Results for no frozen atoms case

Here are presented the results obtained by using the modified routines for the non-frozen atoms case. A speed up can be observed for each number of cores.

Table: Timing comparison of different runs with Bak on XT4, XE6 and best combination for non frozen atom cases on XE6

Nb. Procs	Bak XT4	Bak XE6	Best Comb.
16	199.154	218.722	214.343
32	106.790	98.113	94.078
64	63.129	57.494	52.895
128	42.036	39.360	33.877
256	27.471	29.492	25.176
512	22.137	25.951	19.291

One can observe that the speedup is greater with the number of processes. On average, the best combination for no frozen atom cases is faster than the Bak version on XT4, and faster than the one on XE6. For 512 processes, the best combination version reaches a peak of speedup compare to XE6.

Table: Variation rate of different runs of best combination for no frozen atom cases on XE6 with Bak on XT4 and XE6

<#1253#>	Best combination
		Bak XT4	Bak XE6
16	+7.63	-2.00
32	-11.90	-4.11
64	-16.21	-8.00
128	-19.41	-13.93
256	-8.35	-14.63
512	-12.86	-25.66
Average	-10.18	-11.39