Zori function verification
From Zori Wiki
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This is a temporary page for developping tools for verification of the integrity of Zori and developping tools for benchmarking
With each major revision basic zori functionality must be checked:
- Creation of walkers
- MOGrid Accuracy and Timing for VMC and DMC calculations
- VMC algorithms
- DMC algorithms
- Optimization routines
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version 1.2Beta A00
LANGEVIN SINGLE VMC gives wrong energies C6H14 and C8H18 M(RT)^2 seems ok but not fully tested.
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Currently working on
DD: MO GRID verification
VMC_UNR (passed)
DD: VMC verification (t=0.01 3.5K walkers)
Alg Time BlkSize Npoint Autocorr Mean Variance Std.Dev. Error(H)(kcal) Head Node:----------------------------------------------------------------------- LAN 21083.17 100 10 -2.0e-02 -76.9134954163 2.03e-04 1.4e-02 4.5e-03 2.8e+00 NORMAL NODES:-------------------------------------------------------------------- LAN 20969.88 100 10 -2.0e-02 -76.9134954163 2.03e-04 1.4e-02 4.5e-03 2.8e+00 LS1 77070.98 100 10 -2.0e-02 -76.8423335891 1.88e-04 1.4e-02 4.3e-03 2.7e+00 LS1m 64848.98 100 10 -2.0e-02 -76.8423335891 1.88e-04 1.4e-02 4.3e-03 2.7e+00 LS4m 16724.77 100 10 1.8e-02 -76.8367628067 7.50e-04 2.7e-02 8.7e-03 5.4e+00 MRT 20675.83 100 10 -1.3e-01 -76.8934877392 3.31e-04 1.8e-02 5.7e-03 3.6e+00 UNR 21142.46 100 10 -6.2e-02 -76.9278744756 3.32e-04 1.8e-02 5.8e-03 3.6e+00 UNRm 16859.73 100 10 -6.2e-02 -76.9278744756 3.32e-04 1.8e-02 5.8e-03 3.6e+00 URS 78321.50 100 10 -8.3e-03 -76.9309641012 1.01e-04 1.0e-02 3.2e-03 2.0e+00 UNC UCS REY 20869.45 100 10 -1.4e-02 -76.9199764891 5.43e-04 2.3e-02 7.4e-03 4.6e+00 REYS 77606.07 100 10 -3.0e-02 -76.9411780030 3.06e-04 1.8e-02 5.5e-03 3.5e+00 EXACT --------------------------- -76.943386 ------------------------------------
C6D MRT 16K -37.6871 2.0e-03 -37.6876953663
C5D MRT 16K -37.6876657844
-37.68730837
DD: VMC verification (check against other codes)
QMAGIC QMCBeaver QMCMOL QWALK ZORI
DD: VMC/DMC verification check if multiprocessor runs give same result as single processor runs
Block Npoint Autocorr Mean Variance Std.Dev. ErrorBar(H) (kcal/mol) (eV)
1 Proc 500 7 -4.8e-02 -37.7758737342 1.66e-05 4.1e-03 1.5e-03 9.7e-01 4.2e-02 ReyS Sc=T
4 Proc 500 7 5.1e-03 -37.7782568508 4.10e-05 6.4e-03 2.4e-03 1.5e+00 6.6e-02 ReyS Sc=T
DD: DMC verification
