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MPI implementation of timeprop #1390

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MPI implementation of timeprop #1390

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mberdakin
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@mberdakin mberdakin commented Feb 7, 2024 •
edited by fbonafe

Time propagation using BLACS only for finite systems (REAL H ONLY).

To do:

  • Enable kick
  • Enable restart
  • Enable MPI-aware output
  • Enable populations
  • Enable excited atoms
  • Enable existing tests in the testsuite to run with MPI
  • Add documentation to manual (MPI not available for periodic systems, range separated calculations or Ehrenfest dynamics)

@mberdakin mberdakin changed the title MPI implementation of timeprop Draft: MPI implementation of timeprop Feb 7, 2024
@mberdakin mberdakin marked this pull request as draft February 7, 2024 16:07
@mberdakin mberdakin changed the title Draft: MPI implementation of timeprop MPI implementation of timeprop Feb 7, 2024
@bhourahine
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@mberdakin could you look at resolving the conflicts against the current main branch. Possibly it is best to do this by rebasing on main interactively and fixing conflicts.
There also seem to be some checked in temporary files (Testing/Temporary/*).
Eventually the commits should be squashed to a single commit.

bhourahine
bhourahine reviewed Feb 7, 2024
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fbonafe and others added 24 commits February 14, 2024 11:48
@fbonafe
Add comments and remove traps
d0eaca5
@mberdakin @fbonafe
makecTags_compile_sourdDenseDesc
000f981 
import DenseDesc TElecDynamics
@mberdakin @fbonafe
allocate variables for scalapack in timeprop.F90
5401837
@mberdakin @fbonafe
preparate H, rho, and S for ScaLAPACK
679b6e0
@mberdakin @fbonafe
all the matrix of timeprop have been written for MPI. Both MPI and op…
736a7d6 
…enMP works
@mberdakin @fbonafe
new propagateRhoRealHBlacs for MPI. All test works fine for openMP
88a1572
@mberdakin @fbonafe
new initializePropagator for MPI. All test works fine for openMP
2a5a2ed
@mberdakin @fbonafe
First part of doTdStep done. All test works fine for openMP
93a495d
@mberdakin @fbonafe
getChargeDipole done for Scalpack, broken
019b5bf
@mberdakin @fbonafe
getChargeDipole done for Scalpack, broken_bis
18da6bf
@mberdakin @fbonafe
try to make generan propagateRhoBlacs and solv error in propagateRhoR…
b40318f 
…ealBlacs
@mberdakin @fbonafe
deallocate matrices and test openMP
9387212
@mberdakin @fbonafe
modification in propagateRhoRealBlacs
11e0a95
@mberdakin @fbonafe
more test on TLS sys
9139f58
@mberdakin @fbonafe
debbuging psymmatinv for Sinv
8f70d0f
@mberdakin @fbonafe
Debugging propagateRhoRealBlacs
ba96652
@mberdakin @fbonafe
Debugging propagateRhoRealBlacs _v2
36e9e9f
@mberdakin @fbonafe
still debugging propagateRhoRealHBlacs
5ed6eb8
@mberdakin @fbonafe
Change pblasfx_psymm to gemm (Sinv symmetrized by hand), still debugg…
9dd74f5 
…ing PropagateRhoRealHBlacs
@mberdakin @fbonafe
Solve pblasfx_psymm in PropagateRhoRealHBlacs
9a6054d
@mberdakin @fbonafe
segfault deb
15aeae6
@mberdakin @fbonafe
bug on PropagateRhorealHBlacs solved and routine cleaned
33c20da
@mberdakin @fbonafe
milestone for mpi. It's working
e70441e
@fbonafe
Remove spurious files
0013b29
mberdakin and others added 29 commits March 21, 2024 13:44
@mberdakin
add scalapack to TdPopulInit and getTDPopulations. Compiles but popul…
a9bf4e8 
…ations are wrong
@mberdakin
working in the mpi reduction of getTDpopul
6e08351
@mberdakin
continue working on getTDpopul
5293b2e
@mberdakin
getDpopul compiles for scalapack. Populations are broken
833126f
@fbonafe
Add sparse restart routines, not yet tested, code compiles
cd743af
@fbonafe
Fix open file in new sparse restart, from read to write
207ddb3
@mberdakin
Debugging getTDpopul
7d557d4
@mberdakin
Clean and solv TdPopulInit -before changing matmul in getTDpopul
60de8bb
@mberdakin
change matmul of getTdPopul for pgemm
277dfec
@mberdakin
fix Bonfas restart and debbug getTDpopul
a9ec106
@mberdakin
more debug on getTDpopul
18c6fa9
@mberdakin
debugging molpopul. Provisionally matrix inversion in tdPopulInit is …
a84ccb6 
…done with gesv (np=1)
@fbonafe
Enable MPI construction of inverse overlap in updateH0S, for MPI restart
c7efe82
@fbonafe
Possible fix in unpackTDpopulBlacs
09a182d
@mberdakin
second fix of unpackTDpopulBlacs. Seems to be ok now.
5b9d1c4
@mberdakin
add Kick with Blacs-DOES NOT COMPILE
9c39a5d
@mberdakin
debugging KickDM
8366995
@mberdakin
more debugging on kickDM
e564ea0
@mberdakin
Test S*Sin in InitializeTDvariables
36f2f1d
@mberdakin
Solve getTDpopul with scalafx_pgetrf and pgetri
70fa16b
@fbonafe
Fix tests line
8dd74d9
@mberdakin
clean and comment tdPopulInit
04ba9a1
@mberdakin
more cleaning in tdPopulInit
9b31842
@mberdakin
clean getTDPopulations
1edfbc0
@mberdakin
enable adjointLowerTriangle for Sinv (only OMP and NP=1) and pgemm ma…
20d9513 
…tmul in kickDM. Seems to work
@mberdakin
first try to add adjointLowerTriangle_BLACS in initializeTDvars. It's…
3e04ff1 
… commented
@mberdakin
Symmetrize Sinv with adjointLowerTriangle_BLACS in initialize variables
76f5fba
@mberdakin
add comments and clean InitializeTDvariables
b949b6a
@fbonafe
Enable kick with scalapack
2a2fc98
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@mberdakin @bhourahine @fbonafe