List of Tables

1. Timing comparison of different runs with Bak on XT4, XE6 and optimised link_cell_pairs on XE6
2. Variation rate of different runs of optimised link_cell_pairs on XE6 with Bak on XT4 and XE6
3. Timing comparison of different runs with Bak on XT4, XE6 and optimised ewald_spme_forces on XE6
4. Variation rate of different runs of optimised ewald_spme_forces on XE6 with Bak on XT4 and XE6
5. Timing comparison of different runs with Bak on XT4, XE6 and optimised constraints_shake_vv on XE6
6. Variation rate of different runs of no frozen atoms optimised constraints_shake_vv on XE6 with Bak on XT4 and XE6
7. Variation rate of different runs of generic optimised constraints_shake_vv on XE6 with Bak on XT4 and XE6
8. Timing comparison of different runs with Bak on XT4, XE6 and optimised vdw_forces on XE6
9. Variation rate of different runs of optimised vdw_forces on XE6 with Bak on XT4 and XE6
10. Timing comparison of different runs with Bak on XT4, XE6 and best combination for non frozen atom cases on XE6
11. Variation rate of different runs of best combination for no frozen atom cases on XE6 with Bak on XT4 and XE6
12. Timing comparison of different runs with Bak on XT4, XE6 and best combination for generic cases on XE6
13. Variation rate of different runs of best combination for generic cases on XE6 with Bak on XT4 and XE6