PG-PuReMD: fix charge extrapolation. Improve memory management of local...
PG-PuReMD: fix charge extrapolation. Improve memory management of local portion of charge matrix and reset linear system size for each time step.
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- PG-PuReMD/src/allocate.c 16 additions, 11 deletionsPG-PuReMD/src/allocate.c
- PG-PuReMD/src/allocate.h 1 addition, 1 deletionPG-PuReMD/src/allocate.h
- PG-PuReMD/src/charges.c 74 additions, 47 deletionsPG-PuReMD/src/charges.c
- PG-PuReMD/src/forces.c 16 additions, 4 deletionsPG-PuReMD/src/forces.c
- PG-PuReMD/src/init_md.c 9 additions, 9 deletionsPG-PuReMD/src/init_md.c
- PG-PuReMD/src/io_tools.c 12 additions, 12 deletionsPG-PuReMD/src/io_tools.c
- PG-PuReMD/src/lin_alg.c 19 additions, 7 deletionsPG-PuReMD/src/lin_alg.c
- PG-PuReMD/src/nonbonded.c 4 additions, 3 deletionsPG-PuReMD/src/nonbonded.c
- PG-PuReMD/src/reax_types.h 7 additions, 5 deletionsPG-PuReMD/src/reax_types.h
- PG-PuReMD/src/reset_tools.c 5 additions, 0 deletionsPG-PuReMD/src/reset_tools.c
- PG-PuReMD/src/torsion_angles.c 15 additions, 34 deletionsPG-PuReMD/src/torsion_angles.c
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