mirror of https://github.com/QMCPACK/qmcpack.git
33 lines
1.5 KiB
Plaintext
33 lines
1.5 KiB
Plaintext
DMC energy and its errorbar
|
|
$energy.pl ref.s001.dmc.dat 200
|
|
LocalEnergy = -137.8160 +/- 0.0014
|
|
Variance = 4.5075 +/- 0.0075
|
|
Weight = 8186 +/- 17
|
|
NumOfWalkers = 8186 +/- 18
|
|
AvgSentWalkers = 0.4944 +/- 0.0010
|
|
TrialEnergy = -137.8135 +/- 0.0027
|
|
DiffEff = 0.9727620 +/- 0.0000096
|
|
LivingFraction = 0.986475 +/- 0.000030
|
|
|
|
|
|
Time to solution: total run time
|
|
$grep Execution qmc.log
|
|
QMC Execution time = 2.660097616 secs
|
|
QMC Execution time = 227.7226118 secs
|
|
Total Execution time = 230.3890546 secs
|
|
|
|
Efficiency:
|
|
$energy.pl ref.s001.scalar.dat 20
|
|
LocalEnergy = -137.8161 +/- 0.0018
|
|
Variance = 4.51 +/- 0.49
|
|
LocalPotential = -246.917 +/- 0.017
|
|
Kinetic = 109.101 +/- 0.017
|
|
ElecElec = 25.473 +/- 0.011
|
|
IonIon = -65.01026530 +/- 0.00000000
|
|
LocalECP = -208.244 +/- 0.024
|
|
NonLocalECP = 0.8649 +/- 0.0064
|
|
BlockWeight = 81858 +/- 57
|
|
BlockCPU = 1.1343 +/- 0.0030
|
|
AcceptRatio = 0.9844499 +/- 0.0000049
|
|
Efficiency = 72165.135 +/- 0.000
|