The result of the \spme" and \ewald" performances for
the DL POLY Benchmark 5.
N% eng
0
cou vir
0
cou (kmax1,2,3) Method T(sec.)
1 -7.7799e+03 7.9931e+03 (8,8,8) 0.1 spme 18.4
2 -7.7794e+03 7.9948e+03 (8,8,8) 0.1 ewald 12.3
3 -7.7794e+03 7.9939e+03 (16,16,16) 0.1 spme 18.4
4 -7.7794e+03 7.9948e+03 (16,16,16) 0.1 ewald 21.2
5 -7.7794e+03 7.9939e+03 (48,48,48) 0.1 spme 18.5
6 -7.7794e+03 7.9948e+03 (48,48,48) 0.1 ewald 20.5
7 -7.7794e+03 7.9939e+03 (56,56,56) 0.1 spme 24.2
8 -7.7794e+03 7.9948e+03 (56,56,56) 0.1 ewald 359.6
9 -7.7818e+03 8.0049e+03 (90,90,90) 0.1 spme 26.5
10 -7.7794e+03 7.9948e+03 (90,90,90) 0.1 ewald 1384.2
11 -7.7818e+03 8.0049e+03 (126,126,126) 0.1 spme 51.2
12 -7.7794e+03 7.9948e+03 (126,126,126) 0.1 ewald 3789.7
13 -8.1080e+03 8.1524e+03 (8,8,8) 0.01 spme 18.2
14 -8.0926e+03 8.1346e+03 (8,8,8) 0.01 ewald 12.6
15 -8.0926e+03 8.1346e+03 (16,16,16) 0.01 spme 18.5
16 -7.7794e+03 7.9948e+03 (16,16,16) 0.01 ewald 21.2
17 -8.0926e+03 8.1346e+03 (48,48,48) 0.01 spme 18.9
18 -8.0926e+03 8.1346e+03 (48,48,48) 0.01 ewald 23.7
19 -8.0926e+03 8.1346e+03 (56,56,56) 0.01 spme 28.5
20 -8.0926e+03 8.1346e+03 (56,56,56) 0.01 ewald 346.4
21 -8.0926e+03 8.1346e+03 (90,90,90) 0.01 spme 36.4
22 -8.0926e+03 8.1346e+03 (90,90,90) 0.01 ewald 1379.2
The result of the \spme" and \ewald" performances for
the DL POLY Benchmark 1.
N% eng
0
cou vir
0
cou (kmax1,2,3) Method T(sec.)
1 -4.0528e+08 3.9887e+08 (6,6,6) 0.1 spme 83.9
2 -4.0528e+08 3.9888e+08 (6,6,6) 0.1 ewald 80.1
3 -4.0528e+08 3.9887e+08 (12,12,12) 0.1 spme 84.5
4 -4.0528e+08 3.9888e+08 (12,12,12) 0.1 ewald 134.7
5 -4.0528e+08 3.9887e+08 (24,24,24) 0.1 spme 86.3
6 -4.0528e+08 3.9888e+08 (24,24,24) 0.1 ewald 88.8
7 -4.0528e+08 3.9887e+08 (48,48,48) 0.1 spme 87.1
8 -4.0528e+08 3.9888e+08 (48,48,48) 0.1 ewald 132.5
9 -4.0528e+08 3.9887e+08 (90,90,90) 0.1 spme 125.3
10 -4.0532e+08 3.9908e+08 (90,90,90) 0.1 ewald 358.5
11 -4.0528e+08 3.9887e+08 (140,140,140) 0.1 spme 172.6
12 -4.0528e+08 3.9888e+08 (140,140,140) 0.1 ewald 1074.9
13 -3.9170e+08 3.8915e+08 (6,6,6) 0.01 spme 83.0
14 -3.9170e+08 3.8915e+08 (6,6,6) 0.01 ewald 79.7
15 -3.9170e+08 3.8915e+08 (12,12,12) 0.01 spme 90.4
16 -3.9170e+08 3.8915e+08 (12,12,12) 0.01 ewald 138.5
17 -3.9170e+08 3.8915e+08 (24,24,24) 0.01 spme 85.9
18 -3.9170e+08 3.8915e+08 (24,24,24) 0.01 ewald 90.8
19 -3.9170e+08 3.8915e+08 (48,48,48) 0.01 spme 86.1
20 -3.9170e+08 3.8915e+08 (48,48,48) 0.01 ewald 136.8
21 -3.9170e+08 3.8915e+08 (90,90,90) 0.01 spme 93.1
22 -3.9170e+08 3.8915e+08 (90,90,90) 0.01 ewald 339.2
The result of the \spme" and \ewald" performances for
the DL POLY Benchmark 6.
N% eng
0
cou vir
0
cou (kmax1,2,3) Method T(sec.)
1 -8.0121e+03 8.1333e+03 (4,4,4) 0.01 spme 9.8
2 -7.1464e+03 7.1891e+03 (4,4,4) 0.01 ewald 7.9
3 -7.1464e+03 7.1891e+03 (8,8,8) 0.01 spme 9.9
4 -7.1464e+03 7.1891e+03 (8,8,8) 0.01 ewald 21.1
5 -7.1464e+03 7.1891e+03 (16,16,16) 0.01 spme 10.4
6 -7.1464e+03 7.1891e+03 (16,16,16) 0.01 ewald 19.2
7 -7.1464e+03 7.1891e+03 (48,48,48) 0.01 spme 13.4
8 -7.7794e+03 7.9948e+03 (48,48,48) 0.01 ewald 88.5
9 -7.3794e+03 7.4480e+03 (60,60,60) 0.01 spme 31.5
10 -7.3794e+03 7.4480e+03 (60,60,60) 0.01 ewald 627.8
11 -7.3794e+03 7.4480e+03 (90,90,90) 0.01 spme 46.9
12 -7.3794e+03 7.4480e+03 (90,90,90) 0.01 ewald 2097.9
13 -7.3794e+03 7.4480e+03 (120,120,120) 0.01 spme 87.5
14 -7.3794e+03 7.4480e+03 (120,120,120) 0.01 ewald 4970.9
