MPI-Not-GPU version now functional, updated test harness
The MPI-Not-GPU version is able to run through all benchmarks with decent agreement with the other versions now. The test harness has been modified to allow testing between the three functional versions. Also added a README file in the test_harness directory about how to use the harness. Finally, I have saved one copy of the output from the previous test run to sim_output_082516.txt, for future comparison.
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- PG-PuReMD/src/allocate.c 8 additions, 2 deletionsPG-PuReMD/src/allocate.c
- PG-PuReMD/src/bond_orders.c 6 additions, 4 deletionsPG-PuReMD/src/bond_orders.c
- PG-PuReMD/src/bonds.c 1 addition, 5 deletionsPG-PuReMD/src/bonds.c
- PG-PuReMD/src/cuda_copy.cu 2 additions, 0 deletionsPG-PuReMD/src/cuda_copy.cu
- PG-PuReMD/src/forces.c 640 additions, 15 deletionsPG-PuReMD/src/forces.c
- PG-PuReMD/src/hydrogen_bonds.c 199 additions, 0 deletionsPG-PuReMD/src/hydrogen_bonds.c
- PG-PuReMD/src/init_md.c 44 additions, 7 deletionsPG-PuReMD/src/init_md.c
- PG-PuReMD/src/list.c 13 additions, 1 deletionPG-PuReMD/src/list.c
- PG-PuReMD/src/list.h 1 addition, 1 deletionPG-PuReMD/src/list.h
- PG-PuReMD/src/nonbonded.c 19 additions, 0 deletionsPG-PuReMD/src/nonbonded.c
- PG-PuReMD/src/parallelreax.c 29 additions, 3 deletionsPG-PuReMD/src/parallelreax.c
- PG-PuReMD/src/reax_types.h 60 additions, 11 deletionsPG-PuReMD/src/reax_types.h
- PG-PuReMD/src/reset_tools.c 9 additions, 2 deletionsPG-PuReMD/src/reset_tools.c
- PG-PuReMD/src/tool_box.c 4 additions, 1 deletionPG-PuReMD/src/tool_box.c
- PG-PuReMD/src/torsion_angles.c 589 additions, 1 deletionPG-PuReMD/src/torsion_angles.c
- PG-PuReMD/src/valence_angles.c 37 additions, 41 deletionsPG-PuReMD/src/valence_angles.c
- PuReMD/src/forces.c 27 additions, 0 deletionsPuReMD/src/forces.c
- PuReMD/src/parallelreax.c 2 additions, 0 deletionsPuReMD/src/parallelreax.c
- test_harness/README 19 additions, 7 deletionstest_harness/README
- test_harness/bilayer_340800_mpi_not_gpu_control 44 additions, 0 deletionstest_harness/bilayer_340800_mpi_not_gpu_control
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