[Octopus-devel] cvs commit: marques/octopus/src Makefile.am
atomic.F90 broad.F90
casida.F90 centergeom.F90 crystal.F90 curv_briggs.F90
curv_gygi.F90 curv_modine.F90 derivatives.F90 eigen.F90 epot.F90
expokit_inc.F90 f.F90 fftw2.F90 fftw3.F90 geom_opt.F90 ...
cvsusers at tddft.org
cvsusers at tddft.org
Sun Jun 5 10:23:04 WEST 2005
appel 2005/06/05 10:23:04 WEST
Modified files:
octopus/src Makefile.am atomic.F90 broad.F90
casida.F90 centergeom.F90 crystal.F90
curv_briggs.F90 curv_gygi.F90
curv_modine.F90 derivatives.F90 eigen.F90
epot.F90 expokit_inc.F90 f.F90 fftw2.F90
fftw3.F90 geom_opt.F90 geometry.F90
global.F90 gs.F90 h.F90 hgh.F90
hs_from_acc.F90 hs_from_mult.F90 io.F90
lasers.F90 lcao.F90 liboct_parser.F90
linalg_adv.F90 linalg_adv_lapack.F90
linalg_basic_int.F90 linear_response.F90
main.F90 make_st.F90 math.F90 mesh.F90
mesh_create.F90 mf.F90 mix.F90
opt_control.F90 out.F90
phonon_spectrum.F90 phonons.F90
poisson.F90 poisson_cg.F90
poisson_corrections.F90 ps.F90 pulpo.F90
restart.F90 rotational_strength.F90
run.F90 scf.F90 specie.F90 spectrum.F90
states.F90 static_pol.F90
static_pol_lr.F90 stencil_cube.F90
stencil_star.F90 stencil_variational.F90
strength_function.F90 systm.F90 td.F90
td_exp.F90 td_exp_split.F90 td_rti.F90
tm.F90 units.F90 unocc.F90 v_ks.F90
wave_matching.F90 xc.F90 xc_OEP.F90
xc_functl.F90 xyz_adjust.F90 xyz_file.F90
xyzanim.F90
Log:
I've broken the global module in several parts. Since global was used in many
places, the changes affect most of the files. Here a changelog:
o The io module now contains a "use global", i.e. the module _knows_ about MPI
and the node numbers (_very_ important to clean up IO in parallel runs).
o There is a new module called messages which contains now the write_{info,
warning,fatal} functions and corresponding variables like message(:), stars,
hyphens. I was not sure about the push_sub, pop_sub functions, so I put them
also in the messages module. Perhaps they belong in a own debug module ...
o I modified the write_* functions in order to _really_ flush output in e.g.
MPI runs. For that purpose I've introduced a new variable "FlushMessages".
If set to "yes" (default is no), octopus opens the files messages.{stdout,stderr}
and appends messages for every call of write_*. At the end of the write_* calls
the files are closed so that the output is written to disk. Even if the operating
system or a queuing system buffers the ordinary stdout and stderr you will get
with a tail -f messages.* immediate feedback what octopus does. Of course in MPI
runs only node 0 writes.
On a SMP machine with two octopus MPI processes it is in this context instructive
to monitor the output pattern by running
strace -e open -p <pid of first process>
strace -e open -p <pid of second process>
o The new module syslabels contains all the stuff that is required to run
multiple subsystems. Apart from this module and a few init calls the system
label support reduces now to a single line in io.F90:
before:
write(wpath, '(3a)') trim(work_dir), "/", trim(path)
now:
write(wpath, '(4a)') trim(work_dir), "/", trim(current_label), trim(path)
All the old current_label stuff has been removed.
o A "use global" is now in many cases accompanied by a "use messages" and a
"use syslabels" (the price we have to pay to clean up global).
o Added some more $Id:$ tags that I forgot in the first round.
o The utility programs compile but I didn't check if they produce proper output.
Perhaps we should add checks to the testsuite for them as well?
Revision Changes Path
1.152 +11 -3 marques/octopus/src/Makefile.am
1.25 +3 -1 marques/octopus/src/atomic.F90
1.18 +15 -5 marques/octopus/src/broad.F90
1.11 +7 -4 marques/octopus/src/casida.F90
1.11 +13 -3 marques/octopus/src/centergeom.F90
1.7 +4 -0 marques/octopus/src/crystal.F90
1.5 +3 -1 marques/octopus/src/curv_briggs.F90
1.5 +3 -1 marques/octopus/src/curv_gygi.F90
1.6 +3 -1 marques/octopus/src/curv_modine.F90
1.17 +4 -1 marques/octopus/src/derivatives.F90
1.54 +3 -1 marques/octopus/src/eigen.F90
1.47 +3 -1 marques/octopus/src/epot.F90
1.5 +2 -0 marques/octopus/src/expokit_inc.F90
1.27 +2 -1 marques/octopus/src/f.F90
1.20 +3 -1 marques/octopus/src/fftw2.F90
1.21 +5 -1 marques/octopus/src/fftw3.F90
1.36 +6 -3 marques/octopus/src/geom_opt.F90
1.33 +3 -1 marques/octopus/src/geometry.F90
1.73 +118 -548 marques/octopus/src/global.F90
1.16 +4 -1 marques/octopus/src/gs.F90
1.83 +3 -1 marques/octopus/src/h.F90
1.41 +6 -4 marques/octopus/src/hgh.F90
1.16 +12 -1 marques/octopus/src/hs_from_acc.F90
1.16 +12 -1 marques/octopus/src/hs_from_mult.F90
1.11 +97 -50 marques/octopus/src/io.F90
1.31 +4 -2 marques/octopus/src/lasers.F90
1.75 +2 -1 marques/octopus/src/lcao.F90
1.13 +139 -97 marques/octopus/src/liboct_parser.F90
1.3 +2 -1 marques/octopus/src/linalg_adv.F90
1.5 +3 -0 marques/octopus/src/linalg_adv_lapack.F90
1.3 +3 -0 marques/octopus/src/linalg_basic_int.F90
1.14 +4 -1 marques/octopus/src/linear_response.F90
1.45 +66 -13 marques/octopus/src/main.F90
1.18 +13 -1 marques/octopus/src/make_st.F90
1.36 +3 -1 marques/octopus/src/math.F90
1.61 +2 -1 marques/octopus/src/mesh.F90
1.51 +2 -2 marques/octopus/src/mesh_create.F90
1.14 +2 -1 marques/octopus/src/mf.F90
1.53 +3 -1 marques/octopus/src/mix.F90
1.45 +6 -4 marques/octopus/src/opt_control.F90
1.31 +3 -1 marques/octopus/src/out.F90
1.11 +13 -2 marques/octopus/src/phonon_spectrum.F90
1.31 +7 -5 marques/octopus/src/phonons.F90
1.29 +2 -1 marques/octopus/src/poisson.F90
1.13 +3 -1 marques/octopus/src/poisson_cg.F90
1.4 +2 -1 marques/octopus/src/poisson_corrections.F90
1.63 +2 -1 marques/octopus/src/ps.F90
1.15 +2 -1 marques/octopus/src/pulpo.F90
1.8 +54 -35 marques/octopus/src/restart.F90
1.9 +11 -1 marques/octopus/src/rotational_strength.F90
1.107 +4 -1 marques/octopus/src/run.F90
1.95 +11 -8 marques/octopus/src/scf.F90
1.76 +4 -1 marques/octopus/src/specie.F90
1.22 +8 -6 marques/octopus/src/spectrum.F90
1.110 +4 -1 marques/octopus/src/states.F90
1.40 +3 -1 marques/octopus/src/static_pol.F90
1.23 +5 -3 marques/octopus/src/static_pol_lr.F90
1.5 +2 -1 marques/octopus/src/stencil_cube.F90
1.4 +2 -1 marques/octopus/src/stencil_star.F90
1.4 +2 -1 marques/octopus/src/stencil_variational.F90
1.18 +12 -1 marques/octopus/src/strength_function.F90
1.59 +6 -2 marques/octopus/src/systm.F90
1.111 +539 -538 marques/octopus/src/td.F90
1.64 +3 -1 marques/octopus/src/td_exp.F90
1.24 +2 -1 marques/octopus/src/td_exp_split.F90
1.55 +3 -1 marques/octopus/src/td_rti.F90
1.38 +2 -1 marques/octopus/src/tm.F90
1.21 +8 -5 marques/octopus/src/units.F90
1.50 +7 -4 marques/octopus/src/unocc.F90
1.11 +5 -1 marques/octopus/src/v_ks.F90
1.5 +67 -64 marques/octopus/src/wave_matching.F90
1.63 +3 -1 marques/octopus/src/xc.F90
1.14 +3 -1 marques/octopus/src/xc_OEP.F90
1.14 +4 -1 marques/octopus/src/xc_functl.F90
1.6 +3 -1 marques/octopus/src/xyz_adjust.F90
1.11 +3 -1 marques/octopus/src/xyz_file.F90
1.17 +13 -3 marques/octopus/src/xyzanim.F90
More information about the Octopus-devel
mailing list