Experimental gpu bernd2 - #7

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kloeffel wants to merge 217 commits into

OpenCPMD:mainfrom

kloeffel:experimental_gpu_bernd2

Commits on Feb 25, 2023

Adding configure file for Intel compiler/ Intel MKL / Intel MPI with xHost and zmm-usage=high
kloeffelt
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e51c414

Commits on Feb 26, 2023

Bugfix: tdmal not implemented for uspp
kloeffelt
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5085dc6
Wrong useage of mpi_cart_rank, second argument must be an array!
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b193e67
bugfix old fft
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ef6be60
bring back mpi bandwiths
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f646382
add node groups and an interface for mpi shared memory window creation
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3b5a389
Adding Regtest results up to commit 3b5a38950e001ce60201d3d9a0472cb37f6b0ad2
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339bf3f
possible bugfixes for sorting, do not check real numbers a==b
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5b9a9ef
Adding Regtest results up to commit 5b9a9efef50af83821811d6b0f588a07a2b78bb9
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9a88d7a

Commits on Feb 27, 2023

Commits on Feb 28, 2023

Adding Regtest results up to commit abad1f5f7a0987d79a9d8cf5a04f2f2305f695d2
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f610395
adding iatpe_cp ipept_cp, same as iatpe,ipept but taking cp_groups into account
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298485b
Adding Regtest results up to commit 298485b0796631a9a3ae2069db5a926ed6adb6bf
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a45eec2
prepare for betaprojector related changes:
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177732d
Adding Regtest results up to commit 177732d30d1f27fcb41be53f2f9d2620e2c4b0c4
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bab3d94
on request: use cp_grps inside rottr and rotate, redistribution can be disabled
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603f068
cp_grp_aware
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63b6fb1
Adding Regtest results up to commit 63b6fb1d2fa7c4f799690be2cf63bddbfc5e2aa1
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f5f747e
tune ovlap:
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cdcc657
New hnlmat algorithm using dgemm/dgemmt
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431b6ba
cp_grp aware
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6bc2f34
much simpler code, openmp added
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e45c128
cp_grp_aware
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c0f491f
Adding Regtest results up to commit c0f491f096485fb7b13efe6803daf887dbd4d06f
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f3cfe33
cp_grp aware
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710211a
adding openmp, cp_grp parallelization via iatpe_cp
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d63b4fa
cp_grp aware, updates only cp_grp local ngws
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db795d5
cp_grp aware rortv and crotwf
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dc779c2
add missing parts for nonort calculation
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898a6a8
cp_grps aware,
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22d762b
cp_grp aware
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c70ad68
Adding Regtest results up to commit c70ad682f7a1017846893307fa1326cdad17961d
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24cd344

Commits on Mar 6, 2023

rottr_c0_fnl for applying upper triagular matrix to c0 and fnl. Fnl rotation is distributed and the communication is hidden in the c0 rotation. Intended usage: rgsvan.
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6c31181
csmat:
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20f6219
implement overlapping communication/computation inside nlforce for cp_grp exchange
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d55628d
spsi:
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4b1a8a5
group of changes:
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d4dee54
group of changes:
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f897734
implement batch fft alogrithm:
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9583207
enabling cp_grp usage throughout cp dynamics with uspp.
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6948692
code cleaning:
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cfb6856
remove SR8000 vpp SR11000
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43a1ea8
implement interface to vdw_grimme lib (d2/d3)
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f23e4dd

Commits on Mar 7, 2023

Adding Regtest results up to commit f23e4dd0745f7145300200ce4d26251dd769d863
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aad7fd6
implement interface to scratch_library
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4ac8b64
rewritten batch fft:
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0d264d9
implement interface to ELPA library, usage inside of crotwf
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d648feb
update scratch_library to use int_8 instead of int_4
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a935d12
overlapping [on,off]
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186d05b
Update timer.mod.F90
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cee3eb0
quick and dirty fix for uspp atoms wavefunction initialization
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fe3df4a
bugfixes for benchmark runs,

Tobias Kloeffel
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5503b71
Should do the trick for WFN extrapolation with uspp.
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fcfd4b7
compile also without openmp
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38d7567
autotuning forgotten commit

Tobias Kloeffel
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7492807
autotuning forgotten commit1

Tobias Kloeffel
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7f75b61
tuning with realspacewfnkeep

Tobias Kloeffel
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2383cb4
minor fixes, int8->int conversation, contiguous arrays

Tobias Kloeffel
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3db667c
new file ace_hfx.mod.F90 added, contains variables for ACE+MTS+SCDM runs

Sagarmoy Mandal
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5fd6f1d
changes in dftin_utils.mod.F90 file, read input for SCDM part

Sagarmoy Mandal
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be97ef9
forces_diag_utils.mod.F90 hfx_drivers.mod.F90 hfx_utils.mod.F90 md_driver.mod.F90 files were modified to include the ACE+MTS+SCDM approach

Sagarmoy Mandal
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2a713ba
change in mts_utils.mod.F90 for the input of ACE method

Sagarmoy Mandal
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e440288
change in pw_hfx.mod.F90 for ACE+MTS method

Sagarmoy Mandal
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ca9e514
mm_forces_diag_utils.mod.F90 and mm_mddiag_utils.mod.F90 files modified: QM/MM + ACE+MTS+SCDM

Sagarmoy Mandal
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b50c1b9
WT-MTD: cnst_dyn.mod.F90 meta_colvar_inp_utils.mod.F90 meta_colvar_util_utils.mod.F90 meta_exlagr_methods.mod.F90 meta_exlagr_utils.mod.F90

Sagarmoy Mandal
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caacabc
SOURCES: ace_hfx.mod.F90
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87531a0
merge
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042ea57
compile error

Tobias Kloeffel
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25cdb62
bugfix uspp only

Tobias Kloeffel
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a6c25d1
default: autotuning during calculation, BENCHMARK 0 0 1: during init, detailed timings: BENCHMARK 0 0 0 1

Tobias Kloeffel
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053eba3
port to mpi_f08, mpi i/o still uses old mpi module - MPI IO broken anyway?!

Tobias Kloeffel
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2c41f1e
write out all forces on request (directly in forces_driver, before clearing forces on fixed atoms) FTRAJECTORY_FIX

Tobias Kloeffel
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9bcda9b
Fixes for OpenMPI 3.1.3 (more picky than IntelMPI)

Tobias Kloeffel
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ac3e310
use ASYNCHRONOUS for overlapping com/comp

Tobias Kloeffel
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cb1d314
new scratchlibrary

Tobias Kloeffel
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3357442
remove unused variables, fix data tests

Tobias Kloeffel
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ebfabfe
fix shrinking segments

Tobias Kloeffel
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a7e8760
implement caching of FFTW plans, planning using FFTW_EXHAUSTIVE

Tobias Kloeffel
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69b97f7
deallocate shared memory window

Tobias Kloeffel
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ecd2a3a
1) enable avx512 in SFB and Meggie configure files
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eafb7ed
fix rnlfl spin case

Tobias Kloeffel
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cb8fdd6
fix deallocation of shared_memory window

Tobias Kloeffel
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a0ae2f3
use correct lock/sync/unlock for shared memory window instead of win_fence

Tobias Kloeffel
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f4e3271
quick fix for different number of MPI tasks per node
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b470d63

Commits on Mar 14, 2023

serveral fixes:
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7fc30a0

Commits on Apr 17, 2023

Commits on Apr 27, 2023

A few smal fixes:
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e103c8f

Commits on Aug 18, 2023

Commits on Aug 23, 2023

Fix ierr not initialized properly
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c49ccb5

Commits on Aug 24, 2023

Commits on Aug 25, 2023

newd: private scalars instead of private arrays for partial summation
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065ff29

Commits on Aug 27, 2023

Commits on Sep 1, 2023

missing deallocate return status
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ab20266
newd: methread should always be 1, just to be save and verbose...
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6d2b358

Commits on Sep 16, 2023

even though I don't like this, a single merge commit to include missing
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5a71326

Commits on Oct 7, 2023

missing piece of SINR
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71543ff
Fix in distribution entity
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5363501

Commits on Oct 9, 2023

unify buld_beta and move OpenMP parallel region again inside build_beta
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878f0a5

Commits on Oct 16, 2023

forgotten to remove refernce to build_beta_derivative
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5a936af

Commits on Nov 14, 2023

introduce scratchlibrary in atomwf, ksmat, updwf
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007c8eb

Commits on Nov 23, 2023

Update README.md
g-mathias
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869363e
Merge branch 'lu64bag3-main-patch-79096' into 'main'
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5601c39

Commits on Dec 11, 2023

Commits on Feb 3, 2024

remove hardcoded STOP statements
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915ab07

Commits on Feb 6, 2024

Fix compiler errors reported by Mauro Boero
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901467c

Commits on Feb 15, 2024

change __HAS_FFTW3 to _HAS_FFTW3 controled defined by cpmd_global.h
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54bf3e6

Commits on Mar 1, 2024

Commits on Mar 11, 2024

Make call to csize inside forces dependent on an additional input flag. Most likely we only need to call csize during wave-function optimization, for the moment the call is only disabled inside the…
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3decbc0

Commits on Mar 22, 2024

Commits on Mar 26, 2024

a new version command
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9267234
getversion script
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8a68123
fixed configure.sh and header
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8ceff4a
reverting README
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0757409

Commits on Apr 13, 2024

Commits on Aug 8, 2024

pcgrad_p_utils.mod.F90: wrong allocation size, found by Mauro
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733fbf3
rekine, posupa, velupa, rortv: cast complex to double to avoid some compiler issues with simple double*complex operations
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fae37db
fftuils unpack_x2y_n putz_n cast to real
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16fa681
cast complex to double in kin_energy
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4862529
reshaper.mod.F90: cosmetics
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a9b6820
hfx_utils.mod.F90: cosmetics
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877a05b
rekine_utils.mod.F90: cosmetics
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84dbf5e
cofor_utils.mod.F90: use scalar instead of arrays
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7c33b3c
csize_utils.mod.F90: inline ddot/dotp/gemax, cast c2 ro real
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c55660c
hnlmat_utils.mod.F90, csmat_utils.mod.F90:
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951b67e
eical_utils.mod.F90: add intent(out)
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06727d3
vpsi_utils.mod.F90, fftmain_utils.mod.F90, rhoofr_utils.mod.F90
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5df0589
fftutils_utils.mod.F90:
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4fb48cb
fnonloc_utils.mod.F90:
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newd_utils.mof.F90, rhov_utils.mod.F90
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43b0337
wv30_utils.mod.F90
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f15be04
phfac_utils.mod.F90:
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fac7178
rnlsm_helper_utils.mod.F90:
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de31496
rv30_utils.mod.F90:
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758db7e
rnlsm1_utils.mod.F90:
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2072788
spsi_utils.mod.F90:
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ovlap_utils.mod.F90:
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ca178bb
nlforce_utils.mod.F90:
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ortho_utils.mod.F90:
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utils.mod.F90
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mltfft_utils.mod.F90:
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7dd2a5c
mp_interface.mod.F90
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c32d6f2

Commits on Sep 3, 2024

ODIIS do not compress and decompress previous vectors, comes with slightly increased memory requirements but is much faster
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abdf641

Commits on Sep 11, 2024

fixed compiler warnings for mm_fordr
g-mathias
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b73d671
fixed compiler warings for fftprp and lxc_utils
g-mathias
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8fa1fa6
fixed pointer conversion waring; used only in CUDA routines
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8a3c6c5
fixed redefinition of __COLLAPSE2
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566005b
fixed INTENT(OUT) warnings
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cb91313
fixed warnings from comments
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cf21c31
fixed intent(out) warnings
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bed601e
fixed intent(out) warnings in fft_n routines; TOBI please check
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476c13b

Commits on Sep 12, 2024

Commits on Sep 13, 2024

libgrimme now goes to the lib directory
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c31a262
moved scratchlibrary to modules dir; use option -scr to activate it
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13c2cdb

Commits on Sep 17, 2024

fixed two bugs concerning scratch_lib
g-mathias
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813caea

Commits on May 22, 2025

Commits on May 23, 2025

Commits on Jun 9, 2025

enable verbose ionic force, positions and velocities debugging via input file" VERBOSE FORCE POSITIONS VELOCITIES" instead of enabling it at compile time

kloeffelt
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2ce4a52
clean up some configure files
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cb2f691
fix for -vdw makefile
Tobias Kloeffel
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f7b5f54

Commits on Jun 18, 2025

odiis_utils.mod.F90: further testing indicates gamma=0.0 performs always better than with some modified gamma value, hence removing all gamma related code
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c800ded
scratchmodule_lib: use standard allocate/deallocate for arrays of length 0 or negative
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43b0778

Commits on Aug 1, 2025

adding configure files for IFX and IFORT using OpenMPI
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5155021
avoid zeroing of C0 when extrpolating the WF
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5b0adc4
bugfix in scratchmodule_lib when splitting a segment that is not the last segment, the following segment was lost
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be7b3de
autotuning: print out the current iteration
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9cab5cd
vdw_lib: enable PBE0
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1a0b54c

Commits on Aug 2, 2025

fix for BO MD, WF opt plus cp_groups and nonorthogonal orbitals
Tobias Kloeffel
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2cc635d

Commits on Aug 4, 2025

enable OpenMP offload for USPP: currently working CP-MD, Wavefunction optimization, BO

kloeffel
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Tobias Kloeffel
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91ee0a1
First steps towrads enabling of GPU offload:

kloeffel
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Tobias Kloeffel
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a58b097
enable OpenMP offload for USPP: currently working CP-MD, Wavefunction optimization, BO

kloeffel
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Tobias Kloeffel
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9c25b7b
fix write restartfile, fix for forces_driver cp-md

tobias.kloeffel@intel.com
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Tobias Kloeffel
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881adc3
printing status of autotuing
Tobias Kloeffel
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c7788f2
bring prcp_com on the device

kloeffel
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Tobias Kloeffel
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6fd9faf
fixes for allocations in md_driver

kloeffel
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Tobias Kloeffel
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49b31d0
enable dsyevx on the device in crotwf, utils, lapack_utils

kloeffel
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Tobias Kloeffel
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d60c229

Commits on Aug 19, 2025

enable GPU offload for density ffts and vofrho

kloeffel
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tobias.kloeffel@intel.com
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e873f51