Timing in seconds for MbCO + 3830 water molecules (14026 atoms), 1000 steps 12-14 A shift on CM-5. These numbers were obtained with the apf77 compiler and the standard CMMD 3.0 library.

Computer  nodes  CPU time [hours]       Memory      Speedup
                 Tot.   force  comm.   [Mb/node]   act./theo.
-------------------------------------------------------------
CM-5        4    6.10    89%   0.6%     23.7          1/1
CM-5       32    0.90    83%     7%     15.8        6.8/8 
CM-5       64    0.63    81%    10%     15.3        9.7/16
CM-5      128    0.42    75%    16%     15.0       14.5/32
CM-5      256    0.30    64%    24%     15.0       20.3/64

              NOTE: The following are OLD data

Timing in seconds for MbCO + 3830 water molecules (14026 atoms), 1000 steps 12-14 A shift on CM-5. OLD DATA with old libraries and stuff.

Nodes             4         16        32         64      256
   		      		 	   
E ext        37484.9     9876.8    4892.6     2522.0    879.4
E int          409.2      128.7     136.6      115.5     99.0 
Wait           320.8      468.0     339.0      192.0     73.3 
Comm           222.3      420.2     474.2      485.9    571.7
List          2622.9      626.3     318.2      167.5     55.7
Integ           91.7       23.0      12.4        8.0      5.8 
Total        41151.8     11597.0   6172.9     3490.8   1684.9
Total(hours)    11.43       3.22      1.71       0.97     0.47
Eff             97.5%      87.5%     82.5%      71.8%    37.5%
Speedup          3.9       14.0      26.0       47.0     96.0  


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