I.e. when get_clock is invoked in a WRITE statement (there are a few points in the code) and it is compield with xlf.
I've added an iostat= instruction to prevent he crash.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8594 c92efa57-630b-4861-b058-cf58834340f0
CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
clocks return walltime insted of cputime.
This is very useful for benchmarking and optimization works,
especially when mixed MPI+OpenMP paradigm is used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5546 c92efa57-630b-4861-b058-cf58834340f0
nymore). Other things working: parallel, gamma-only.
Files vxc_t, exc_t and vxcgc moved from atomic to Modules (to prevent cyclic dependencies).
Other random fixes: a kind in init_vloc, a call to infomsg in ./PH/add_for_charges.f90.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4358 c92efa57-630b-4861-b058-cf58834340f0
This means that a lot of routines have been modified and a few files have
been added. During the year several people have contributed to this code,
mainly Guido Fratesi, Ricardo Mazzarello, Stefano de Gironcoli, Andrea Dal
Corso and me (Lorenzo Paulatto).
A brief report of modified or added files follows, further down you will
find a loger report of modifications that was necessary to merge develop_PAW
branch with the current CVS version.
Current version is not 100% functional, but it doesn't brake anything else and
can be used to generate and test PAW pseudopotential.
*************************************
*** Brief report of modifications ***
*************************************
Modified files:
PW/clean_pw.f90
PW/electrons.f90
PW/print_clock_pw.f90
PW/hinit0.f90
PW/potinit.f90
PW/newd.f90
PW/summary.f90
PW/setup.f90
PW/read_pseudo.f90
PW/init_us_1.f90
PW/init_run.f90
PW/mix_rho.f90
atomic/atomic_paw.f90
atomic/write_paw_recon.f90
atomic/ld1_writeout.f90
atomic/write_resultsps.f90
atomic/ld1inc.f90
atomic/ld1_readin.f90
atomic/gener_pseudo.f90
atomic/parameters.f900
atomic/run_pseudo.f900
atomic/set_rho_core.f90
atomic/pseudovloc.f90
Modules/read_upf.f90
Modules/uspp.f90
Modules/pseudo_types.f90
Modules/parameters.f90
Added files:
PW/grid_paw_routines.f90
PW/rad_paw_routines.f90
Modules/grid_paw_variables.f90
Modules/read_paw.f90
Added files that will be removed:
PW/rad_paw_trash.f90
PW/paw_xc.f90
Examples:
examples/PAWexample contains a full test of PAW pseudopotential
for Oxygen. The test consist in these tasks:
- 2 norm conserving, 2 US and 4 PAW pseudopotentials are
generated and tested in ld1
- pw test for an isolated O atom at different cutoffs
- pw test for an O2 molecule at different O-O distance
please read examples/PAWexample/README for (a few) details.
NOTES:
1. new modifications to atomic_paw (and related) from ADC have been rolled
back, as they were breaking a lot of things, I will reintroduce them
later when I am sure that everything works properly.
2. the files PW/paw_xc.f90 and Modules/rad_paw_trash.f90 will be removed in
the next few weeks.
TODO:
1. use new ld1 XC code as much as possible, and remove legacy XC routines
from rad_paw_routines
2. full self-consistency with radial energies
3. make new Harris-Foulkes estimate paw-aware
4. provide some kind error estimate
5. FORCES and stress!! (require symmetrization of becsums)
6. cleanup
************************
*** merge of PW code ***
************************
Versions notation:
OLD=version from 2 years ago used as reference to generate the patches
NEW=CURRENT=current trunk version
PAW=current develop_PAW version
Note: pseudo-potential input and allocation routines changed
a lot in the last years, this is a diagram:
OLD:PW/readin ~~> PAW:PW/read_pseudo --> disappears
pops out --> PAW:PW/readin ~~> NEW:PW/read_pseudo
added files:
Modules/read_paw.f90 (contains module read_paw_module with subroutines
paw_io nullify_pseudo_paw, allocate_pseudo_paw and
deallocate_pseudo_paw previously in removed file
Modules/readpseudo.f90. Also contains module
paw_to_internal with subroutine set_pseudo_paw,
previously in upf_to_internal.f90)
PW/paw_xc.f90 (contains OLD=PAW xc and gcxc routines as adapting paw
grid code to use new routines was very error prone and
quite worthless, as it has to be removed anyway)
Conflicts reported by CVS during merge:
DONE */Makefiles (all replaced with new, redone by hand)
DONE flib/functionals.f90 (nothing to do)
DONE Modules/functionals.f90 (RNV == replaced with NEW version)
DONE Modules/atom.f90 (trivial: duped rgrid)
DONE Modules/autopilot.f90 (trivial)
DONE Modules/bfgs_module.f90 (RNV)
DONE Modules/cell_base.f90 (RNV)
DONE Modules/check_stop.f90 (RNV)
DONE Modules/constants.f90 (RNV)
DONE Modules/constraints_module.f90 (RNV)
DONE Modules/energies.f90 (RNV)
DONE Modules/input_parameters.f90 (RNV)
DONE Modules/ions_base.f90 (RNV, has 3 new subs)
DONE Modules/ions_nose.f90 (RNV)
DONE Modules/parameters.f90 (actually RNV)
DONE Modules/path_base.f90 (RNV)
DONE Modules/path_opt_routines.f90 (RNV)
DONE Modules/path_reparametrisation.f90 (RNV)
DONE Modules/path_variables.f90 (RNV)
DONE Modules/pseudo_types.f90 (cleaned double def of paw_t)
DONE Modules/read_cards.f90 (RNV)
DONE Modules/read_namelists.f90 (checked and RNV)
DONE Modules/uspp.f90 (trivial)
DONE Modules/xml_io_base.f90 (RNV)
DONE PW/read_pseudo.f90 (merged by hand with PAW PW/readin)
DONE PW/bp_calc_btq.f90 (trivial)
DONE PW/c_bands.f90 (actually RNV)
DONE PW/ccgdiagg.f90 (RNV)
DONE PW/cegterg.f90 (RNV)
DONE PW/cft3s.f90 (RNV)
DONE PW/cinitcgg.f90 (RNV)
DONE PW/c_phase_field.f90 (RNV)
DONE PW/divide_et_impera.f90 (nothing to do?)
DONE PW/exx.f90 (RNV)
DONE PW/hinit0.f90 (easy)
DONE PW/h_psi.f90 (RNV)
DONE PW/init_run.f90 (easy)
DONE PW/kpoint_grid.f90 (nothing to do?)
DONE PW/newd.f90 (required mod in newd_paw_grid, CHECK!!)
DONE PW/openfil.f90 (actually RNV)
DONE PW/paw.f90 (actually RNV)
DONE PW/punch.f90 (RNV)
DONE PW/pwscf.f90 (quite RNV)
DONE PW/set_kup_and_kdw.f90 (RNV)
DONE PW/setup.f90 (RNV + 2 line merged by hand)
DONE PW/sgama.f9 (actually RNV)
DONE PW/sgam_at_mag.f90 (actually RNV)
DONE PW/stop_run.f90 (actually RNV)
DONE PW/stres_gradcorr.f90 (actually RNV)
DONE PW/symrho_mag.f90 (nothing to do)
DONE PW/v_of_rho.f90 (RNV)
DONE PW/compute_fes_grads.f90 (RNV)
DONE PW/gradcorr.f90 (RNV)
DONE PW/input.f90 (RNV)
DONE PW/pw_restart.f90 (RNV)
DONE PW/read_ncpp.f90 (actually RNV)
DONE PW/summary.f90 (RNV + inserted new PP type)
DONE PW/wfcinit.f90 (RNV)
the hard ones:
DONE PW/electrons.f90 (adapted code to new syntaxes, a lot of cleanup, removed
some PAW junk that can be readded later, removed parts
that were applyed twice, or had been removed in trunk,
the rhog allocations and usage may need fixes)
DONE PW/mix_rho.f90 (merged tauk and paw additions, a bit of cleanup and smarter
variables names)
DONE PW/init_us_1.f90 (qtot redefined with "triangular" index nb,mb-->ijv)
modified for compiling:
Modules/io_files.f90 (depatched)
PW/pwcom.f90 (depatched)
Modules/parameters.f90 (temporary readded cp_lmax = lmaxx+1)
PW/newd.f90 (merge was wrong, redone mostly by hand)
PW/read_ncpp.f90 (depatched)
PW/read_pseudo (small fixes)
PW/sgam_at_mag.f90 (depatched)
PW/sgama.f90 (depatched)
PW/stres_gradcorr.f90 (depatched)
modified for running:
PW/clean_pw.f90 (added call to deallocate_paw_internals)
Modifications to PAW routines:
1. compute_onecenter_charges and compute_onecenter_charges modified to
comply with new structure of v_xc (in v_of_rho.f90), requiring new
g-space densities to be saved and computed --> using old xc routines
as this code will be removed.
2. qrad size has changed, prad and ptrad had to be changed accordingly.
3. several minor modifications to use new radial grid structure.
4. infomsg arguments changed, very funny bug followed.
5. added new routine deallocate_paw_internals, called by PW/clean_pw.f90
required to run pp.x with more than one q-point(and good programming
practice)
*************************
*** merge of LD1 code ***
*************************
2nd try: atomic code replaced with current version, then merge by hand
the files that are used by paw subsystem:
* atomic_paw.f90 (replaced with most recent version from develop_PAW
routine us2paw and paw2us taken from newer trunk
version, a lot of minor changes.)
* gener_pseudo.f90 (fixes)
* ld1inc.f90 (PAW variables added)
* ld1_readin.f90 (PAW variables added, I am not sure if lpaw should go
in input or inputp namelist)
* ld1_writeout.f90 (it was only necessary to add a few lines)
* pseudovloc.f90 (nothing to do)
* run_pseudo.f90 (almost nothing to do)
* set_rho_core.f90 (readded a few lines for lnc2paw)
* write_paw_recon.f90 (nothing to do)
* write_resultsps.f90 (nothing to do: trunk version is more
PAW-aware than PAW version)
Main problems were found in subroutines run_pseudo and gen_pseudo,
a little code had to be rewritten to comply with new variable names
and fix with merge.
TODO: fix atomic_paw routines to use minimal allocated arrays insetad
of ndmx sized ones; try to use the pawet as much as possible. Remove
test lines and other garbage. Find a fix for PAW2.
The first week of september Andrea Dal Corso uploaded a few modifications to
the atomic_paw routines. I had to rollback them as the structure of atomic_paw
has changed a lot and reimplementing them is probably easier and definitely
safer than fixing everything. I will do it soon, I swear!
LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4257 c92efa57-630b-4861-b058-cf58834340f0
Please do not re-introduce old-style syntax. A uniform syntax allows
if the need arises to change the precision in less than no time.
Courtesy of Pascal Thibeaudeau. Modules/ directory only.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3964 c92efa57-630b-4861-b058-cf58834340f0
- further changes to support image parallelization in CP
- bug fix in XML save file for wave functions / charge density / pools .
In siple case and combinations of procs and polls now it seem to work.
More testing is required
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2963 c92efa57-630b-4861-b058-cf58834340f0
"reset_vel" input variable was read but not used
parallelization on images was not properly working
clueanup in the way ATOMIC_POSITIONS card is read.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1151 c92efa57-630b-4861-b058-cf58834340f0
This required a deep modification of the parallelism in PWscf:
there are two new communicators (intra_image_comm and inter_image_comm) and the
existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors
of length given by the number of parallel images. #ifdef __PARA is no longer
needed because all "parallel" variables are always initialized for a serial run
and all parallel routines are, in the case of a serial run, dummy routines.
The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file.
The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h
should be replaced by an "USE parallel_include" (in a serial run parallel_include
is simply a dummy module).
2) The extrapolation of both potential and wavefunctions has been rewritten in
order to be smarter than before: on the basis of the required extrapolation
order, on the basis of the history and on the basis of which files are really
present on the disk, the algorithm chooses the extrapolation order.
All the algorithms in which ions are moved can use the extrapolation.
These are both unstable features: I need the help of everybody to test them.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@742 c92efa57-630b-4861-b058-cf58834340f0
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
kept fixed (Carlo Sbraccia)
"Total force" now prints a more sensible quantity:
\sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)|
Cleanup in several routines and in modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@334 c92efa57-630b-4861-b058-cf58834340f0
cleaning + removing of redundant files ( now in Modules )
now FPMD rely entirely on Module/fft_scalar and Module/fft_base
CPV:
fft drivers, in the parallel case, now rely entirely on fft_scalar
CPV depends on FFTW only through fft_scalar which in turn calls
the wrappers contained in clib/fft_sticks, in other words CPV and
FPMD are now completely isolated from FFTW primitives.
PW:
clocks.f90 moved to Modules
scnds.f90 moved to flib
When __AIX is defined PW now uses Module/fft_scalar drivers too.
For testing and debugging, usage of fft_scalar or
cft_sp drivers can be selected, for the time being, defining or undefining the
__FFT_MODULE_DRV macro in the cft3.f90 and cft3s.f90 files.
fft_scatter has been moved to Module/fft_base, file PW/fft_scatter.f90
is still there for testing and debugging
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@170 c92efa57-630b-4861-b058-cf58834340f0
giannozz