Timing in seconds for MbCO + 3830 water molecules (14026 atoms), 1000 steps 12-14 A shift on Convex SPP-1000

Nodes             1          2         4          8     16
   		      		 	   
E ext         7884.3     3895.1    1960.1      996.5   547.7  
E int           95.3       67.8      49.5       41.3    36.3       
Wait             0.0       31.4      30.0       67.3    10.4  
Comm             0.2       65.4     101.2      160.7   150.0      
List           914.4      467.7     237.0      122.0    57.6      
Integ           97.3       42.2      19.1       13.1     7.2     
Total         8991.6     4569.6    2397.0     1400.8   809.2
Total(hours)     2.50       1.27      0.67       0.39    0.22
Eff            100.0%      98.4%     93.8%      80.2%   69.4% 
Speedup          1.0        2.0       3.8        6.4    11.1  


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.

Comments

See Convex WWW pages for more details

Note

This is Charmm24 (Developmental Version 24f0 - October 29, 1994) so single node time is lower than in the case of HP-735 where timing is for Charmm23.