Dear all,
I've done the benchmark of JAC system for parallel pmed (Amber9), the list of timings at the end of out file is as follow, then which time should I use to calculate the number of "ps/Day" ? 52.79, 29.90 or 57? thanks very much!
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5. TIMINGS
--------------------------------------------------------------------------------
| NonSetup CPU Time in Major Routines, Average for All Tasks:
|
| Routine Sec %
| ------------------------------
| DataDistrib 36.37 68.90
| Nonbond 15.67 29.69
| Bond 0.00 0.01
| Angle 0.03 0.05
| Dihedral 0.12 0.23
| Shake 0.15 0.29
| RunMD 0.41 0.78
| Other 0.03 0.05
| ------------------------------
| Total 52.79
| PME Nonbond Pairlist CPU Time, Average for All Tasks:
|
| Routine Sec %
| ---------------------------------
| Set Up Cit 0.20 0.38
| Build List 0.75 1.42
| ---------------------------------
| Total 0.95 1.81
| PME Direct Force CPU Time, Average for All Tasks:
|
| Routine Sec %
| ---------------------------------
| NonBonded Calc 9.98 18.90
| Exclude Masked 0.22 0.41
| Other 1.06 2.01
| ---------------------------------
| Total 11.26 21.33
| PME Reciprocal Force CPU Time, Average for All Tasks:
|
| Routine Sec %
| ---------------------------------
| 1D bspline 0.20 0.38
| Grid Charges 0.36 0.69
| Scalar Sum 0.23 0.43
| Gradient Sum 0.45 0.84
| FFT 2.22 4.21
| ---------------------------------
| Total 3.46 6.56
| PME Load Balancing CPU Time, Average for All Tasks:
|
| Routine Sec %
| ------------------------------------
| Atom Reassign 0.02 0.03
| Image Reassign 0.09 0.18
| FFT Slab Reassign 1.33 2.52
| ------------------------------------
| Total 1.44 2.73
| Master Setup CPU time: 0.59 seconds
| Master NonSetup CPU time: 29.31 seconds
| Master Total CPU time: 29.90 seconds 0.01 hours
| Master Setup wall time: 3 seconds
| Master NonSetup wall time: 54 seconds
| Master Total wall time: 57 seconds 0.02 hours
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Received on Wed May 31 2006 - 00:11:56 PDT
