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fixed build failure caused by openmpi

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Automatic submission by obs-autosubmit

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Split 13.2 from Factory

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 (forwarded request 221740 from cjunghans)

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Split 13.1 from Factory

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- Update to 4.6.1
  Bugfix release
  - increased shared object major version to 8, #1147
  - updates to HTML manual, install guide, PDF manual, shell completions
    copious minor bug fixes
  - various build system upgrades and fixes #1143
  - new and enhanced error messages
  - fixes for AdResS bugs (neighbour list construction, flop accounting,
    multiple tf tables)
  - fixed PME timing counter issues #1125
  - fixed PME load balance reporting
  - fixed forcerec to work with tools like genion and g_disre #1136
  - various GPU performance enhancements
  - fixed sd integrator with OpenMP threading #1138
  - various minor fixes for interacting with CUDA for GPUs
  - fixes for g_tune_pme to cope with new mdrun behaviour and changed
    command-line options (for both g_tune_pme and mdrun)
  - more checks for system support for setting thread affinities
  - removed inter-flag dependency in g_order
  - fixed issues with free-energy pertubation soft-core and cut-offs #1146
  - fixed issues with md-vv + nose-hoover + (nstcalcenergy > nsttcouple)
    #1129
  - incorporated new changes from release 4.5.x branch
  - prevented building with icc 11.1 and SSE4.1 because of known problems
    #1126
  - adding warning about not building with icc version < 12 #1126
  - fixed bug sorting atoms with GPUs introduced since 4.6 #1153
  - fixed issues with automated download of regression tests #1150
  - fixed bug with DD cut-off check and PME dynamic load balancing #1169 (forwarded request 157461 from kwk)

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- Update to 4.6
  New features
  - New Verlet non-bonded scheme which, by default, uses exact cut-off's
    and a buffered pair-list.
  - Multi-level hybrid parallelization (MPI + OpenMP + CUDA):
    full OpenMP multithreading with the Verlet scheme;
  - OpenMP mulitthreading for PME-only nodes with the group scheme;
    native GPU acceleration using CUDA (supporte NVIDIA hardware).
  - New x86 SIMD non-bonded kernels for the usual cut-off scheme, called
    group scheme and the new verlet scheme, use x86 SIMD intrinsics (no
    more assembly code):
    SSE2
    SSE4.1
    AVX-128-FMA (for AMD Bulldozer/Piledriver)
    AVX-256 (for Intel Sandy/Ivy Bridge)
  - Automated OpenMP thread count choice to use all available cores.
  - Automated CPU affinity setting: locking processes or threads to cores.
  - Automated PP-PME (task) load-balancing: balancing non-bonded force and
    PME mesh workload when the two are executed on different
    compute-resources (i.e CPU and GPU or different CPUs). This enables
    GPU-CPU and PP-PME process load balancing by shifting work from the
    mesh to the non-bonded calculation.
  - PPPM/P3M with analytical derivative at the same cost and with the same
    features as PME.
  - New, advanced free energy sampling techniques.
  - AdResS adaptive resolution simulation support.
  - Enforced rotation ("rotational pulling")
  - Build configuration now uses CMake, configure+autoconf/make no longer
    supported. (The CMake build system features with a lot of automation
    and cleverness under the hood and we know that the it might not always (forwarded request 150931 from kwk)

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Split 12.3 from Factory

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Automatic submission by obs-autosubmit

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