From 41c94703879f6ace3539a2de103610c8a79b272c Mon Sep 17 00:00:00 2001 From: Tuomas Koskela Date: Wed, 30 Aug 2023 10:40:17 +0100 Subject: [PATCH 1/3] Add performance tests weve profiled so far --- benchmarks/K222_G200/Conquest_input | 14 + benchmarks/K222_G200/Si.ion | 6001 +++++++++++++++++++ benchmarks/K222_G200/coords.dat | 69 + benchmarks/K222_G200/output_K222_G200_8proc | 205 + benchmarks/matrix_multiply/Conquest_input | 11 + benchmarks/matrix_multiply/Si.ion | 4476 ++++++++++++++ benchmarks/matrix_multiply/coords.dat | 69 + 7 files changed, 10845 insertions(+) create mode 100644 benchmarks/K222_G200/Conquest_input create mode 100644 benchmarks/K222_G200/Si.ion create mode 100644 benchmarks/K222_G200/coords.dat create mode 100644 benchmarks/K222_G200/output_K222_G200_8proc create mode 100644 benchmarks/matrix_multiply/Conquest_input create mode 100644 benchmarks/matrix_multiply/Si.ion create mode 100644 benchmarks/matrix_multiply/coords.dat diff --git a/benchmarks/K222_G200/Conquest_input b/benchmarks/K222_G200/Conquest_input new file mode 100644 index 000000000..a54028468 --- /dev/null +++ b/benchmarks/K222_G200/Conquest_input @@ -0,0 +1,14 @@ +AtomMove.TypeOfRun static +IO.Coordinates coords.dat +IO.Iprint 0 +IO.WriteOutToFile F +General.CheckDFT T +Grid.GridCutoff 200 +Diag.MPMesh T +Diag.MPMeshX 2 +Diag.MPMeshY 2 +Diag.MPMeshZ 2 +General.NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 28.086 Si +%endblock diff --git a/benchmarks/K222_G200/Si.ion b/benchmarks/K222_G200/Si.ion new file mode 100644 index 000000000..1caa7de81 --- /dev/null +++ b/benchmarks/K222_G200/Si.ion @@ -0,0 +1,6001 @@ + + + Git Branch: develop; tag, hash: v1.0.1-pre-29-g2779f383 + Date generated : 2020/07/01 at 15:31 + + + Hamann code version : v3.3.1 + Hamann input file name: Si.in (appended at end of file) + Core radii (bohr) : l=0 1.600 l=1 1.710 l=2 1.900 + 2 valence shells : 3s 3p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +Si basis set with GGA PBE96 functional +n = 3, l = 0, 2 zetas + Radii: 7.12 4.02 +n = 3, l = 1, 2 zetas + Radii: 7.12 4.02 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 7.12 + + + Si pb nrl pcec + + +Si # Element symbol +Si # Label + 14.00 # Atomic number + 4.0000000000 # Valence charge + 28.0900000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 2 6 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 713 0.0100006048242287 7.1204306348508490 + 0.00000000000 0.11968765962 + 0.01000060482 0.11973798391 + 0.02000120965 0.11988895399 + 0.03000181447 0.12014056114 + 0.04000241930 0.12049278966 + 0.05000302412 0.12094561504 + 0.06000362895 0.12149900152 + 0.07000423377 0.12215289898 + 0.08000483859 0.12290723922 + 0.09000544342 0.12376193175 + 0.10000604824 0.12471685901 + 0.11000665307 0.12577187127 + 0.12000725789 0.12692678110 + 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4.54953436858 0.00000000103 + 4.55955536939 0.00000000064 + 4.56957637020 0.00000000029 + 4.57959737101 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Si 14.00 3 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.60000 -0.39736 4 9 6.40000 +1 1.71000 -0.14998 4 9 6.40000 +2 1.90000 0.05000 4 9 6.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.50000 +1 2 2.50000 +2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/K222_G200/coords.dat b/benchmarks/K222_G200/coords.dat new file mode 100644 index 000000000..329bfea1a --- /dev/null +++ b/benchmarks/K222_G200/coords.dat @@ -0,0 +1,69 @@ + 20.525067 0.000000 0.000000 + 0.000000 20.525067 0.000000 + 0.000000 0.000000 20.525067 +64 + 0.00000 0.00000 0.00000 1 T T T + 0.00000 0.25000 0.25000 1 T T T + 0.25000 0.25000 0.00000 1 T T T + 0.25000 0.00000 0.25000 1 T T T + 0.37500 0.12500 0.37500 1 T T T + 0.12500 0.12500 0.12500 1 T T T + 0.12500 0.37500 0.37500 1 T T T + 0.37500 0.37500 0.12500 1 T T T + 0.00000 0.00000 0.50000 1 T T T + 0.00000 0.25000 0.75000 1 T T T + 0.25000 0.25000 0.50000 1 T T T + 0.25000 0.00000 0.75000 1 T T T + 0.37500 0.12500 0.87500 1 T T T + 0.12500 0.12500 0.62500 1 T T T + 0.12500 0.37500 0.87500 1 T T T + 0.37500 0.37500 0.62500 1 T T T + 0.00000 0.50000 0.00000 1 T T T + 0.00000 0.75000 0.25000 1 T T T + 0.25000 0.75000 0.00000 1 T T T + 0.25000 0.50000 0.25000 1 T T T + 0.37500 0.62500 0.37500 1 T T T + 0.12500 0.62500 0.12500 1 T T T + 0.12500 0.87500 0.37500 1 T T T + 0.37500 0.87500 0.12500 1 T T T + 0.00000 0.50000 0.50000 1 T T T + 0.00000 0.75000 0.75000 1 T T T + 0.25000 0.75000 0.50000 1 T T T + 0.25000 0.50000 0.75000 1 T T T + 0.37500 0.62500 0.87500 1 T T T + 0.12500 0.62500 0.62500 1 T T T + 0.12500 0.87500 0.87500 1 T T T + 0.37500 0.87500 0.62500 1 T T T + 0.50000 0.00000 0.00000 1 T T T + 0.50000 0.25000 0.25000 1 T T T + 0.75000 0.25000 0.00000 1 T T T + 0.75000 0.00000 0.25000 1 T T T + 0.87500 0.12500 0.37500 1 T T T + 0.62500 0.12500 0.12500 1 T T T + 0.62500 0.37500 0.37500 1 T T T + 0.87500 0.37500 0.12500 1 T T T + 0.50000 0.00000 0.50000 1 T T T + 0.50000 0.25000 0.75000 1 T T T + 0.75000 0.25000 0.50000 1 T T T + 0.75000 0.00000 0.75000 1 T T T + 0.87500 0.12500 0.87500 1 T T T + 0.62500 0.12500 0.62500 1 T T T + 0.62500 0.37500 0.87500 1 T T T + 0.87500 0.37500 0.62500 1 T T T + 0.50000 0.50000 0.00000 1 T T T + 0.50000 0.75000 0.25000 1 T T T + 0.75000 0.75000 0.00000 1 T T T + 0.75000 0.50000 0.25000 1 T T T + 0.87500 0.62500 0.37500 1 T T T + 0.62500 0.62500 0.12500 1 T T T + 0.62500 0.87500 0.37500 1 T T T + 0.87500 0.87500 0.12500 1 T T T + 0.50000 0.50000 0.50000 1 T T T + 0.50000 0.75000 0.75000 1 T T T + 0.75000 0.75000 0.50000 1 T T T + 0.75000 0.50000 0.75000 1 T T T + 0.87500 0.62500 0.87500 1 T T T + 0.62500 0.62500 0.62500 1 T T T + 0.62500 0.87500 0.87500 1 T T T + 0.87500 0.87500 0.62500 1 T T T + diff --git a/benchmarks/K222_G200/output_K222_G200_8proc b/benchmarks/K222_G200/output_K222_G200_8proc new file mode 100644 index 000000000..b4da2c0ee --- /dev/null +++ b/benchmarks/K222_G200/output_K222_G200_8proc @@ -0,0 +1,205 @@ + ________________________________________________________________________ + + CONQUEST + + Concurrent Order N QUantum Electronic STructure + ________________________________________________________________________ + + Conquest lead developers: + D.R.Bowler (UCL, NIMS), T.Miyazaki (NIMS), A.Nakata (NIMS), + L. Truflandier (U. Bordeaux) + + Developers: + M.Arita (NIMS), J.S.Baker (UCL), V.Brazdova (UCL), R.Choudhury (UCL), + S.Y.Mujahed (UCL), J.T.Poulton (UCL), Z.Raza (NIMS), A.Sena (UCL), + U.Terranova (UCL), L.Tong (UCL), A.Torralba (NIMS) + + Early development: + I.J.Bush (STFC), C.M.Goringe (Keele), E.H.Hernandez (Keele) + + Original inspiration and project oversight: + M.J.Gillan (Keele, UCL) + ________________________________________________________________________ + + Simulation cell dimensions: 20.5251 a0 x 20.5251 a0 x 20.5251 a0 + + Atomic coordinates (a0) + Atom X Y Z Species + 1 0.0000 0.0000 0.0000 1 + 2 0.0000 5.1313 5.1313 1 + 3 5.1313 5.1313 0.0000 1 + 4 5.1313 0.0000 5.1313 1 + 5 7.6969 2.5656 7.6969 1 + 6 2.5656 2.5656 2.5656 1 + 7 2.5656 7.6969 7.6969 1 + 8 7.6969 7.6969 2.5656 1 + 9 0.0000 0.0000 10.2625 1 + 10 0.0000 5.1313 15.3938 1 + 11 5.1313 5.1313 10.2625 1 + 12 5.1313 0.0000 15.3938 1 + 13 7.6969 2.5656 17.9594 1 + 14 2.5656 2.5656 12.8282 1 + 15 2.5656 7.6969 17.9594 1 + 16 7.6969 7.6969 12.8282 1 + 17 0.0000 10.2625 0.0000 1 + 18 0.0000 15.3938 5.1313 1 + 19 5.1313 15.3938 0.0000 1 + 20 5.1313 10.2625 5.1313 1 + 21 7.6969 12.8282 7.6969 1 + 22 2.5656 12.8282 2.5656 1 + 23 2.5656 17.9594 7.6969 1 + 24 7.6969 17.9594 2.5656 1 + 25 0.0000 10.2625 10.2625 1 + 26 0.0000 15.3938 15.3938 1 + 27 5.1313 15.3938 10.2625 1 + 28 5.1313 10.2625 15.3938 1 + 29 7.6969 12.8282 17.9594 1 + 30 2.5656 12.8282 12.8282 1 + 31 2.5656 17.9594 17.9594 1 + 32 7.6969 17.9594 12.8282 1 + 33 10.2625 0.0000 0.0000 1 + 34 10.2625 5.1313 5.1313 1 + 35 15.3938 5.1313 0.0000 1 + 36 15.3938 0.0000 5.1313 1 + 37 17.9594 2.5656 7.6969 1 + 38 12.8282 2.5656 2.5656 1 + 39 12.8282 7.6969 7.6969 1 + 40 17.9594 7.6969 2.5656 1 + 41 10.2625 0.0000 10.2625 1 + 42 10.2625 5.1313 15.3938 1 + 43 15.3938 5.1313 10.2625 1 + 44 15.3938 0.0000 15.3938 1 + 45 17.9594 2.5656 17.9594 1 + 46 12.8282 2.5656 12.8282 1 + 47 12.8282 7.6969 17.9594 1 + 48 17.9594 7.6969 12.8282 1 + 49 10.2625 10.2625 0.0000 1 + 50 10.2625 15.3938 5.1313 1 + 51 15.3938 15.3938 0.0000 1 + 52 15.3938 10.2625 5.1313 1 + 53 17.9594 12.8282 7.6969 1 + 54 12.8282 12.8282 2.5656 1 + 55 12.8282 17.9594 7.6969 1 + 56 17.9594 17.9594 2.5656 1 + 57 10.2625 10.2625 10.2625 1 + 58 10.2625 15.3938 15.3938 1 + 59 15.3938 15.3938 10.2625 1 + 60 15.3938 10.2625 15.3938 1 + 61 17.9594 12.8282 17.9594 1 + 62 12.8282 12.8282 12.8282 1 + 63 12.8282 17.9594 17.9594 1 + 64 17.9594 17.9594 12.8282 1 + Using a MP mesh for k-points: 2 x 2 x 2 + + This job was run on 2023/04/20 at 11:38 +0100 + Code was compiled on 2023/01/20 at 11:25 +0000 + Version comment: Git Branch: master; tag, hash: v1.1 + + Job title: + Job to be run: static calculation + + Ground state search: + Support functions represented with PAO basis + 1:1 PAO to SF mapping + Non-spin-polarised electrons + Solving for the K matrix using diagonalisation + + Integration grid spacing: 0.143 a0 x 0.143 a0 x 0.143 a0 + + Number of species: 1 + -------------------------------------------------------- + | # mass (au) Charge (e) SF Rad (a0) NSF Label | + -------------------------------------------------------- + | 1 28.086 4.000 7.269 13 Si | + -------------------------------------------------------- + + The calculation will be performed on 8 processes + + The functional used will be GGA PBE96 + + PulayMixSC: Reached SCF tolerance of 0.42456E-06 after 5 iterations + | Number of electrons = 256.000756 + |* Harris-Foulkes energy = -270.518271210513319 Ha + + force: Forces on atoms (Ha/a0) + force: Atom X Y Z + force: 1 0.0000000000 0.0000000000 -0.0000000000 + force: 2 -0.0000000000 -0.0000000000 -0.0000000000 + force: 3 -0.0000000000 -0.0000000000 0.0000000000 + force: 4 -0.0000000000 0.0000000000 -0.0000000000 + force: 5 -0.0000000000 -0.0000000000 -0.0000000000 + force: 6 -0.0000000000 -0.0000000000 0.0000000000 + force: 7 -0.0000000000 -0.0000000000 -0.0000000000 + force: 8 -0.0000000000 -0.0000000000 -0.0000000000 + force: 9 0.0000000000 0.0000000000 -0.0000000000 + force: 10 -0.0000000000 -0.0000000000 0.0000000000 + force: 11 -0.0000000000 -0.0000000000 0.0000000000 + force: 12 -0.0000000000 0.0000000000 0.0000000000 + force: 13 -0.0000000000 -0.0000000000 0.0000000000 + force: 14 -0.0000000000 -0.0000000000 0.0000000000 + force: 15 -0.0000000000 -0.0000000000 0.0000000000 + force: 16 -0.0000000000 -0.0000000000 0.0000000000 + force: 17 0.0000000000 0.0000000000 -0.0000000000 + force: 18 -0.0000000000 0.0000000000 -0.0000000000 + force: 19 -0.0000000000 0.0000000000 0.0000000000 + force: 20 -0.0000000000 0.0000000000 -0.0000000000 + force: 21 -0.0000000000 0.0000000000 -0.0000000000 + force: 22 -0.0000000000 0.0000000000 0.0000000000 + force: 23 -0.0000000000 0.0000000000 -0.0000000000 + force: 24 -0.0000000000 0.0000000000 -0.0000000000 + force: 25 0.0000000000 0.0000000000 -0.0000000000 + force: 26 -0.0000000000 0.0000000000 0.0000000000 + force: 27 -0.0000000000 0.0000000000 0.0000000000 + force: 28 -0.0000000000 0.0000000000 0.0000000000 + force: 29 -0.0000000000 0.0000000000 0.0000000000 + force: 30 -0.0000000000 0.0000000000 0.0000000000 + force: 31 -0.0000000000 0.0000000000 0.0000000000 + force: 32 -0.0000000000 0.0000000000 0.0000000000 + force: 33 0.0000000000 0.0000000000 -0.0000000000 + force: 34 -0.0000000000 -0.0000000000 -0.0000000000 + force: 35 0.0000000000 -0.0000000000 0.0000000000 + force: 36 0.0000000000 0.0000000000 -0.0000000000 + force: 37 0.0000000000 -0.0000000000 -0.0000000000 + force: 38 0.0000000000 -0.0000000000 0.0000000000 + force: 39 0.0000000000 -0.0000000000 -0.0000000000 + force: 40 0.0000000000 -0.0000000000 -0.0000000000 + force: 41 0.0000000000 -0.0000000000 -0.0000000000 + force: 42 0.0000000000 -0.0000000000 0.0000000000 + force: 43 0.0000000000 -0.0000000000 0.0000000000 + force: 44 0.0000000000 0.0000000000 0.0000000000 + force: 45 0.0000000000 -0.0000000000 0.0000000000 + force: 46 0.0000000000 -0.0000000000 0.0000000000 + force: 47 0.0000000000 -0.0000000000 0.0000000000 + force: 48 0.0000000000 -0.0000000000 0.0000000000 + force: 49 0.0000000000 0.0000000000 -0.0000000000 + force: 50 -0.0000000000 0.0000000000 -0.0000000000 + force: 51 0.0000000000 0.0000000000 0.0000000000 + force: 52 0.0000000000 0.0000000000 -0.0000000000 + force: 53 0.0000000000 0.0000000000 -0.0000000000 + force: 54 0.0000000000 0.0000000000 0.0000000000 + force: 55 0.0000000000 0.0000000000 -0.0000000000 + force: 56 0.0000000000 0.0000000000 -0.0000000000 + force: 57 0.0000000000 0.0000000000 -0.0000000000 + force: 58 -0.0000000000 0.0000000000 0.0000000000 + force: 59 0.0000000000 0.0000000000 0.0000000000 + force: 60 0.0000000000 0.0000000000 0.0000000000 + force: 61 0.0000000000 0.0000000000 0.0000000000 + force: 62 0.0000000000 0.0000000000 0.0000000000 + force: 63 0.0000000000 -0.0000000000 0.0000000000 + force: 64 0.0000000000 0.0000000000 0.0000000000 + + force: Maximum force : 0.00000000(Ha/a0) on atom 59 in z direction + force: Force Residual: 0.00000000 Ha/a0 + force: Total stress: -2.88441726 -2.88441726 -2.88441726 GPa + + BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file + + CONQUEST: Bowler2002pt, Miyazaki2004, Nakata2020 + Basis: Bowler2019 + DM: Bowler:2006xr + Pseudopotentials: Hamann2013, Bowler2019 + XC functional: Perdew1996 + + Max total mem use is 1616.222 MB + + Total run time was: 325.778 seconds diff --git a/benchmarks/matrix_multiply/Conquest_input b/benchmarks/matrix_multiply/Conquest_input new file mode 100644 index 000000000..31bf9fe79 --- /dev/null +++ b/benchmarks/matrix_multiply/Conquest_input @@ -0,0 +1,11 @@ +AtomMove.TypeOfRun static +IO.Coordinates coords.dat +IO.Iprint 0 +Grid.GridCutoff 200 +DM.SolutionMethod ordern +DM.L_range 16.0 +minE.MixedLSelfConsistent T +General.NumberOfSpecies 1 +%block ChemicalSpeciesLabel + 1 28.086 Si +%endblock diff --git a/benchmarks/matrix_multiply/Si.ion b/benchmarks/matrix_multiply/Si.ion new file mode 100644 index 000000000..c6ca4f41d --- /dev/null +++ b/benchmarks/matrix_multiply/Si.ion @@ -0,0 +1,4476 @@ + + + Git Branch: f-develop-test-suite; tag, hash: v1.0.5-pre-291-g8e81519f + Date generated : 2023/05/23 at 15:05 + + + Hamann code version : v3.3.1 + Hamann input file name: Si.in (appended at end of file) + Core radii (bohr) : l=0 1.600 l=1 1.710 l=2 1.900 + 2 valence shells : 3s 3p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +Si basis set with GGA PBE96 functional +n = 3, l = 0, 1 zetas + Radii: 7.12 +n = 3, l = 1, 1 zetas + Radii: 7.12 + + + Si pb nrl pcec + + +Si # Element symbol +Si # Label + 14.00 # Atomic number + 4.0000000000 # Valence charge + 28.0900000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 2 6 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 713 0.0100006048242287 7.1204306348508490 + 0.00000000000 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0.00000000192 + 4.53951336777 0.00000000146 + 4.54953436858 0.00000000103 + 4.55955536939 0.00000000064 + 4.56957637020 0.00000000029 + 4.57959737101 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Si 14.00 3 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.60000 -0.39736 4 9 6.40000 +1 1.71000 -0.14998 4 9 6.40000 +2 1.90000 0.05000 4 9 6.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.50000 +1 2 2.50000 +2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/matrix_multiply/coords.dat b/benchmarks/matrix_multiply/coords.dat new file mode 100644 index 000000000..329bfea1a --- /dev/null +++ b/benchmarks/matrix_multiply/coords.dat @@ -0,0 +1,69 @@ + 20.525067 0.000000 0.000000 + 0.000000 20.525067 0.000000 + 0.000000 0.000000 20.525067 +64 + 0.00000 0.00000 0.00000 1 T T T + 0.00000 0.25000 0.25000 1 T T T + 0.25000 0.25000 0.00000 1 T T T + 0.25000 0.00000 0.25000 1 T T T + 0.37500 0.12500 0.37500 1 T T T + 0.12500 0.12500 0.12500 1 T T T + 0.12500 0.37500 0.37500 1 T T T + 0.37500 0.37500 0.12500 1 T T T + 0.00000 0.00000 0.50000 1 T T T + 0.00000 0.25000 0.75000 1 T T T + 0.25000 0.25000 0.50000 1 T T T + 0.25000 0.00000 0.75000 1 T T T + 0.37500 0.12500 0.87500 1 T T T + 0.12500 0.12500 0.62500 1 T T T + 0.12500 0.37500 0.87500 1 T T T + 0.37500 0.37500 0.62500 1 T T T + 0.00000 0.50000 0.00000 1 T T T + 0.00000 0.75000 0.25000 1 T T T + 0.25000 0.75000 0.00000 1 T T T + 0.25000 0.50000 0.25000 1 T T T + 0.37500 0.62500 0.37500 1 T T T + 0.12500 0.62500 0.12500 1 T T T + 0.12500 0.87500 0.37500 1 T T T + 0.37500 0.87500 0.12500 1 T T T + 0.00000 0.50000 0.50000 1 T T T + 0.00000 0.75000 0.75000 1 T T T + 0.25000 0.75000 0.50000 1 T T T + 0.25000 0.50000 0.75000 1 T T T + 0.37500 0.62500 0.87500 1 T T T + 0.12500 0.62500 0.62500 1 T T T + 0.12500 0.87500 0.87500 1 T T T + 0.37500 0.87500 0.62500 1 T T T + 0.50000 0.00000 0.00000 1 T T T + 0.50000 0.25000 0.25000 1 T T T + 0.75000 0.25000 0.00000 1 T T T + 0.75000 0.00000 0.25000 1 T T T + 0.87500 0.12500 0.37500 1 T T T + 0.62500 0.12500 0.12500 1 T T T + 0.62500 0.37500 0.37500 1 T T T + 0.87500 0.37500 0.12500 1 T T T + 0.50000 0.00000 0.50000 1 T T T + 0.50000 0.25000 0.75000 1 T T T + 0.75000 0.25000 0.50000 1 T T T + 0.75000 0.00000 0.75000 1 T T T + 0.87500 0.12500 0.87500 1 T T T + 0.62500 0.12500 0.62500 1 T T T + 0.62500 0.37500 0.87500 1 T T T + 0.87500 0.37500 0.62500 1 T T T + 0.50000 0.50000 0.00000 1 T T T + 0.50000 0.75000 0.25000 1 T T T + 0.75000 0.75000 0.00000 1 T T T + 0.75000 0.50000 0.25000 1 T T T + 0.87500 0.62500 0.37500 1 T T T + 0.62500 0.62500 0.12500 1 T T T + 0.62500 0.87500 0.37500 1 T T T + 0.87500 0.87500 0.12500 1 T T T + 0.50000 0.50000 0.50000 1 T T T + 0.50000 0.75000 0.75000 1 T T T + 0.75000 0.75000 0.50000 1 T T T + 0.75000 0.50000 0.75000 1 T T T + 0.87500 0.62500 0.87500 1 T T T + 0.62500 0.62500 0.62500 1 T T T + 0.62500 0.87500 0.87500 1 T T T + 0.87500 0.87500 0.62500 1 T T T + From 7c053e2fba8cab5ae6c9ec5af6256f1a34eaec4f Mon Sep 17 00:00:00 2001 From: Ilektra Christidi Date: Thu, 14 Sep 2023 10:29:38 +0100 Subject: [PATCH 2/3] Add files for new system water_64mols --- benchmarks/water_64mols/Conquest_input | 50 + benchmarks/water_64mols/H2O_coord.in | 196 ++ benchmarks/water_64mols/H_SZ.ion | 2378 ++++++++++++++++ benchmarks/water_64mols/H_SZP.ion | 3055 +++++++++++++++++++++ benchmarks/water_64mols/O_SZ.ion | 2937 ++++++++++++++++++++ benchmarks/water_64mols/O_SZP.ion | 3433 ++++++++++++++++++++++++ 6 files changed, 12049 insertions(+) create mode 100644 benchmarks/water_64mols/Conquest_input create mode 100644 benchmarks/water_64mols/H2O_coord.in create mode 100644 benchmarks/water_64mols/H_SZ.ion create mode 100644 benchmarks/water_64mols/H_SZP.ion create mode 100644 benchmarks/water_64mols/O_SZ.ion create mode 100644 benchmarks/water_64mols/O_SZP.ion diff --git a/benchmarks/water_64mols/Conquest_input b/benchmarks/water_64mols/Conquest_input new file mode 100644 index 000000000..7285bd5e9 --- /dev/null +++ b/benchmarks/water_64mols/Conquest_input @@ -0,0 +1,50 @@ +IO.Title Water static test, DZ, GridCutoff=50Ha +IO.Coordinates H2O_coord.in +IO.FractionalAtomicCoords F +IO.Iprint 1 +General.DistanceUnits Angstrom +IO.WriteOutToFile F + +Process.Job coo +Process.CoordFormat cell + +## General Parameters +General.NumberOfSpecies 2 +General.PartitionMethod Hilbert + +## Moving Atoms +AtomMove.TypeOfRun static + +## Basis Sets +Basis.BasisSet PAOs + +## Energy Minimisation +minE.SCTolerance 1.0e-8 +minE.LTolerance 1.0e-6 +minE.MixedLSelfConsistent T + +##Integration Grid +Grid.GridCutoff 100 + +## Finding Density Matrix +#DM.SolutionMethod diagon +#Diag.MPMesh T +#Diag.MPMeshX 2 +#Diag.MPMeshY 2 +#Diag.MPMeshZ 2 +DM.SolutionMethod ordern +DM.L_range 12.0 +DM.InvSTolerance 0.1 + +## Atomic Information +# This first block should make the matrix multiplication +# heavier numerically (each atom has more functions) +#%block ChemicalSpeciesLabel +#1 15.99 O_SZP +#2 1.00 H_SZP +#%endblock ChemicalSpeciesLabel +# This second block is 8x faster and less heavy +%block ChemicalSpeciesLabel +1 15.99 O_SZ +2 1.00 H_SZ +%endblock ChemicalSpeciesLabel diff --git a/benchmarks/water_64mols/H2O_coord.in b/benchmarks/water_64mols/H2O_coord.in new file mode 100644 index 000000000..a355fedda --- /dev/null +++ b/benchmarks/water_64mols/H2O_coord.in @@ -0,0 +1,196 @@ + 13.9340 0.0000000000 0.0000000000 + 0.0000000000 13.9340 0.0000000000 + 0.0000000000 0.0000000000 13.9340 + 192 + 12.235322 1.376642 10.869880 1 T T T + 6.445390 3.706940 8.650794 1 T T T + 0.085977 2.181322 8.276663 1 T T T + 12.052554 2.671366 2.147199 1 T T T + 12.250036 4.190930 12.092014 1 T T T + 7.187422 0.959062 4.733469 1 T T T + 8.346457 7.210040 4.667644 1 T T T + 12.361546 11.527875 8.106887 1 T T T + 3.299984 4.440816 9.193275 1 T T T + 2.855829 3.759909 6.552815 1 T T T + 1.392494 6.362753 0.586172 1 T T T + 1.858645 8.694013 2.068738 1 T T T + 3.770231 12.094519 8.652183 1 T T T + 6.432508 3.669828 2.772418 1 T T T + 1.998724 1.820217 4.876440 1 T T T + 8.248581 2.404730 6.931303 1 T T T + 5.753814 3.360029 12.461534 1 T T T + 11.322212 5.649239 2.236798 1 T T T + 4.277318 2.113956 10.590808 1 T T T + 5.405015 3.349247 5.484702 1 T T T + 6.493278 11.869958 0.684912 1 T T T + 3.275250 2.346576 2.425241 1 T T T + 7.981003 6.352512 7.507970 1 T T T + 5.985990 6.512854 12.194648 1 T T T + 10.636714 11.856872 12.209540 1 T T T + 9.312283 3.670384 3.508594 1 T T T + 1.106885 5.830301 6.638695 1 T T T + 8.008007 3.326363 10.869818 1 T T T + 12.403000 9.687405 11.761901 1 T T T + 4.219782 7.085315 8.153470 1 T T T + 3.781557 8.203821 11.563272 1 T T T + 11.088898 4.532081 7.809475 1 T T T + 10.387548 8.408890 1.017882 1 T T T + 1.979016 6.418091 10.374159 1 T T T + 4.660547 0.549666 5.617403 1 T T T + 8.745880 12.256257 8.089383 1 T T T + 2.662041 10.489890 0.092980 1 T T T + 7.241661 10.471815 4.226946 1 T T T + 2.276827 0.276647 10.810417 1 T T T + 8.887733 0.946877 1.333885 1 T T T + 1.943554 8.088552 7.567650 1 T T T + 9.667942 8.056759 9.868847 1 T T T + 10.905491 8.339638 6.484782 1 T T T + 3.507733 4.862402 1.557439 1 T T T + 8.010457 8.642846 12.055969 1 T T T + 8.374446 10.035932 6.690309 1 T T T + 5.635247 6.076875 5.563993 1 T T T + 11.728434 1.601906 5.079475 1 T T T + 9.771134 9.814114 3.548703 1 T T T + 3.944355 10.563450 4.687536 1 T T T + 0.890357 6.382287 4.065806 1 T T T + 6.862447 6.425182 2.488202 1 T T T + 3.813963 6.595122 3.762649 1 T T T + 6.562448 8.295463 8.807182 1 T T T + 9.809455 0.143325 3.886553 1 T T T + 4.117074 11.661225 2.221679 1 T T T + 5.295317 8.735561 2.763183 1 T T T + 9.971999 5.379339 5.340378 1 T T T + 12.254708 8.643874 3.957116 1 T T T + 2.344274 10.761274 6.829162 1 T T T + 7.013416 0.643488 10.518797 1 T T T + 5.152349 10.233624 10.359388 1 T T T + 11.184278 5.884064 10.298279 1 T T T + 12.252335 8.974142 9.070831 1 T T T + 12.415139 2.233125 11.257611 2 T T T + 11.922476 1.573799 9.986994 2 T T T + 5.608192 3.371543 8.971482 2 T T T + 6.731226 3.060851 8.004962 2 T T T + -0.169205 1.565594 7.589645 2 T T T + -0.455440 2.954771 8.118939 2 T T T + 12.125168 2.826463 1.205443 2 T T T + 12.888828 2.969761 2.504745 2 T T T + 11.553255 4.386613 11.465566 2 T T T + 12.818281 4.960808 12.067151 2 T T T + 7.049495 1.772344 4.247898 2 T T T + 6.353019 0.798145 5.174047 2 T T T + 7.781850 7.384852 5.420566 2 T T T + 9.103203 6.754017 5.035898 2 T T T + 12.771232 11.788645 8.931744 2 T T T + 12.018035 10.650652 8.276334 2 T T T + 3.557245 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10.798155 2 T T T + 5.994537 9.833472 10.142985 2 T T T + 10.544299 6.595857 10.301445 2 T T T + 11.281750 5.653082 9.374494 2 T T T + 12.103020 8.841164 10.006916 2 T T T + 11.491592 8.576221 8.647557 2 T T T diff --git a/benchmarks/water_64mols/H_SZ.ion b/benchmarks/water_64mols/H_SZ.ion new file mode 100644 index 000000000..65f737428 --- /dev/null +++ b/benchmarks/water_64mols/H_SZ.ion @@ -0,0 +1,2378 @@ + + + Git Branch: release-v1.2; tag, hash: v1.1-138-g90471318 + Date generated : 2023/09/12 at 11:57 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 0 1 # Lmax for basis, no of 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6.54706940876 0.00119867008 + 6.55708021825 0.00113006560 + 6.56709102774 0.00106171871 + 6.57710183724 0.00099362539 + 6.58711264673 0.00092578168 + 6.59712345622 0.00085818361 + 6.60713426572 0.00079082724 + 6.61714507521 0.00072370866 + 6.62715588470 0.00065682398 + 6.63716669420 0.00059016932 + 6.64717750369 0.00052374084 + 6.65718831319 0.00045753464 + 6.66719912268 0.00039154698 + 6.67720993217 0.00032577406 + 6.68722074167 0.00026021214 + 6.69723155116 0.00019485747 + 6.70724236065 0.00012970635 + 6.71725317015 0.00006475508 + 6.72726397964 0.00000000000 +# KBs:_______________ + 0 1 -3.4022469484000002 #kb l, n (seq), energy in Ry + 103 0.0100165306087297 1.0216861220904290 + 0.00000000000 3.86570030770 + 0.01001653061 3.88015668924 + 0.02003306122 3.92329938316 + 0.03004959183 3.99445154107 + 0.04006612243 4.09249607089 + 0.05008265304 4.21589168445 + 0.06009918365 4.36269512890 + 0.07011571426 4.53058919260 + 0.08013224487 4.71691607635 + 0.09014877548 4.91871561561 + 0.10016530609 5.13276779622 + 0.11018183670 5.35563892820 + 0.12019836730 5.58373077766 + 0.13021489791 5.81333195088 + 0.14023142852 6.04067074353 + 0.15024795913 6.26196869475 + 0.16026448974 6.47349404534 + 0.17028102035 6.67161433116 + 0.18029755096 6.85284730216 + 0.19031408157 7.01390951818 + 0.20033061217 7.15176178543 + 0.21034714278 7.26365094639 + 0.22036367339 7.34714726285 + 0.23038020400 7.40017702936 + 0.24039673461 7.42104984739 + 0.25041326522 7.40848028197 + 0.26042979583 7.36160356753 + 0.27044632644 7.27998523836 + 0.28046285704 7.16362452603 + 0.29047938765 7.01295160355 + 0.30049591826 6.82881871125 + 0.31051244887 6.61248540022 + 0.32052897948 6.36559816302 + 0.33054551009 6.09016478622 + 0.34056204070 5.78852392183 + 0.35057857131 5.46331032096 + 0.36059510191 5.11741634752 + 0.37061163252 4.75395037539 + 0.38062816313 4.37619272632 + 0.39064469374 3.98754983421 + 0.40066122435 3.59150738082 + 0.41067775496 3.19158305879 + 0.42069428557 2.79127974481 + 0.43071081618 2.39403970757 + 0.44072734678 2.00320058782 + 0.45074387739 1.62195372903 + 0.46076040800 1.25330547486 + 0.47077693861 0.90004195405 + 0.48079346922 0.56469781586 + 0.49080999983 0.24952931250 + 0.50082653044 -0.04350795224 + 0.51084306105 -0.31277637177 + 0.52085959165 -0.55696862859 + 0.53087612226 -0.77511485958 + 0.54089265287 -0.96658471089 + 0.55090918348 -1.13108438071 + 0.56092571409 -1.26864883138 + 0.57094224470 -1.37962942592 + 0.58095877531 -1.46467731771 + 0.59097530592 -1.52472298608 + 0.60099183652 -1.56095236745 + 0.61100836713 -1.57478007985 + 0.62102489774 -1.56782028323 + 0.63104142835 -1.54185573728 + 0.64105795896 -1.49880565324 + 0.65107448957 -1.44069293268 + 0.66109102018 -1.36961139134 + 0.67110755078 -1.28769355774 + 0.68112408139 -1.19707961135 + 0.69114061200 -1.09988799353 + 0.70115714261 -0.99818818082 + 0.71117367322 -0.89397615228 + 0.72119020383 -0.78914624980 + 0.73120673444 -0.68545470918 + 0.74122326505 -0.58449416520 + 0.75123979565 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0.02003306122 10.12039224494 + 0.03004959183 9.97742972601 + 0.04006612243 9.77977732329 + 0.05008265304 9.52988742590 + 0.06009918365 9.23085276265 + 0.07011571426 8.88636242954 + 0.08013224487 8.50064950314 + 0.09014877548 8.07843105093 + 0.10016530609 7.62484145389 + 0.11018183670 7.14536003823 + 0.12019836730 6.64573410599 + 0.13021489791 6.13189852662 + 0.14023142852 5.60989309778 + 0.15024795913 5.08577890719 + 0.16026448974 4.56555494587 + 0.17028102035 4.05507620722 + 0.18029755096 3.55997448549 + 0.19031408157 3.08558303692 + 0.20033061217 2.63686619633 + 0.21034714278 2.21835497124 + 0.22036367339 1.83408953040 + 0.23038020400 1.48756939143 + 0.24039673461 1.18171199711 + 0.25041326522 0.91882022486 + 0.26042979583 0.70055924147 + 0.27044632644 0.52794296445 + 0.28046285704 0.40133023740 + 0.29047938765 0.32043068495 + 0.30049591826 0.28432004936 + 0.31051244887 0.29146467778 + 0.32052897948 0.33975468124 + 0.33054551009 0.42654515908 + 0.34056204070 0.54870476158 + 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0.68112408139 1.41197748307 + 0.69114061200 1.15970822508 + 0.70115714261 0.91521059560 + 0.71117367322 0.68126230607 + 0.72119020383 0.46039779706 + 0.73120673444 0.25484067388 + 0.74122326505 0.06646542645 + 0.75123979565 -0.10321912396 + 0.76125632626 -0.25308094764 + 0.77127285687 -0.38236897655 + 0.78128938748 -0.49071074318 + 0.79130591809 -0.57810364429 + 0.80132244870 -0.64490012465 + 0.81133897931 -0.69178717503 + 0.82135550992 -0.71976063281 + 0.83137204052 -0.73009485633 + 0.84138857113 -0.72430841445 + 0.85140510174 -0.70412649079 + 0.86142163235 -0.67144074729 + 0.87143816296 -0.62826742338 + 0.88145469357 -0.57670446205 + 0.89147122418 -0.51888845784 + 0.90148775479 -0.45695220826 + 0.91150428539 -0.39298362541 + 0.92152081600 -0.32898672498 + 0.93153734661 -0.26684535780 + 0.94155387722 -0.20829028894 + 0.95157040783 -0.15487015434 + 0.96158693844 -0.10792674683 + 0.97160346905 -0.06857499170 + 0.98161999966 -0.03768788917 + 0.99163653026 -0.01584063871 + 1.00165306087 -0.00367289735 + 1.01166959148 -0.00031943189 + 1.02168612209 0.00000000000 + 1 1 -1.0066422298000000 #kb l, n (seq), energy in Ry + 72 0.0100610607287875 0.7143353117439144 + 0.00000000000 -93.80393988937 + 0.01006106073 -93.49508177756 + 0.02012212146 -92.57473843649 + 0.03018318219 -91.06149194724 + 0.04024424292 -88.98573267503 + 0.05030530364 -86.38883037742 + 0.06036636437 -83.32200165012 + 0.07042742510 -79.84491642561 + 0.08048848583 -76.02408623897 + 0.09054954656 -71.93108497393 + 0.10061060729 -67.64065692282 + 0.11067166802 -63.22877034051 + 0.12073272875 -58.77067547415 + 0.13079378947 -54.33902560585 + 0.14085485020 -50.00211630260 + 0.15091591093 -45.82229392363 + 0.16097697166 -41.85457804754 + 0.17103803239 -38.14553453890 + 0.18109909312 -34.73242818139 + 0.19116015385 -31.64267273185 + 0.20122121458 -28.89358823720 + 0.21128227530 -26.49246315963 + 0.22134333603 -24.43691111883 + 0.23140439676 -22.71550105702 + 0.24146545749 -21.30863231828 + 0.25152651822 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0.57348046154 0.76195996262 + 0.58354152227 0.89339158922 + 0.59360258300 0.94633264298 + 0.60366364373 0.93375959343 + 0.61372470446 0.86955071434 + 0.62378576518 0.76788373820 + 0.63384682591 0.64265411052 + 0.64390788664 0.50693609126 + 0.65396894737 0.37250613905 + 0.66403000810 0.24944476905 + 0.67409106883 0.14582884363 + 0.68415212956 0.06752216216 + 0.69421319029 0.01801437429 + 0.70427425102 -0.00111961563 + 0.71433531174 0.00000000000 +# Vna:_______________ + 673 0.01001080949 6.72726397964 # npts, delta, cutoff + 0.00000000000 -2.21185745912 + 0.01001080949 -2.21104056609 + 0.02002161899 -2.20859549497 + 0.03003242848 -2.20453844386 + 0.04004323797 -2.19889582122 + 0.05005404747 -2.19170336711 + 0.06006485696 -2.18300500321 + 0.07007566645 -2.17285148969 + 0.08008647595 -2.16129896703 + 0.09009728544 -2.14840746108 + 0.10010809494 -2.13423942769 + 0.11011890443 -2.11885840169 + 0.12012971392 -2.10232780255 + 0.13014052342 -2.08470993039 + 0.14015133291 -2.06606517320 + 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6.51703698028 -0.15344443210 + 6.52704778977 -0.15320908720 + 6.53705859926 -0.15297446310 + 6.54706940876 -0.15274055650 + 6.55708021825 -0.15250736412 + 6.56709102774 -0.15227488269 + 6.57710183724 -0.15204310896 + 6.58711264673 -0.15181203971 + 6.59712345622 -0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/water_64mols/H_SZP.ion b/benchmarks/water_64mols/H_SZP.ion new file mode 100644 index 000000000..d397ed469 --- /dev/null +++ b/benchmarks/water_64mols/H_SZP.ion @@ -0,0 +1,3055 @@ + + + Git Branch: release-v1.2; tag, hash: v1.1-138-g90471318 + Date generated : 2023/09/12 at 11:57 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 1 zetas + Radii: 6.73 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155255225 + 0.01001080949 1.56134081579 + 0.02002161899 1.56070586103 + 0.03003242848 1.55964896338 + 0.04004323797 1.55817219676 + 0.05005404747 1.55627843492 + 0.06006485696 1.55397133802 + 0.07007566645 1.55125532942 + 0.08008647595 1.54813556702 + 0.09009728544 1.54461791016 + 0.10010809494 1.54070888255 + 0.11011890443 1.53641563176 + 0.12012971392 1.53174588577 + 0.13014052342 1.52670790712 + 0.14015133291 1.52131044519 + 0.15016214240 1.51556268735 + 0.16017295190 1.50947420926 + 0.17018376139 1.50305492529 + 0.18019457088 1.49631503919 + 0.19020538038 1.48926499595 + 0.20021618987 1.48191543510 + 0.21022699936 1.47427714601 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6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/benchmarks/water_64mols/O_SZ.ion b/benchmarks/water_64mols/O_SZ.ion new file mode 100644 index 000000000..1f8d3c48f --- /dev/null +++ b/benchmarks/water_64mols/O_SZ.ion @@ -0,0 +1,2937 @@ + + + Git Branch: develop; tag, hash: v1.0.5-pre-83-g57012fbc + Date generated : 2021/09/10 at 16:53 + + + Hamann code version : v3.3.1 + Hamann input file name: O.in (appended at end of file) + Core radii (bohr) : l=0 1.350 l=1 1.450 l=2 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +O basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 4.91 +n = 2, l = 1, 1 zetas + Radii: 4.91 + + + O pb nrl pcec + + +O # Element symbol +O # Label + 8.00 # Atomic number + 6.0000000000 # Valence charge + 16.0000000000 # Mass + 0.0000000000 # Self energy + 1 2 # Lmax for basis, no of orbitals + 2 5 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 492 0.0100088191331246 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0.00000000000 149.31349661539 + 0.01005223654 149.01872683209 + 0.02010447308 148.13706927318 + 0.03015670963 146.67645447188 + 0.04020894617 144.64999202940 + 0.05026118271 142.07581325397 + 0.06031341925 138.97685261684 + 0.07036565579 135.38057212208 + 0.08041789233 131.31863268745 + 0.09047012888 126.82651660903 + 0.10052236542 121.94310692447 + 0.11057460196 116.71022926607 + 0.12062683850 111.17216233922 + 0.13067907504 105.37512468998 + 0.14073131158 99.36674338166 + 0.15078354813 93.19551311182 + 0.16083578467 86.91025251175 + 0.17088802121 80.55956464811 + 0.18094025775 74.19130951437 + 0.19099249429 67.85209482473 + 0.20104473083 61.58679188426 + 0.21109696738 55.43808267240 + 0.22114920392 49.44604357471 + 0.23120144046 43.64777071760 + 0.24125367700 38.07705134069 + 0.25130591354 32.76408456527 + 0.26135815008 27.73525444215 + 0.27141038663 23.01295722956 + 0.28146262317 18.61548407023 + 0.29151485971 14.55695933668 + 0.30156709625 10.84733419585 + 0.31161933279 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0.01000881913 4.91433019436 # npts, delta, cutoff + 0.00000000000 -3.83270149653 + 0.01000881913 -3.83186472663 + 0.02001763827 -3.82937623263 + 0.03002645740 -3.82529994113 + 0.04003527653 -3.81973759768 + 0.05004409567 -3.81282211735 + 0.06005291480 -3.80470936113 + 0.07006173393 -3.79556916451 + 0.08007055306 -3.78557644457 + 0.09007937220 -3.77490308597 + 0.10008819133 -3.76371111152 + 0.11009701046 -3.75214742148 + 0.12010582960 -3.74034017760 + 0.13011464873 -3.72839673841 + 0.14012346786 -3.71640293701 + 0.15013228700 -3.70442342952 + 0.16014110613 -3.69250282570 + 0.17014992526 -3.68066733166 + 0.18015874440 -3.66892667369 + 0.19016756353 -3.65727611875 + 0.20017638266 -3.64569846066 + 0.21018520180 -3.63416588324 + 0.22019402093 -3.62264165108 + 0.23020284006 -3.61108160806 + 0.24021165919 -3.59943548378 + 0.25022047833 -3.58764802077 + 0.26022929746 -3.57565994368 + 0.27023811659 -3.56340879130 + 0.28024693573 -3.55082963128 + 0.29025575486 -3.53785567496 + 0.30026457399 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1.65019296144 0.00000009698 + 1.66019413091 0.00000007122 + 1.67019530037 0.00000004919 + 1.68019646983 0.00000003124 + 1.69019763930 0.00000001747 + 1.70019880876 0.00000000791 + 1.71019997822 0.00000000238 + 1.72020114769 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +O 8.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.35000 -0.88057 4 8 8.40000 +1 1.45000 -0.33187 4 8 9.30000 +2 1.25000 0.10000 4 8 6.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 1.00000 +2 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/benchmarks/water_64mols/O_SZP.ion b/benchmarks/water_64mols/O_SZP.ion new file mode 100644 index 000000000..59250ab75 --- /dev/null +++ b/benchmarks/water_64mols/O_SZP.ion @@ -0,0 +1,3433 @@ + + + Git Branch: develop; tag, hash: v1.0.5-pre-83-g57012fbc + Date generated : 2021/09/10 at 16:52 + + + Hamann code version : v3.3.1 + Hamann input file name: O.in (appended at end of file) + Core radii (bohr) : l=0 1.350 l=1 1.450 l=2 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + + +O basis set with GGA PBE96 functional +n = 2, l = 0, 1 zetas + Radii: 4.91 +n = 2, l = 1, 1 zetas + Radii: 4.91 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 4.91 + + + O pb nrl pcec + + +O # Element symbol +O # Label + 8.00 # Atomic number + 6.0000000000 # Valence charge + 16.0000000000 # Mass + 0.0000000000 # Self energy + 2 3 # Lmax for basis, no of orbitals + 2 5 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, 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Vna:_______________ + 492 0.01000881913 4.91433019436 # npts, delta, cutoff + 0.00000000000 -3.83270149653 + 0.01000881913 -3.83186472663 + 0.02001763827 -3.82937623263 + 0.03002645740 -3.82529994113 + 0.04003527653 -3.81973759768 + 0.05004409567 -3.81282211735 + 0.06005291480 -3.80470936113 + 0.07006173393 -3.79556916451 + 0.08007055306 -3.78557644457 + 0.09007937220 -3.77490308597 + 0.10008819133 -3.76371111152 + 0.11009701046 -3.75214742148 + 0.12010582960 -3.74034017760 + 0.13011464873 -3.72839673841 + 0.14012346786 -3.71640293701 + 0.15013228700 -3.70442342952 + 0.16014110613 -3.69250282570 + 0.17014992526 -3.68066733166 + 0.18015874440 -3.66892667369 + 0.19016756353 -3.65727611875 + 0.20017638266 -3.64569846066 + 0.21018520180 -3.63416588324 + 0.22019402093 -3.62264165108 + 0.23020284006 -3.61108160806 + 0.24021165919 -3.59943548378 + 0.25022047833 -3.58764802077 + 0.26022929746 -3.57565994368 + 0.27023811659 -3.56340879130 + 0.28024693573 -3.55082963128 + 0.29025575486 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0.00000012590 + 1.65019296144 0.00000009698 + 1.66019413091 0.00000007122 + 1.67019530037 0.00000004919 + 1.68019646983 0.00000003124 + 1.69019763930 0.00000001747 + 1.70019880876 0.00000000791 + 1.71019997822 0.00000000238 + 1.72020114769 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +O 8.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.35000 -0.88057 4 8 8.40000 +1 1.45000 -0.33187 4 8 9.30000 +2 1.25000 0.10000 4 8 6.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 1.00000 +2 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + From c43748b9f1e7de9cb8561b91221cb137463d282a Mon Sep 17 00:00:00 2001 From: Ilektra Christidi Date: Thu, 14 Sep 2023 10:41:23 +0100 Subject: [PATCH 3/3] Add documentation and coordinates files to be used for weak scaling with matrix_multiply. --- benchmarks/matrix_multiply/README.md | 10 + benchmarks/matrix_multiply/si_222.xtl | 69 + benchmarks/matrix_multiply/si_422.xtl | 132 + benchmarks/matrix_multiply/si_442.xtl | 260 ++ benchmarks/matrix_multiply/si_444.xtl | 516 ++++ benchmarks/matrix_multiply/si_844.xtl | 1028 +++++++ benchmarks/matrix_multiply/si_884.xtl | 2052 +++++++++++++ benchmarks/matrix_multiply/si_888.xtl | 4101 +++++++++++++++++++++++++ 8 files changed, 8168 insertions(+) create mode 100644 benchmarks/matrix_multiply/README.md create mode 100644 benchmarks/matrix_multiply/si_222.xtl create mode 100644 benchmarks/matrix_multiply/si_422.xtl create mode 100644 benchmarks/matrix_multiply/si_442.xtl create mode 100644 benchmarks/matrix_multiply/si_444.xtl create mode 100644 benchmarks/matrix_multiply/si_844.xtl create mode 100644 benchmarks/matrix_multiply/si_884.xtl create mode 100644 benchmarks/matrix_multiply/si_888.xtl diff --git a/benchmarks/matrix_multiply/README.md b/benchmarks/matrix_multiply/README.md new file mode 100644 index 000000000..4834e74e3 --- /dev/null +++ b/benchmarks/matrix_multiply/README.md @@ -0,0 +1,10 @@ +# Testing different matrix multiplication kernels + +This system can be used for profiling different matrix multiplication kernels. +Those can be chosen with the `MULT_KERN` variable in `system.make`. + +The additional coordinate files `si_XYZ.xtl` can be used to test weak scaling and +would work well for increasing the number of nodes: `si_222.xtl` is the same as `coords.dat` +and has 64 atoms. This means it would run well on anywhere from 2MPI/4OpenMP to 8MPI/1OpenMP. +With the rest of the `xtl` files, we double the number of atoms each time, and would need +to double the number of processes. \ No newline at end of file diff --git a/benchmarks/matrix_multiply/si_222.xtl b/benchmarks/matrix_multiply/si_222.xtl new file mode 100644 index 000000000..329bfea1a --- /dev/null +++ b/benchmarks/matrix_multiply/si_222.xtl @@ -0,0 +1,69 @@ + 20.525067 0.000000 0.000000 + 0.000000 20.525067 0.000000 + 0.000000 0.000000 20.525067 +64 + 0.00000 0.00000 0.00000 1 T T T + 0.00000 0.25000 0.25000 1 T T T + 0.25000 0.25000 0.00000 1 T T T + 0.25000 0.00000 0.25000 1 T T T + 0.37500 0.12500 0.37500 1 T T T + 0.12500 0.12500 0.12500 1 T T T + 0.12500 0.37500 0.37500 1 T T T + 0.37500 0.37500 0.12500 1 T T T + 0.00000 0.00000 0.50000 1 T T T + 0.00000 0.25000 0.75000 1 T T T + 0.25000 0.25000 0.50000 1 T T T + 0.25000 0.00000 0.75000 1 T T T + 0.37500 0.12500 0.87500 1 T T T + 0.12500 0.12500 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