lambda matrixes on a square mesh PxP of processors.
The number of processors used in the run not necessarily should be equal
to a perfect square PxP, the code, in distributing lambda,
try to use an optimal (for performances) square PxP less or equal than the
number of procs used.
- the size (Np=PxP) of the processor mesh to be used in distributing lambda
and ortho, can be suggested using the namelist keyword
ortho_para = Np
in the electrons namelist
- the distribution of lambda matrixes is required to save
memory in run with an high number of bands.
In a system with 2800 bands, the memory saved is about 200Mbyte
per proc/core if a sufficient number of proc ( some hundreds )
is used.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3643 c92efa57-630b-4861-b058-cf58834340f0
- blue gene fix (suggested by C. Bekas)
- CP postprocessing documentation
- small changes to restart file to allow CP restart from
PW run (at gamma).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3149 c92efa57-630b-4861-b058-cf58834340f0
first step needed to parallelize neb over images also for CP.
Next we need to add the right communicator to all communications
- subroutine reduce substituted everywhere with mp_sum
- mp_sum for array with 4dims added in mp.f90
- workaround for xlf compiler, it has problems compiling file with
initialization of large array in the definition line,
see Modules/input_parameters.f90 , initialization moved to
Modules/read_cards.f90 .
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2946 c92efa57-630b-4861-b058-cf58834340f0
- the logic of the combined index for US PP is now the same everywhere
(i.e in PW, CP, and in the pseudopotential format):
do iv=1,N
do jv=iv,N
ijv=jv*(jv-1)/2+iv
(in PW the indices are called nb, mb). In order to get ijv from (iv,jv):
if (iv > jv) then
ijv=iv*(iv-1)/2+jv
else
ijv=jv*(jv-1)/2+iv
end if
- the above change also fixes a serious bug affecting Vanderbilt US PP
in UPF format (only half of the qfcoef array was present, but not the
good half)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2916 c92efa57-630b-4861-b058-cf58834340f0
calculated at run-time; combined index instead of two symmetric indices
in some PP arrays. Should save a sizable amount of memory.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2864 c92efa57-630b-4861-b058-cf58834340f0
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
are now printed with the seme format of the corresponding input card,
like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
a contribution is missing! Not yet fixed, I need to talk with PG for the
box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
I prefer to update them from a linux machine.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
- input pressure in GPa ( both code )
- Output stress in GPa ( both code )
- Output layout made more similar:
energies, positions, forces, cell
displayed in the same way
- Zero velocities after a restart implemented in CP
- Nose and damped dynamics for cell implemented
in FPMD like in CP
carlo
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1260 c92efa57-630b-4861-b058-cf58834340f0
- initialization (both code uses the same ggen)
- now FPMD initializes the small-boxes too (required for untrasoft pseudo)
- print out
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1186 c92efa57-630b-4861-b058-cf58834340f0
( cell_move in Module/cell_base.f90 )
- More input parameters check in Module/read_namelists
- For CP, restart file is saved in working directory like in FPMD
and not in output_dir where MD data are saved, this is because
usually one keep MD trajectories in home dir.
- added pseudopotential for wannier dynamics example
- added Wannier postprocessing (from Manu Sharma )
- fixed a small bug for FPMD and 'diis' electron dynamics
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1083 c92efa57-630b-4861-b058-cf58834340f0
ccavazzoni