sPuReMD: replace OpenMP critical sections on ext_press with thread-local...
sPuReMD: replace OpenMP critical sections on ext_press with thread-local storage and subsequent reduction (ext_press_local). Other code clean-up.
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- sPuReMD/src/bond_orders.c 28 additions, 31 deletionssPuReMD/src/bond_orders.c
- sPuReMD/src/bond_orders.h 1 addition, 1 deletionsPuReMD/src/bond_orders.h
- sPuReMD/src/bonds.c 5 additions, 5 deletionssPuReMD/src/bonds.c
- sPuReMD/src/charges.c 3 additions, 3 deletionssPuReMD/src/charges.c
- sPuReMD/src/forces.c 7 additions, 6 deletionssPuReMD/src/forces.c
- sPuReMD/src/hydrogen_bonds.c 23 additions, 25 deletionssPuReMD/src/hydrogen_bonds.c
- sPuReMD/src/init_md.c 23 additions, 7 deletionssPuReMD/src/init_md.c
- sPuReMD/src/integrate.c 5 additions, 8 deletionssPuReMD/src/integrate.c
- sPuReMD/src/integrate.h 1 addition, 1 deletionsPuReMD/src/integrate.h
- sPuReMD/src/io_tools.h 1 addition, 1 deletionsPuReMD/src/io_tools.h
- sPuReMD/src/lin_alg.c 82 additions, 82 deletionssPuReMD/src/lin_alg.c
- sPuReMD/src/multi_body.c 4 additions, 4 deletionssPuReMD/src/multi_body.c
- sPuReMD/src/nonbonded.c 31 additions, 33 deletionssPuReMD/src/nonbonded.c
- sPuReMD/src/reax_types.h 11 additions, 7 deletionssPuReMD/src/reax_types.h
- sPuReMD/src/reset_tools.c 16 additions, 4 deletionssPuReMD/src/reset_tools.c
- sPuReMD/src/reset_tools.h 2 additions, 2 deletionssPuReMD/src/reset_tools.h
- sPuReMD/src/spuremd.h 2 additions, 2 deletionssPuReMD/src/spuremd.h
- sPuReMD/src/system_props.c 46 additions, 38 deletionssPuReMD/src/system_props.c
- sPuReMD/src/torsion_angles.c 44 additions, 50 deletionssPuReMD/src/torsion_angles.c
- sPuReMD/src/valence_angles.c 51 additions, 58 deletionssPuReMD/src/valence_angles.c
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