Closed aannabe closed 4 years ago
prckent
commented
4 years ago Ugh. Can you use the SoA version for your work or is there something in the AoS version that you need that has not been ported over? SoA is the default now and AoS will be deleted soon.
aannabe
commented
4 years ago I need some observables that are not implemented in SoA yet.
prckent
commented
4 years ago Please tell us which ones. We are serious about deleting the AoS code.
aannabe
commented
4 years ago S(k) and n(k) (momentum distribution). This issue could be closed if there are no further intentions developing AoS code.
prckent
commented
4 years ago @aannabe I noticed that your SoA VMC runs also show very different acceptance ratios than the reference. If you have time, please can you check independent runs with different time steps etc. and double check that no files have been mixed, that equilibration is long enough etc.
aannabe
commented
4 years ago @prckent Running independently using the same input except for time-step:
time-step=2.0
gs_noj series 0
LocalEnergy = -7.17399 +/- 0.00022 1.1
Variance = 0.8350 +/- 0.0035 1.0
Kinetic = 4.14701 +/- 0.00029 1.0
LocalPotential = -11.32100 +/- 0.00034 1.0
AcceptRatio = 0.455112 +/- 0.000020 1.0
time-step=1.0
gs_noj series 0
LocalEnergy = -7.18138 +/- 0.00020 1.0
Variance = 0.8348 +/- 0.0036 1.0
Kinetic = 4.14707 +/- 0.00025 1.0
LocalPotential = -11.32845 +/- 0.00032 1.0
AcceptRatio = 0.693152 +/- 0.000017 1.0
ye-luo
commented
4 years ago @aannabe could you add ElecElec term of all the above? My quick check shows this term contributes all the difference.
aannabe
commented
4 years ago Indeed that seems to be the source of difference
gs_noj series 0
LocalEnergy = -7.17459 +/- 0.00024 1.0
Variance = 0.8321 +/- 0.0046 1.5
Kinetic = 4.14627 +/- 0.00036 1.2
LocalPotential = -11.32086 +/- 0.00056 1.8
ElecElec = -1.68875 +/- 0.00027 1.2
LocalECP = -2.59681 +/- 0.00062 1.0
NonLocalECP = 1.37967 +/- 0.00064 1.2
IonIon = -8.41 +/- 0.00 1.0
LocalEnergy_sq = 52.3068 +/- 0.0043 1.0
KEcorr = 0.00 +/- 0.00 1.0
BlockWeight = 102400.00 +/- 0.00 1.0
BlockCPU = 2.13812 +/- 0.00014 6.6
AcceptRatio = 0.455069 +/- 0.000021 1.0
Efficiency = 1793.78 +/- 0.00 1.0
TotalTime = 339.96 +/- 0.00 1.0
TotalSamples = 16281600 +/- 0 1.0
gs_noj series 1
LocalEnergy = -7.18125 +/- 0.00029 1.0
Variance = 0.8291 +/- 0.0050 1.0
Kinetic = 4.14707 +/- 0.00033 1.0
LocalPotential = -11.32832 +/- 0.00045 1.0
ElecElec = -1.69526 +/- 0.00030 1.0
LocalECP = -2.59770 +/- 0.00099 1.9
NonLocalECP = 1.3796 +/- 0.0010 2.2
IonIon = -8.41 +/- 0.00 1.0
LocalEnergy_sq = 52.3994 +/- 0.0048 1.0
KEcorr = 0.00 +/- 0.00 1.0
BlockWeight = 102400.00 +/- 0.00 1.0
BlockCPU = 2.375351 +/- 0.000078 1.1
AcceptRatio = 0.693160 +/- 0.000022 1.0
Efficiency = 1647.88 +/- 0.00 1.0
TotalTime = 261.29 +/- 0.00 1.0
TotalSamples = 11264000 +/- 0 1.0
gs_noj series 6
LocalEnergy = -7.18168 +/- 0.00037 1.2
Variance = 0.8422 +/- 0.0093 1.0
Kinetic = 4.14671 +/- 0.00048 1.5
LocalPotential = -11.32839 +/- 0.00064 1.8
ElecElec = -1.69560 +/- 0.00039 1.0
LocalECP = -2.59780 +/- 0.00099 1.3
NonLocalECP = 1.37998 +/- 0.00068 1.1
IonIon = -8.41 +/- 0.00 1.0
LocalEnergy_sq = 52.4187 +/- 0.0085 1.0
BlockWeight = 102400.00 +/- 0.00 1.0
BlockCPU = 1.827966 +/- 0.000078 1.4
AcceptRatio = 0.330954 +/- 0.000031 1.1
Efficiency = 1477.16 +/- 0.00 1.0
TotalTime = 177.31 +/- 0.00 1.0
TotalSamples = 9932800 +/- 0 1.0
gs_noj series 7
LocalEnergy = -7.18184 +/- 0.00032 1.0
Variance = 0.857 +/- 0.024 1.1
Kinetic = 4.14675 +/- 0.00043 1.0
LocalPotential = -11.32859 +/- 0.00053 1.0
ElecElec = -1.69609 +/- 0.00035 1.0
LocalECP = -2.59714 +/- 0.00077 1.3
NonLocalECP = 1.37961 +/- 0.00074 1.1
IonIon = -8.41 +/- 0.00 1.0
LocalEnergy_sq = 52.436 +/- 0.022 1.0
BlockWeight = 102400.00 +/- 0.00 1.0
BlockCPU = 1.936187 +/- 0.000059 1.0
AcceptRatio = 0.462017 +/- 0.000025 1.0
Efficiency = 1883.77 +/- 0.00 1.0
TotalTime = 187.81 +/- 0.00 1.0
TotalSamples = 9932800 +/- 0 1.0
gs_noj series 10
LocalEnergy = -7.18133 +/- 0.00025 1.0
Variance = 0.8270 +/- 0.0033 1.0
Kinetic = 4.14643 +/- 0.00032 1.0
LocalPotential = -11.32776 +/- 0.00040 1.0
ElecElec = -1.69540 +/- 0.00026 1.0
LocalECP = -2.59762 +/- 0.00065 1.2
NonLocalECP = 1.38023 +/- 0.00061 1.2
IonIon = -8.41 +/- 0.00 1.0
LocalEnergy_sq = 52.3985 +/- 0.0034 1.1
BlockWeight = 102400.00 +/- 0.00 1.0
BlockCPU = 2.212279 +/- 0.000058 1.2
AcceptRatio = 0.455099 +/- 0.000021 1.0
Efficiency = 1770.45 +/- 0.00 1.0
TotalTime = 325.20 +/- 0.00 1.0
TotalSamples = 15052800 +/- 0 1.0
gs_noj series 11
LocalEnergy = -7.18166 +/- 0.00025 1.0
Variance = 0.886 +/- 0.030 1.0
Kinetic = 4.14720 +/- 0.00027 1.0
LocalPotential = -11.32886 +/- 0.00036 1.1
ElecElec = -1.69567 +/- 0.00027 1.0
LocalECP = -2.59799 +/- 0.00053 1.0
NonLocalECP = 1.37977 +/- 0.00047 1.0
IonIon = -8.41 +/- 0.00 1.0
LocalEnergy_sq = 52.462 +/- 0.029 1.0
BlockWeight = 102400.00 +/- 0.00 1.0
BlockCPU = 2.428681 +/- 0.000062 1.3
AcceptRatio = 0.693153 +/- 0.000019 1.2
Efficiency = 1580.44 +/- 0.00 1.0
TotalTime = 357.02 +/- 0.00 1.0
TotalSamples = 15052800 +/- 0 1.0
Si primitive cell in the diamond structure was evaluated without Jastrow using VMC at k=(0,0,0). 3.8.0 AoS VMC energy (most likely due to LocalPotential part) shows dependence on time-step!
Note that kinetic energies are consistent, so this likely due to a bug in the evaluation of potential energy. Switching to SoA 3.8.0 gives:
AoS 3.6.0: