Home Documentation Using R.I.N.G.S. The outputting system of the R.I.N.G.S. code - The 'Walltime' output file for calculation times

The outputting system of the R.I.N.G.S. code - The 'Walltime' output file for calculation times

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Article Index
The outputting system of the R.I.N.G.S. code
The R.I.N.G.S. code global output file
The 'Walltime' output file for calculation times
The new 'gr' directory
The new 'sq' directory
The new 'sk' directory
The new 'msd' directory
The new 'bonds' directory
The new 'angles' directory
The new 'rstat' directory
The new 'voids' directory
The new 'dx' directory
All Pages

The "Walltime" output file for calculation times:

This file provides information on the calculation times, the CPU time information is also displayed in the terminal at the end of the run.

In the case of our example (all calculations activated) it is clear that the CPU times of ring statistics represent the most important part of the information contains in this file.
Furthermore it is possible to introduce one of the notation used in the R.I.N.G.S. code to output the information regarding the ring statistics.
Thus several ring statistics algorithm are used each of them being associated to a number:

  • 0 => All closed paths (no rules)
  • 1 => King's shortest path rings without homopolar bonds
  • 2 => Guttman's shortest path rings without homopolar bonds
  • 3 => King's shortest path rings with homopolar bonds
  • 4 => Guttman's shortest path rings with homopolar bonds
  • 5 => Primitive rings
  • 6 => Strong rings

This notation (0 -> 6) will be used to order the outputs of the ring statistics in the new "rstat" directory

------------------------------------- WallTime by Subroutine ----------------------------------------

#####################################################################################################
MPI run - Using 2 CPU in //
The given times are obtained by summing the ones from each CPU
#####################################################################################################

Subroutine | Time (s) | %age || Time/CPU (s) | %age/CPU

Total time for the calculation | 138.11 | 100.00 || 69.06 | 50.00

Main | 0.00 | 0.00 || 0.00 | 0.00
Lattice | 0.00 | 0.00 || 0.00 | 0.00
Chemistry | 0.00 | 0.00 || 0.00 | 0.00
g(r) evaluation | 0.96 | 0.69 || 0.48 | 0.35
S(q) from FFT[g(r)] | 0.41 | 0.30 || 0.21 | 0.15
S(q) from Debye equation | 13.29 | 9.62 || 6.65 | 4.81
Bond Properties | 0.18 | 0.13 || 0.09 | 0.06
Distance matrix | 0.01 | 0.01 || 0.00 | 0.00
Angles distribution | 0.12 | 0.09 || 0.06 | 0.04
All Rings | 0.20 | 0.14 || 0.10 | 0.07
Datarings 0 red | 1.89 | 1.37 || 0.95 | 0.69
RP1 0 red | 0.01 | 0.01 || 0.00 | 0.00
RP2 0 red | 0.13 | 0.10 || 0.07 | 0.05
Choose rings BC red 0 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.08 | 0.78 || 0.54 | 0.39
RP3: s(q) origin of n-ring | 2.16 | 1.56 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.16 | 1.57 || 1.08 | 0.78
RP5: s(q) of n-rings 0 red | 3.21 | 2.33 || 1.61 | 1.16
King's S.P. Rings | 0.14 | 0.10 || 0.07 | 0.05
Datarings 1 red | 1.87 | 1.35 || 0.93 | 0.68
RP1 1 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 1 red | 0.13 | 0.10 || 0.07 | 0.05
Choose rings BC red 1 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.39
RP3: s(q) origin of n-ring | 2.16 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.16 | 1.56 || 1.08 | 0.78
RP5: s(q) of n-rings 1 red | 3.10 | 2.25 || 1.55 | 1.12
Datarings 1 irr | 1.85 | 1.34 || 0.93 | 0.67
RP1 1 irr | 0.00 | 0.00 || 0.00 | 0.00
RP2 1 irr | 0.12 | 0.09 || 0.06 | 0.04
Choose rings BC irr 1 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.17 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.15 | 1.56 || 1.08 | 0.78
RP5: s(q) of n-rings 1 irr | 3.19 | 2.31 || 1.60 | 1.16
Guttman's S.P. Rings | 0.12 | 0.09 || 0.06 | 0.04
Datarings 2 red | 1.86 | 1.35 || 0.93 | 0.67
RP1 2 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 2 red | 0.13 | 0.09 || 0.06 | 0.05
Choose rings BC red 2 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.54 | 0.39
RP3: s(q) origin of n-ring | 2.16 | 1.56 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.19 | 1.58 || 1.09 | 0.79
RP5: s(q) of n-rings 2 red | 3.13 | 2.27 || 1.57 | 1.13
Datarings 2 irr | 1.75 | 1.27 || 0.88 | 0.63
RP1 2 irr | 0.01 | 0.00 || 0.00 | 0.00
RP2 2 irr | 0.12 | 0.09 || 0.06 | 0.04
Choose rings BC irr 2 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.19 | 0.86 || 0.60 | 0.43
RP3: s(q) origin of n-ring | 2.19 | 1.58 || 1.09 | 0.79
RP4: s(q) atoms in n-rings | 2.33 | 1.69 || 1.16 | 0.84
RP5: s(q) of n-rings 2 irr | 3.21 | 2.32 || 1.60 | 1.16
King's S.P. Rings + H.B. | 0.15 | 0.11 || 0.07 | 0.05
Datarings 3 red | 1.78 | 1.29 || 0.89 | 0.65
RP1 3 red | 0.01 | 0.01 || 0.01 | 0.00
RP2 3 red | 0.09 | 0.07 || 0.05 | 0.03
Choose rings BC red 3 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.16 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.15 | 1.56 || 1.07 | 0.78
RP5: s(q) of n-rings 3 red | 3.08 | 2.23 || 1.54 | 1.12
Datarings 3 irr | 1.78 | 1.29 || 0.89 | 0.64
RP1 3 irr | 0.00 | 0.00 || 0.00 | 0.00
RP2 3 irr | 0.10 | 0.07 || 0.05 | 0.04
Choose rings BC irr 3 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.17 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.16 | 1.56 || 1.08 | 0.78
RP5: s(q) of n-rings 3 irr | 3.20 | 2.32 || 1.60 | 1.16
Guttman's S.P. Rings + H.B. | 0.12 | 0.09 || 0.06 | 0.04
Datarings 4 red | 1.88 | 1.36 || 0.94 | 0.68
RP1 4 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 4 red | 0.13 | 0.09 || 0.06 | 0.05
Choose rings BC red 4 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.08 | 0.78 || 0.54 | 0.39
RP3: s(q) origin of n-ring | 2.17 | 1.57 || 1.09 | 0.79
RP4: s(q) atoms in n-rings | 2.36 | 1.71 || 1.18 | 0.85
RP5: s(q) of n-rings 4 red | 3.12 | 2.26 || 1.56 | 1.13
Datarings 4 irr | 1.86 | 1.35 || 0.93 | 0.67
RP1 4 irr | 0.02 | 0.02 || 0.01 | 0.01
RP2 4 irr | 0.14 | 0.10 || 0.07 | 0.05
Choose rings BC irr 4 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.10 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.16 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.16 | 1.56 || 1.08 | 0.78
RP5: s(q) of n-rings 4 irr | 3.20 | 2.32 || 1.60 | 1.16
Primitive and Strong Rings | 0.46 | 0.33 || 0.23 | 0.17
Add Boxes | 0.71 | 0.52 || 0.36 | 0.26
Distance matrix | 4.07 | 2.94 || 2.03 | 1.47
Datarings 5 red | 1.81 | 1.31 || 0.90 | 0.65
RP1 5 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 5 red | 0.13 | 0.10 || 0.07 | 0.05
Choose rings BC red 5 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.10 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.16 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.18 | 1.58 || 1.09 | 0.79
RP5: s(q) of n-rings 5 red | 3.11 | 2.25 || 1.56 | 1.13
Datarings 6 red | 1.82 | 1.32 || 0.91 | 0.66
RP1 6 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 6 red | 0.13 | 0.10 || 0.07 | 0.05
Choose rings BC red 6 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.25 | 1.63 || 1.13 | 0.82
RP4: s(q) atoms in n-rings | 2.21 | 1.60 || 1.11 | 0.80
RP5: s(q) of n-rings 6 red | 3.17 | 2.29 || 1.58 | 1.15
Voids distribution | 0.02 | 0.02 || 0.01 | 0.01
Writting OpenDX input | 0.24 | 0.17 || 0.12 | 0.09
Mean Square Displacement | 0.36 | 0.26 || 0.18 | 0.13
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RINGS v1.1 Stopped

Stopped on 13/11/2009 at 01:45:34 MET -05:00 from GMT

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Last Updated on Tuesday, 10 July 2012 03:06  

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