mirror of https://github.com/QMCPACK/qmcpack.git
32 lines
1.5 KiB
Plaintext
32 lines
1.5 KiB
Plaintext
DMC energy and its errorbar
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$energy.pl ref.s001.dmc.dat 200
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LocalEnergy = -364.9639 +/- 0.0037
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Variance = 12.815 +/- 0.030
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Weight = 8283 +/- 69
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NumOfWalkers = 8284 +/- 71
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AvgSentWalkers = 0.6879 +/- 0.0034
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TrialEnergy = -364.9700 +/- 0.0081
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DiffEff = 0.9847526 +/- 0.0000082
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LivingFraction = 0.976119 +/- 0.000091
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Time to solution: total run time
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$grep Execution qmc.log
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QMC Execution time = 29.9111144 secs
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QMC Execution time = 1384.828119 secs
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Total Execution time = 1414.746302 secs
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Efficiency:
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$energy.pl ref.s001.scalar.dat 20
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LocalEnergy = -364.9626 +/- 0.0035
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Variance = 12.8 +/- 2.6
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LocalPotential = -640.943 +/- 0.094
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Kinetic = 275.980 +/- 0.093
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ElecElec = -11.878 +/- 0.048
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IonIon = -270.8254360 +/- 0.0000023
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LocalECP = -399.43 +/- 0.13
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NonLocalECP = 41.190 +/- 0.027
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BlockWeight = 82831 +/- 261
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BlockCPU = 27.27 +/- 0.21
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AcceptRatio = 0.9911466 +/- 0.0000037
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Efficiency = 3037.447 +/- 0.000
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