Timing in seconds for MbCO + 3830 water molecules (14026 atoms), 1000 steps 12-14 A shift on HP/735 stack using FDDI.

Nodes             1          2         4          8
   		      		 	   
E ext         9278.0     4550.4    2253.2     1124.8        
E int          103.9       72.7      51.8       38.9          
Wait             0.0       49.3      29.9       21.8          
Comm             0.1       89.3     179.8      389.1         
List          1081.4      552.5     279.7      140.7         
Integ           83.7       40.8      18.7       10.0          
Total        10546.5     5354.9    2813.2     1725.1
Total(hours)     2.93       1.49      0.78       0.48
Eff            100.0%      98.5%     93.7%      76.4%         
Speedup          1.0        2.0       3.7        6.1           


E ext :  External energy terms (electrostatics + Lenard-Jones)
E int :  Internal energy terms (bond, angle, dihedral)
Wait  :  Load unbalance
Comm  :  Communication time (Vector Distr. Global {Sum,Brdcst})
List  :  Nonbond list generation time
Integ :  Time needed to integrate equations of motion
Total :  Total elapsed time
Eff   :  Efficiency = speedup divided by number of nodes
Speedup: Time for N nodes divided by time for one node.

Other HP workstations:

                1 node          2 nodes
----------------------------------------
HP/715-75        5.32 h          2.50 h
HP/712-60        7.94 h

Comments

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