Analysing data in: HECToR/phase3 Number of high usage codes: 10 Cores per node: 32.0 Started at: 2011-11-14 Finished at: 2014-03-24 CPUh by job size (in cores) Code 96 384 1536 3072 6144 12288 24756 118080 <96.0000 cores <384.0000 cores <1536.0000 cores <3072.0000 cores <6144.0000 cores <12288.0000 cores <24756.0000 cores <118080.0000 cores ==== ===== ===== ===== ===== ===== ===== ===== ===== VASP 12368544.0000 91894400.0000 77880160.0000 26746144.0000 26185312.0000 4852320.0000 3962624.0000 168960.0000 cp2k 3155744.0000 19802720.0000 39541888.0000 11296096.0000 6689440.0000 8011616.0000 805120.0000 740608.0000 Unified Model 14349376.0000 33797472.0000 12945984.0000 2785408.0000 11195936.0000 5089696.0000 301632.0000 313344.0000 CASTEP 3571360.0000 20120352.0000 32624224.0000 6208000.0000 3221152.0000 2646464.0000 2408224.0000 120160.0000 Gromacs 3757792.0000 17589184.0000 41519360.0000 2091104.0000 1150976.0000 8192.0000 0.0000 0.0000 DL_POLY 2029504.0000 4243872.0000 5157568.0000 1662528.0000 2426080.0000 2159744.0000 3533952.0000 28932448.0000 MITgcm 17897088.0000 8866240.0000 15775904.0000 618944.0000 49152.0000 8960.0000 0.0000 0.0000 PDNS3D 12416.0000 550208.0000 2705760.0000 1775904.0000 7115648.0000 3701824.0000 16760384.0000 30016.0000 NEMO 40832.0000 2786240.0000 8365216.0000 11152608.0000 1126688.0000 1786688.0000 2824960.0000 0.0000 CRYSTAL 943136.0000 3411520.0000 4438464.0000 2452928.0000 5213920.0000 6405056.0000 1396896.0000 309504.0000 NAMD 613280.0000 7609888.0000 9433568.0000 2468512.0000 1814720.0000 83200.0000 0.0000 0.0000 Hydra 12192.0000 1550688.0000 13001120.0000 5269152.0000 1121088.0000 273152.0000 0.0000 0.0000 SENGA 192.0000 0.0000 6912.0000 190464.0000 164864.0000 2434848.0000 8025024.0000 9942592.0000 HiPSTAR 416.0000 52992.0000 462016.0000 3043168.0000 2278080.0000 8788896.0000 1050656.0000 3302816.0000 ChemShell 56928.0000 1446400.0000 12898912.0000 337408.0000 1525120.0000 784352.0000 1457728.0000 0.0000 GS2 40576.0000 515936.0000 6585984.0000 7334144.0000 2213632.0000 1476960.0000 219968.0000 86400.0000 OpenFOAM 360512.0000 1279136.0000 8514208.0000 4358528.0000 2679552.0000 1146880.0000 0.0000 0.0000 ONETEP 747200.0000 5433024.0000 7339328.0000 824128.0000 207680.0000 58752.0000 634368.0000 0.0000 LAMMPS 406336.0000 2793792.0000 9137824.0000 615936.0000 427520.0000 84992.0000 1245184.0000 0.0000 NWChem 873344.0000 4020544.0000 4434464.0000 1059776.0000 3710976.0000 0.0000 16384.0000 0.0000 Fluidity 726368.0000 2141472.0000 7352128.0000 954176.0000 612224.0000 453632.0000 49152.0000 0.0000 CASINO 17984.0000 148096.0000 1445760.0000 1144832.0000 5998080.0000 1966080.0000 545216.0000 0.0000 NECI 50560.0000 1809408.0000 4993024.0000 3564544.0000 131072.0000 16384.0000 32768.0000 0.0000 WRF 341504.0000 1858720.0000 3436704.0000 1573376.0000 653760.0000 142176.0000 114688.0000 32768.0000 Amber 2260896.0000 4569792.0000 78624.0000 8256.0000 0.0000 0.0000 0.0000 0.0000 incompact3d 672.0000 97600.0000 646912.0000 1712704.0000 1618560.0000 1863104.0000 679584.0000 0.0000 Oasis 5184.0000 2096032.0000 3488864.0000 33792.0000 0.0000 0.0000 0.0000 0.0000 Quantum Espresso 874464.0000 1352416.0000 2482656.0000 410848.0000 28608.0000 174080.0000 0.0000 0.0000 GAMESS 36544.0000 646496.0000 2345920.0000 1028096.0000 208896.0000 0.0000 0.0000 0.0000 Code_Saturne 608.0000 62720.0000 224736.0000 61440.0000 106496.0000 385024.0000 1081344.0000 2146304.0000 FVCOM 27072.0000 61216.0000 885760.0000 292864.0000 0.0000 0.0000 0.0000 0.0000 DL_MESO 288288.0000 27648.0000 604160.0000 227328.0000 45056.0000 0.0000 0.0000 0.0000 HemeLB 3104.0000 24960.0000 246688.0000 364800.0000 24576.0000 24576.0000 229376.0000 65536.0000 EPOCH 64.0000 7872.0000 356864.0000 61440.0000 110592.0000 147456.0000 147456.0000 0.0000 Nektar++ 0.0000 0.0000 0.0000 20864.0000 232000.0000 16384.0000 0.0000 0.0000 Molpro 416.0000 320.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Cray Testing 64.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 CHROMA 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ELMFIRE 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 SimVascular 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Unknown 12903904.0000 34576736.0000 92641184.0000 52090656.0000 45656160.0000 25523424.0000 22875456.0000 27243264.0000 ---- ----- ----- ----- ----- ----- ----- ----- ----- Total 78381024.0000 275069888.0000 428913600.0000 154044288.0000 135244800.0000 80372736.0000 70283456.0000 73401952.0000 ==== ==== ==== ==== ==== ==== ==== ==== ==== Number of jobs by job size Code 96 384 1536 3072 6144 12288 24756 118080 <96.0000 cores <384.0000 cores <1536.0000 cores <3072.0000 cores <6144.0000 cores <12288.0000 cores <24756.0000 cores <118080.0000 cores ==== ===== ===== ===== ===== ===== ===== ===== ===== VASP 54663 115777 21591 1455 1488 132 56 5 cp2k 10902 17977 14034 894 445 307 11 11 Unified Model 44510 51119 4765 383 689 97 15 7 CASTEP 72751 27840 7893 448 114 63 33 2 Gromacs 12401 12476 5541 145 53 1 0 0 DL_POLY 6700 2782 1561 344 116 48 40 99 MITgcm 93584 10786 9501 65 7 1 0 0 PDNS3D 172 273 557 426 778 252 501 1 NEMO 1016 1576 3529 892 88 60 37 0 CRYSTAL 7473 6694 2034 360 491 384 40 2 NAMD 2011 9853 3231 367 430 13 0 0 Hydra 42 1628 1699 278 82 12 0 0 SENGA 5 0 7 9 22 67 105 45 HiPSTAR 10 31 112 508 203 448 34 16 ChemShell 277 2435 5552 21 35 9 5 0 GS2 505 1361 2466 625 180 51 8 3 OpenFOAM 1006 744 956 226 64 19 0 0 ONETEP 4606 4227 1194 62 23 6 4 0 LAMMPS 1326 1635 2173 39 9 2 10 0 NWChem 3334 4345 1420 95 152 0 1 0 Fluidity 2402 1347 3048 82 29 22 3 0 CASINO 246 239 686 231 308 50 9 0 NECI 194 718 722 215 6 2 2 0 WRF 1101 2110 975 220 25 14 6 1 Amber 6462 5321 38 3 0 0 0 0 incompact3d 5 79 156 139 54 34 5 0 Oasis 54 1594 1128 6 0 0 0 0 Quantum Espresso 2555 2806 928 108 7 2 0 0 GAMESS 129 656 371 180 5 0 0 0 Code_Saturne 11 41 61 20 16 27 32 19 FVCOM 144 118 176 23 0 0 0 0 DL_MESO 964 62 837 34 7 0 0 0 HemeLB 77 95 333 134 6 2 8 1 EPOCH 2 7 63 4 12 2 4 0 Nektar++ 0 0 0 7 12 2 0 0 Molpro 8 1 0 0 0 0 0 0 Cray Testing 2 0 0 0 0 0 0 0 CHROMA 0 0 0 0 0 0 0 0 ELMFIRE 0 0 0 0 0 0 0 0 SimVascular 0 0 0 0 0 0 0 0 Unknown 73797 48248 25475 6408 2718 978 457 267 ---- ----- ----- ----- ----- ----- ----- ----- ----- Total 403302 334301 122000 15204 8642 3093 1420 478 ==== ==== ==== ==== ==== ==== ==== ==== ==== Total code usage (ordered by CPUh) Code CPUh % Time Jobs % Jobs Users Mean Median ==== ========== ====== ==== ====== ===== ==== ====== VASP 244058464.0000 18.84 195167 21.97 192 1524.31 480.0000 cp2k 90043232.0000 6.95 44581 5.02 80 2191.25 608.0000 Unified Model 80778848.0000 6.23 101585 11.43 231 1672.03 224.0000 CASTEP 70919936.0000 5.47 109144 12.28 122 1839.93 512.0000 Gromacs 66116608.0000 5.10 30617 3.45 90 778.05 640.0000 DL_POLY 50145696.0000 3.87 11690 1.32 56 32590.4232000.0000 MITgcm 43216288.0000 3.34 113944 12.83 25 348.69 96.0000 PDNS3D 32652160.0000 2.52 2960 0.33 13 10062.2012544.0000 NEMO 28083232.0000 2.17 7198 0.81 34 2974.57 1376.0000 CRYSTAL 24571424.0000 1.90 17478 1.97 46 4975.80 3648.0000 NAMD 22023168.0000 1.70 15905 1.79 27 1015.84 352.0000 Hydra 21227392.0000 1.64 3741 0.42 14 1484.84 800.0000 SENGA 20764896.0000 1.60 260 0.03 4 22482.4713824.0000 HiPSTAR 18979040.0000 1.46 1362 0.15 7 10171.09 7776.0000 ChemShell 18506848.0000 1.43 8334 0.94 9 2769.92 768.0000 GS2 18473600.0000 1.43 5199 0.59 28 2801.30 1824.0000 OpenFOAM 18338816.0000 1.42 3015 0.34 25 2086.10 992.0000 ONETEP 15244480.0000 1.18 10122 1.14 28 1281.69 416.0000 LAMMPS 14711584.0000 1.14 5194 0.58 38 1855.77 480.0000 NWChem 14115488.0000 1.09 9347 1.05 61 1564.90 992.0000 Fluidity 12289152.0000 0.95 6933 0.78 18 1158.75 480.0000 CASINO 11266048.0000 0.87 1769 0.20 7 4773.83 3200.0000 NECI 10597760.0000 0.82 1859 0.21 11 1188.76 640.0000 WRF 8153696.0000 0.63 4452 0.50 32 1650.83 704.0000 Amber 6917568.0000 0.53 11824 1.33 19 136.73 96.0000 incompact3d 6619136.0000 0.51 472 0.05 5 5642.13 3616.0000 Oasis 5623872.0000 0.43 2782 0.31 11 504.84 384.0000 Quantum Espresso 5323072.0000 0.41 6406 0.72 46 1041.35 448.0000 GAMESS 4265952.0000 0.33 1341 0.15 19 1084.83 512.0000 Code_Saturne 4068672.0000 0.31 227 0.03 4 32423.1924576.0000 FVCOM 1266912.0000 0.10 461 0.05 6 1540.86 1024.0000 DL_MESO 1192480.0000 0.09 1904 0.21 10 856.16 256.0000 HemeLB 983616.0000 0.08 656 0.07 12 9408.75 1024.0000 EPOCH 831744.0000 0.06 94 0.01 4 5387.16 1024.0000 Nektar++ 269248.0000 0.02 21 0.00 1 3688.31 2752.0000 Molpro 736.0000 0.00 9 0.00 2 96.00 32.0000 Cray Testing 64.0000 0.00 2 0.00 2 32.00 0.0000 CHROMA 0.0000 0.00 0 0.00 0 0.00 0.0000 ELMFIRE 0.0000 0.00 0 0.00 0 0.00 0.0000 SimVascular 0.0000 0.00 0 0.00 0 0.00 0.0000 Unknown 313510784.0000 24.20 158348 17.82 802 6860.15 128.0000 ---- ---------- ------ ---- ------ ----- ---- ------ Total1295711744.0000 100.00 888440 100.00 1413 4958.41 992.0000 ==== ========== ====== ==== ====== ===== ==== ====== Total language usage (ordered by CPUh) Code CPUh % Time Jobs % Jobs ==== ========== ====== ==== ====== Fortran 865920288.0000 66.83 681170 76.67 C 70185344.0000 5.42 30846 3.47 C++ 56535296.0000 4.36 26039 2.93 Unknown 313510784.0000 24.20 158348 17.82 ---- ---------- ------ ---- ------ Total1295711744.0000 100.00 888440 100.00 ==== ========== ====== ==== ====== Total language usage (ordered by CPUh) Code CPUh % Time Jobs % Jobs ==== ========== ====== ==== ====== MPI 622846560.0000 48.07 503673 56.69 MPI+OpenMP 280492928.0000 21.65 114548 12.89 MPI+SharedMem 70919936.0000 5.47 109144 12.28 DMAPP 18381440.0000 1.42 10688 1.20 None 64.0000 0.00 2 0.00 Unknown 313510784.0000 24.20 158348 17.82 ---- ---------- ------ ---- ------ Total1295711744.0000 100.00 888440 100.00 ==== ========== ====== ==== ====== Total type usage (ordered by CPUh) Code CPUh % Time Jobs % Jobs ==== ========== ====== ==== ====== Periodic Electronic Structure 450160608.0000 34.74 382898 43.10 Structured Grid 236956000.0000 18.29 237172 26.70 N-body 159914624.0000 12.34 75230 8.47 Unstructured Grid 39121376.0000 3.02 11383 1.28 CFD 39103712.0000 3.02 3275 0.37 Monte Carlo 21863808.0000 1.69 3628 0.41 QM/MM 18506848.0000 1.43 8334 0.94 Quantum Chemistry 18382176.0000 1.42 10697 1.20 Earth System Coupler 5623872.0000 0.43 2782 0.31 Lattice Boltzman 2176096.0000 0.17 2560 0.29 Particle in Cell 831744.0000 0.06 94 0.01 Test Code 64.0000 0.00 2 0.00 Lattice QCD 0.0000 0.00 0 0.00 Unknown 313510784.0000 24.20 158348 17.82 ---- ---------- ------ ---- ------ Total1295711744.0000 100.00 888440 100.00 ==== ========== ====== ==== ====== Total research area usage (ordered by CPUh) Code CPUh % Time Jobs % Jobs ==== ========== ====== ==== ====== Materials Science 526283936.0000 40.62 401551 45.20 Climate/Ocean Modelling 179412000.0000 13.85 237355 26.72 Computational Fluid Dynamics 102154464.0000 7.88 11798 1.33 Biomolecular Simulation 95057344.0000 7.34 58346 6.57 Chemistry 47486784.0000 3.66 20890 2.35 Combustion Modelling 20764896.0000 1.60 260 0.03 Plasma Science 19305344.0000 1.49 5293 0.60 Mesoscale Simulation 1192480.0000 0.09 1904 0.21 Medical Physics 983616.0000 0.08 656 0.07 Internal Service Use 64.0000 0.00 2 0.00 Particle Physics 0.0000 0.00 0 0.00 Unknown 313510784.0000 24.20 158348 17.82 ---- ---------- ------ ---- ------ Total1295711744.0000 100.00 888440 100.00 ==== ========== ====== ==== ====== Undefined executables with usage greater than 0.50% of total CPUh: Code CPUh % Time ==== ========== ====== a.out 13877760.0000 1.07 gpaw-python 9306368.0000 0.72 klmc 8757056.0000 0.68 edns_new.x 8230016.0000 0.64 cpmd.x 6780576.0000 0.52 cgles 6714272.0000 0.52 ---- ---------- ------ Total 53666048.0000 4.14 ==== ========== ======