_types.o interpolation.o m_cite.o parallel.o
 ldau_specs.o: precision.o radial.o sys.o units.o
+=======
+handlers.o: memory_log.o
+>>>>>>> MERGE-SOURCE

=== added file 'Util/Gen-basis/handlers.f'
--- Util/Gen-basis/handlers.f	1970-01-01 00:00:00 +0000
+++ Util/Gen-basis/handlers.f	2016-07-19 08:21:24 +0000
@@ -0,0 +1,114 @@
+!--------------------------------------------------
+! Stand-alone 'die' routine for use by libraries and
+! low-level modules.
+!
+! Each program using the module or library needs to
+! provide a routine with the proper interface, but
+! accomodating the needs and conventions of the program.
+! For example, in Siesta:
+!
+!   - The use of a Siesta-specific 'mpi_siesta' module.
+!   - The need to have the pxf functionality.
+!   - The use of 'unit 6' as output.
+!
+! Routines using this functionality should include
+! the following
+!
+!     interface
+!      subroutine die(str)
+!      character(len=*), intent(in)  :: str
+!      end subroutine die
+!     end interface
+!
+!------------------------------------------------------
+
+      subroutine die(str)
+
+      character(len=*), intent(in)  :: str
+
+      write(6,'(a)') trim(str)
+      write(0,'(a)') trim(str)
+      write(6,'(a,i4)') 'Stopping Program from Node: ', Node
+      write(0,'(a,i4)') 'Stopping Program from Node: ', Node
+         call pxfflush(6)
+         call pxfflush(0)
+      call pxfabort()
+
+      end subroutine die
+
+      subroutine timer(str,i)
+
+      character(len=*), intent(in)  :: str
+      integer,  intent(in)  :: i
+      end subroutine timer
+
+!--------------------------------------------------
+! Stand-alone routine to capture error messages from
+! the alloc module
+!
+! This functionality could be made more general,
+! and use a uniform interface for all the utility
+! modules developed in-house. (Let's say, call it
+! 'error_report' with severity arguments, etc).
+!
+! Each program using the alloc module needs to
+! provide a routine with the proper interface, but
+! accomodating the needs and conventions of the program.
+! For example, in Siesta:
+!
+!   - The tagging of the message by Node.
+!   - The use of 'unit 6' as output and '0' as error.
+!
+! Routines using this functionality should include
+! the following
+!
+!   subroutine alloc_error_report(str,code)
+!     character(len=*), intent(in) :: str
+!     integer, intent(in)          :: code
+!   end subroutine alloc_error_report
+!
+!------------------------------------------------------
+
+      subroutine alloc_error_report(str,code)
+
+      character(len=*), intent(in)  :: str
+      integer, intent(in)  :: code
+
+      if (code == 0) then
+        call die(str)
+      else
+         write(0,*) trim(str)
+         write(6,*) trim(str)
+      endif
+
+      end subroutine alloc_error_report
+!--------------------------------------------------
+! Stand-alone routine to capture memory events from
+! the alloc module
+!
+! Each program using the alloc module needs to
+! provide a routine with the proper interface, but
+! accomodating the needs and conventions of the program.
+! For example, in Siesta
+!
+!   - The use of the memory_log module for reports
+!
+! Routines using this functionality should include
+! the following
+!
+!   subroutine alloc_memory_event(str,code)
+!     character(len=*), intent(in) :: str
+!     integer, intent(in)          :: code
+!   end subroutine alloc_memory_event
+!
+!------------------------------------------------------
+
+      subroutine alloc_memory_event(bytes,name)
+      use memory_log, only: memory_event
+
+      integer, intent(in)           :: bytes
+      character(len=*), intent(in)  :: name
+
+      call memory_event(bytes,name)
+
+      end subroutine alloc_memory_event

=== renamed file 'Util/Gen-basis/local_die.F' => 'Util/Gen-basis/local_die.F.THIS'
=== modified file 'Util/SiestaSubroutine/ProtoNEB/Src/Makefile'
--- Util/SiestaSubroutine/ProtoNEB/Src/Makefile	2016-06-29 04:07:55 +0000
+++ Util/SiestaSubroutine/ProtoNEB/Src/Makefile	2016-07-19 08:21:24 +0000
@@ -39,6 +39,7 @@
 SIESTA_LIB=libSiestaForces.a
 FDF=libfdf.a
 XMLPARSER=libxmlparser.a
+<<<<<<< TREE
 XC=libSiestaXC.a
 #
 include $(MAIN_OBJDIR)/Mk/FoX.mk
@@ -47,6 +48,10 @@
 PSOP=$(MAIN_OBJDIR)/psoplib/src/libpsop.a
 PSML=$(MAIN_OBJDIR)/psml/src/libpsml.a
 #
+=======
+XC=libGridXC.a
+FoX_LIBS=`$(OBJ_DIR)/FoX/FoX-config --libs --wcml`
+>>>>>>> MERGE-SOURCE
 ALL_LIBS= $(SIESTA_LIB) $(FDF) $(WXML) $(XMLPARSER) $(XC) \
 	$(NCPS) $(PSML) $(PSOP) \
 	$(MPI_INTERFACE) $(COMP_LIBS) $(FOX_LIBS) $(LIBS)

=== modified file 'Util/SiestaSubroutine/SimpleTest/Src/Makefile'
--- Util/SiestaSubroutine/SimpleTest/Src/Makefile	2016-06-29 04:07:55 +0000
+++ Util/SiestaSubroutine/SimpleTest/Src/Makefile	2016-07-19 08:21:24 +0000
@@ -57,6 +57,7 @@
 SIESTA_LIB=libSiestaForces.a
 FDF=libfdf.a
 XMLPARSER=libxmlparser.a
+<<<<<<< TREE
 XC=libSiestaXC.a
 include $(MAIN_OBJDIR)/Mk/FoX.mk
 #
@@ -64,6 +65,10 @@
 PSOP=$(MAIN_OBJDIR)/psoplib/src/libpsop.a
 PSML=$(MAIN_OBJDIR)/psml/src/libpsml.a
 #
+=======
+XC=libGridXC.a
+FoX_LIBS=`$(OBJ_DIR)/FoX/FoX-config --libs --wcml`
+>>>>>>> MERGE-SOURCE
 ALL_LIBS= $(SIESTA_LIB) $(FDF) $(WXML) $(XMLPARSER) $(XC) \
 	$(NCPS) $(PSML) $(PSOP) \
 	$(MPI_INTERFACE) $(COMP_LIBS) $(FOX_LIBS) $(LIBS)

=== modified file 'Util/VCA/Makefile'
--- Util/VCA/Makefile	2016-07-12 13:38:13 +0000
+++ Util/VCA/Makefile	2016-07-19 08:21:24 +0000
@@ -85,17 +85,28 @@
 #
 MIXPS_OBJS= f2kcli.o interpolation.o atom_options.o \
             sys.o m_io.o io.o alloc.o pxf.o parallel.o periodic_table.o \
+<<<<<<< TREE
             memory.o memoryinfo.o mixps.o psml_die.o die.o
 #
 NCPS=$(MAIN_OBJDIR)/ncps/src/libncps.a
 #
 mixps:  $(FDF) $(MIXPS_OBJS) $(NCPS) 
+=======
+            memory.o memory_log.o mixps.o handlers.o
+
+mixps:  $(FDF) $(MIXPS_OBJS)
+>>>>>>> MERGE-SOURCE
 	$(FC) -o mixps \
 	       $(LDFLAGS) $(MIXPS_OBJS) $(NCPS) $(FDF) $(PSML_LIBS) $(XMLF90_LIBS)
 #----------------------------------------------------------------------------
 FRACTIONAL_OBJS= f2kcli.o m_io.o alloc.o interpolation.o fractional.o \
+<<<<<<< TREE
                  atom_options.o  memory.o memoryinfo.o  sys.o \
                  io.o pxf.o parallel.o periodic_table.o psml_die.o die.o
+=======
+                 atom_options.o  memory.o memory_log.o pseudopotential.o  \
+                 io.o pxf.o parallel.o periodic_table.o handlers.o sys.o
+>>>>>>> MERGE-SOURCE
 
 fractional: $(FDF) $(FRACTIONAL_OBJS) $(NCPS) 
 	$(FC) -o fractional \
@@ -128,19 +139,38 @@
 sys.o: parallel.o
 m_io.o: sys.o
 io.o: sys.o
-alloc.o: debugmpi.o m_io.o parallel.o precision.o sys.o
 periodic_table.o: precision.o sys.o
-memory.o: alloc.o memoryinfo.o parallel.o precision.o
-memoryinfo.o: precision.o
+memory.o: memory_log.o parallel.o
+memory_log.o: m_io.o parallel.o precision.o
 mixps.o: f2kcli.o interpolation.o periodic_table.o precision.o
+<<<<<<< TREE
 die.o: parallel.o
+=======
+mixps.o: pseudopotential.o
+handlers.o: memory_log.o
+>>>>>>> MERGE-SOURCE
 m_io.o: sys.o
+<<<<<<< TREE
 alloc.o: debugmpi.o m_io.o parallel.o precision.o sys.o
 fractional.o: f2kcli.o periodic_table.o precision.o
+=======
+fractional.o: f2kcli.o periodic_table.o precision.o pseudopotential.o
+>>>>>>> MERGE-SOURCE
 atom_options.o: sys.o
+<<<<<<< TREE
 memory.o: alloc.o memoryinfo.o parallel.o precision.o
 memoryinfo.o: precision.o
 sys.o: parallel.o
+=======
+memory.o: memory_log.o parallel.o
+memory_log.o: m_io.o parallel.o precision.o
+pseudopotential.o: alloc.o atom_options.o interpolation.o precision.o sys.o
+>>>>>>> MERGE-SOURCE
 io.o: sys.o
 periodic_table.o: precision.o sys.o
+<<<<<<< TREE
 die.o: parallel.o
+=======
+handlers.o: memory_log.o
+sys.o: parallel.o
+>>>>>>> MERGE-SOURCE

=== added file 'Util/VCA/handlers.f'
--- Util/VCA/handlers.f	1970-01-01 00:00:00 +0000
+++ Util/VCA/handlers.f	2016-07-19 08:21:24 +0000
@@ -0,0 +1,114 @@
+!--------------------------------------------------
+! Stand-alone 'die' routine for use by libraries and
+! low-level modules.
+!
+! Each program using the module or library needs to
+! provide a routine with the proper interface, but
+! accomodating the needs and conventions of the program.
+! For example, in Siesta:
+!
+!   - The use of a Siesta-specific 'mpi_siesta' module.
+!   - The need to have the pxf functionality.
+!   - The use of 'unit 6' as output.
+!
+! Routines using this functionality should include
+! the following
+!
+!     interface
+!      subroutine die(str)
+!      character(len=*), intent(in)  :: str
+!      end subroutine die
+!     end interface
+!
+!------------------------------------------------------
+
+      subroutine die(str)
+
+      character(len=*), intent(in)  :: str
+
+      write(6,'(a)') trim(str)
+      write(0,'(a)') trim(str)
+      write(6,'(a,i4)') 'Stopping Program from Node: ', Node
+      write(0,'(a,i4)') 'Stopping Program from Node: ', Node
+         call pxfflush(6)
+         call pxfflush(0)
+      call pxfabort()
+
+      end subroutine die
+
+      subroutine timer(str,i)
+
+      character(len=*), intent(in)  :: str
+      integer,  intent(in)  :: i
+      end subroutine timer
+
+!--------------------------------------------------
+! Stand-alone routine to capture error messages from
+! the alloc module
+!
+! This functionality could be made more general,
+! and use a uniform interface for all the utility
+! modules developed in-house. (Let's say, call it
+! 'error_report' with severity arguments, etc).
+!
+! Each program using the alloc module needs to
+! provide a routine with the proper interface, but
+! accomodating the needs and conventions of the program.
+! For example, in Siesta:
+!
+!   - The tagging of the message by Node.
+!   - The use of 'unit 6' as output and '0' as error.
+!
+! Routines using this functionality should include
+! the following
+!
+!   subroutine alloc_error_report(str,code)
+!     character(len=*), intent(in) :: str
+!     integer, intent(in)          :: code
+!   end subroutine alloc_error_report
+!
+!------------------------------------------------------
+
+      subroutine alloc_error_report(str,code)
+
+      character(len=*), intent(in)  :: str
+      integer, intent(in)  :: code
+
+      if (code == 0) then
+        call die(str)
+      else
+         write(0,*) trim(str)
+         write(6,*) trim(str)
+      endif
+
+      end subroutine alloc_error_report
+!--------------------------------------------------
+! Stand-alone routine to capture memory events from
+! the alloc module
+!
+! Each program using the alloc module needs to
+! provide a routine with the proper interface, but
+! accomodating the needs and conventions of the program.
+! For example, in Siesta
+!
+!   - The use of the memory_log module for reports
+!
+! Routines using this functionality should include
+! the following
+!
+!   subroutine alloc_memory_event(str,code)
+!     character(len=*), intent(in) :: str
+!     integer, intent(in)          :: code
+!   end subroutine alloc_memory_event
+!
+!------------------------------------------------------
+
+      subroutine alloc_memory_event(bytes,name)
+      use memory_log, only: memory_event
+
+      integer, intent(in)           :: bytes
+      character(len=*), intent(in)  :: name
+
+      call memory_event(bytes,name)
+
+      end subroutine alloc_memory_event

=== modified file 'version.info'
--- version.info	2016-07-16 20:21:18 +0000
+++ version.info	2016-07-19 08:21:24 +0000
@@ -1,6 +1,12 @@
+<<<<<<< TREE
 trunk-506--psml-81
 
 
 
 
 
+=======
+siesta-trunk-503--gridxc-12
+
+
+>>>>>>> MERGE-SOURCE