Experimental gpu bernd2#7

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kloeffel wants to merge 217 commits intoOpenCPMD: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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Commits on Feb 26, 2023

Commits on Feb 27, 2023

Commits on Feb 28, 2023

Commits on Mar 6, 2023

Commits on Mar 7, 2023

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

Tobias Kloeffel
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kloeffelt
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Should do the trick for WFN extrapolation with uspp.
kloeffelt
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compile also without openmp
kloeffelt
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autotuning forgotten commit

Tobias Kloeffel
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kloeffelt
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autotuning forgotten commit1

Tobias Kloeffel
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tuning with realspacewfnkeep

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

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

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

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

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

Sagarmoy Mandal
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kloeffelt
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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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kloeffelt
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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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kloeffelt
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SOURCES: ace_hfx.mod.F90
kloeffelt
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merge
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compile error

Tobias Kloeffel
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bugfix uspp only

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

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

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

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

Tobias Kloeffel
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use ASYNCHRONOUS for overlapping com/comp

Tobias Kloeffel
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new scratchlibrary

Tobias Kloeffel
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remove unused variables, fix data tests

Tobias Kloeffel
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fix shrinking segments

Tobias Kloeffel
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implement caching of FFTW plans, planning using FFTW_EXHAUSTIVE

Tobias Kloeffel
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deallocate shared memory window

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

Tobias Kloeffel
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fix deallocation of shared_memory window

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

Tobias Kloeffel
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kloeffelt
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quick fix for different number of MPI tasks per node
kloeffelt
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Commits on Mar 14, 2023

serveral fixes:
kloeffelt
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Commits on Apr 17, 2023

Commits on Apr 27, 2023

A few smal fixes:
kloeffelt
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Commits on Aug 18, 2023

Commits on Aug 23, 2023

Fix ierr not initialized properly
kloeffelt
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Commits on Aug 24, 2023

Commits on Aug 25, 2023

newd: private scalars instead of private arrays for partial summation
kloeffelt
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Commits on Sep 1, 2023

Commits on Sep 16, 2023

even though I don't like this, a single merge commit to include missing
kloeffelt
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Commits on Oct 7, 2023

Commits on Oct 9, 2023

unify buld_beta and move OpenMP parallel region again inside build_beta
kloeffelt
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Commits on Oct 16, 2023

forgotten to remove refernce to build_beta_derivative
kloeffelt
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Commits on Nov 14, 2023

introduce scratchlibrary in atomwf, ksmat, updwf
kloeffelt
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Commits on Nov 23, 2023

Commits on Dec 11, 2023

Commits on Feb 3, 2024

remove hardcoded STOP statements
kloeffelt
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Commits on Feb 6, 2024

Fix compiler errors reported by Mauro Boero
kloeffelt
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Commits on Feb 15, 2024

change __HAS_FFTW3 to _HAS_FFTW3 controled defined by cpmd_global.h
kloeffelt
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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…
kloeffelt
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Commits on Mar 22, 2024

Commits on Mar 26, 2024

Commits on Aug 8, 2024

Commits on Sep 3, 2024

ODIIS do not compress and decompress previous vectors, comes with slightly increased memory requirements but is much faster
kloeffelt
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Commits on Sep 12, 2024

Commits on Sep 13, 2024

Commits on Sep 17, 2024

fixed two bugs concerning scratch_lib
g-mathias
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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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Tobias Kloeffel
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clean up some configure files
kloeffelt
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fix for -vdw makefile
Tobias Kloeffel
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Commits on Jun 18, 2025

Commits on Aug 1, 2025

adding configure files for IFX and IFORT using OpenMPI
Tobias Kloeffel
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avoid zeroing of C0 when extrpolating the WF
Tobias Kloeffel
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bugfix in scratchmodule_lib when splitting a segment that is not the last segment, the following segment was lost
Tobias Kloeffel
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autotuning: print out the current iteration
Tobias Kloeffel
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vdw_lib: enable PBE0
Tobias Kloeffel
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Commits on Aug 2, 2025

fix for BO MD, WF opt plus cp_groups and nonorthogonal orbitals
Tobias Kloeffel
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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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First steps towrads enabling of GPU offload:

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

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

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

kloeffel
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Tobias Kloeffel
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fixes for allocations in md_driver

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

kloeffel
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Tobias Kloeffel
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Commits on Aug 19, 2025

enable GPU offload for density ffts and vofrho

kloeffel
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tobias.kloeffel@intel.com
committed