1 argument 1 = sogga_h2o.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7start sogga_h2o 8title "sogga_h2o" 9 10geometry units angstroms 11 O 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.956914 13 H 0.926363 0.000000 -0.239868 14end 15 16basis 17 H library 6-31+G* 18 O library 6-31+G* 19end 20 21dft 22 iterations 50 23 print intermediate energy info 24 xc sogga 25 decomp 26 grid lebedev 99 14 27 direct 28end 29task dft 30================================================================================ 31 32 33 34 35 36 37 Northwest Computational Chemistry Package (NWChem) 6.1 38 ------------------------------------------------------ 39 40 41 Environmental Molecular Sciences Laboratory 42 Pacific Northwest National Laboratory 43 Richland, WA 99352 44 45 Copyright (c) 1994-2010 46 Pacific Northwest National Laboratory 47 Battelle Memorial Institute 48 49 NWChem is an open-source computational chemistry package 50 distributed under the terms of the 51 Educational Community License (ECL) 2.0 52 A copy of the license is included with this distribution 53 in the LICENSE.TXT file 54 55 ACKNOWLEDGMENT 56 -------------- 57 58 This software and its documentation were developed at the 59 EMSL at Pacific Northwest National Laboratory, a multiprogram 60 national laboratory, operated for the U.S. Department of Energy 61 by Battelle under Contract Number DE-AC05-76RL01830. Support 62 for this work was provided by the Department of Energy Office 63 of Biological and Environmental Research, Office of Basic 64 Energy Sciences, and the Office of Advanced Scientific Computing. 65 66 67 Job information 68 --------------- 69 70 hostname = orion 71 program = ../../../bin/LINUX64/nwchem 72 date = Thu Feb 2 10:57:12 2012 73 74 compiled = Thu_Feb_02_10:21:16_2012 75 source = /home/niri/nwchem/nwchem-trunk 76 nwchem branch = Development 77 input = sogga_h2o.nw 78 prefix = sogga_h2o. 79 data base = ./sogga_h2o.db 80 status = startup 81 nproc = 4 82 time left = -1s 83 84 85 86 Memory information 87 ------------------ 88 89 heap = 13107201 doubles = 100.0 Mbytes 90 stack = 13107201 doubles = 100.0 Mbytes 91 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 92 total = 52428802 doubles = 400.0 Mbytes 93 verify = yes 94 hardfail = no 95 96 97 Directory information 98 --------------------- 99 100 0 permanent = . 101 0 scratch = . 102 103 104 105 106 NWChem Input Module 107 ------------------- 108 109 110 sogga_h2o 111 --------- 112 113 Scaling coordinates for geometry "geometry" by 1.889725989 114 (inverse scale = 0.529177249) 115 116 C2V symmetry detected 117 118 ------ 119 auto-z 120 ------ 121 122 123 Geometry "geometry" -> "" 124 ------------------------- 125 126 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 127 128 No. Tag Charge X Y Z 129 ---- ---------------- ---------- -------------- -------------- -------------- 130 1 O 8.0000 0.00000000 0.00000000 0.11714535 131 2 H 1.0000 0.75670925 0.00000000 -0.46858141 132 3 H 1.0000 -0.75670925 0.00000000 -0.46858141 133 134 Atomic Mass 135 ----------- 136 137 O 15.994910 138 H 1.007825 139 140 141 Effective nuclear repulsion energy (a.u.) 9.1977189738 142 143 Nuclear Dipole moment (a.u.) 144 ---------------------------- 145 X Y Z 146 ---------------- ---------------- ---------------- 147 0.0000000000 0.0000000000 0.0000000000 148 149 Symmetry information 150 -------------------- 151 152 Group name C2v 153 Group number 16 154 Group order 4 155 No. of unique centers 2 156 157 Symmetry unique atoms 158 159 1 2 160 161 162 163 Z-matrix (autoz) 164 -------- 165 166 Units are Angstrom for bonds and degrees for angles 167 168 Type Name I J K L M Value 169 ----------- -------- ----- ----- ----- ----- ----- ---------- 170 1 Stretch 1 2 0.95691 171 2 Stretch 1 3 0.95691 172 3 Bend 2 1 3 104.51706 173 174 175 XYZ format geometry 176 ------------------- 177 3 178 geometry 179 O 0.00000000 0.00000000 0.11714535 180 H 0.75670925 0.00000000 -0.46858141 181 H -0.75670925 0.00000000 -0.46858141 182 183 ============================================================================== 184 internuclear distances 185 ------------------------------------------------------------------------------ 186 center one | center two | atomic units | angstroms 187 ------------------------------------------------------------------------------ 188 2 H | 1 O | 1.80831 | 0.95691 189 3 H | 1 O | 1.80831 | 0.95691 190 ------------------------------------------------------------------------------ 191 number of included internuclear distances: 2 192 ============================================================================== 193 194 195 196 ============================================================================== 197 internuclear angles 198 ------------------------------------------------------------------------------ 199 center 1 | center 2 | center 3 | degrees 200 ------------------------------------------------------------------------------ 201 2 H | 1 O | 3 H | 104.52 202 ------------------------------------------------------------------------------ 203 number of included internuclear angles: 1 204 ============================================================================== 205 206 207 208 library name resolved from: environment 209 library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/> 210 211 Basis "ao basis" -> "" (cartesian) 212 ----- 213 H (Hydrogen) 214 ------------ 215 Exponent Coefficients 216 -------------- --------------------------------------------------------- 217 1 S 1.87311370E+01 0.033495 218 1 S 2.82539370E+00 0.234727 219 1 S 6.40121700E-01 0.813757 220 221 2 S 1.61277800E-01 1.000000 222 223 O (Oxygen) 224 ---------- 225 Exponent Coefficients 226 -------------- --------------------------------------------------------- 227 1 S 5.48467170E+03 0.001831 228 1 S 8.25234950E+02 0.013950 229 1 S 1.88046960E+02 0.068445 230 1 S 5.29645000E+01 0.232714 231 1 S 1.68975700E+01 0.470193 232 1 S 5.79963530E+00 0.358521 233 234 2 S 1.55396160E+01 -0.110778 235 2 S 3.59993360E+00 -0.148026 236 2 S 1.01376180E+00 1.130767 237 238 3 P 1.55396160E+01 0.070874 239 3 P 3.59993360E+00 0.339753 240 3 P 1.01376180E+00 0.727159 241 242 4 S 2.70005800E-01 1.000000 243 244 5 P 2.70005800E-01 1.000000 245 246 6 S 8.45000000E-02 1.000000 247 248 7 P 8.45000000E-02 1.000000 249 250 8 D 8.00000000E-01 1.000000 251 252 253 254 Summary of "ao basis" -> "" (cartesian) 255 ------------------------------------------------------------------------------ 256 Tag Description Shells Functions and Types 257 ---------------- ------------------------------ ------ --------------------- 258 H 6-31+G* 2 2 2s 259 O 6-31+G* 8 19 4s3p1d 260 261 262 263 NWChem DFT Module 264 ----------------- 265 266 267 sogga_h2o 268 269 270 Caching 1-el integrals 271 272 General Information 273 ------------------- 274 SCF calculation type: DFT 275 Wavefunction type: closed shell. 276 No. of atoms : 3 277 No. of electrons : 10 278 Alpha electrons : 5 279 Beta electrons : 5 280 Charge : 0 281 Spin multiplicity: 1 282 Use of symmetry is: on ; symmetry adaption is: on 283 Maximum number of iterations: 50 284 This is a Direct SCF calculation. 285 AO basis - number of functions: 23 286 number of shells: 12 287 Convergence on energy requested: 1.00D-06 288 Convergence on density requested: 1.00D-05 289 Convergence on gradient requested: 5.00D-04 290 291 XC Information 292 -------------- 293 SOGGA Method XC Functional 294 SOGGA gradient correction 1.000 295 Perdew 1991 LDA Correlation Functional 1.000 local 296 PerdewBurkeErnz. Correlation Functional 1.000 non-local 297 298 Grid Information 299 ---------------- 300 Grid used for XC integration: lebedev 301 Radial quadrature: Mura-Knowles 302 Angular quadrature: Lebedev. 303 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 304 --- ---------- --------- --------- --------- 305 O 0.60 99 5.0 590 306 H 0.35 99 6.0 590 307 Grid pruning is: on 308 Number of quadrature shells: 198 309 Spatial weights used: Erf1 310 311 Convergence Information 312 ----------------------- 313 Convergence aids based upon iterative change in 314 total energy or number of iterations. 315 Levelshifting, if invoked, occurs when the 316 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 317 DIIS, if invoked, will attempt to extrapolate 318 using up to (NFOCK): 10 stored Fock matrices. 319 320 Damping( 0%) Levelshifting(0.5) DIIS 321 --------------- ------------------- --------------- 322 dE on: start ASAP start 323 dE off: 2 iters 50 iters 50 iters 324 325 326 Screening Tolerance Information 327 ------------------------------- 328 Density screening/tol_rho: 1.00D-10 329 AO Gaussian exp screening on grid/accAOfunc: 14 330 CD Gaussian exp screening on grid/accCDfunc: 20 331 XC Gaussian exp screening on grid/accXCfunc: 20 332 Schwarz screening/accCoul: 1.00D-08 333 334 335 Superposition of Atomic Density Guess 336 ------------------------------------- 337 338 Sum of atomic energies: -75.75320674 339 340 Non-variational initial energy 341 ------------------------------ 342 343 Total energy = -75.922816 344 1-e energy = -121.661700 345 2-e energy = 36.541164 346 HOMO = -0.479041 347 LUMO = 0.081060 348 349 350 Symmetry analysis of molecular orbitals - initial 351 ------------------------------------------------- 352 353 Numbering of irreducible representations: 354 355 1 a1 2 a2 3 b1 4 b2 356 357 Orbital symmetries: 358 359 1 a1 2 a1 3 b1 4 a1 5 b2 360 6 a1 7 b1 8 a1 9 b2 10 b1 361 11 a1 12 b1 13 a1 14 b1 15 b2 362 363 Time after variat. SCF: 0.1 364 Time prior to 1st pass: 0.1 365 366 Grid_pts file = ./sogga_h2o.gridpts.0 367 Record size in doubles = 12289 No. of grid_pts per rec = 3070 368 Max. records in memory = 12 Max. recs in file = 69702 369 370 371 Memory utilization after 1st SCF pass: 372 Heap Space remaining (MW): 12.96 12958078 373 Stack Space remaining (MW): 13.11 13106962 374 375 convergence iter energy DeltaE RMS-Dens Diis-err time 376 ---------------- ----- ----------------- --------- --------- --------- ------ 377 d= 0,ls=0.0,diis 1 -75.9741161535 -8.52D+01 3.77D-02 4.90D-01 0.2 378 d= 0,ls=0.0,diis 2 -75.9061655491 6.80D-02 2.33D-02 1.16D+00 0.2 379 d= 0,ls=0.0,diis 3 -76.0131705059 -1.07D-01 3.34D-03 3.81D-02 0.2 380 d= 0,ls=0.0,diis 4 -76.0166765928 -3.51D-03 4.56D-04 3.37D-04 0.3 381 d= 0,ls=0.0,diis 5 -76.0167111654 -3.46D-05 2.60D-05 2.67D-07 0.3 382 d= 0,ls=0.0,diis 6 -76.0167112000 -3.46D-08 3.96D-06 3.93D-08 0.4 383 384 385 Total DFT energy = -76.016711200026 386 One electron energy = -122.807824693351 387 Coulomb energy = 46.483477411929 388 Exchange energy = -8.565017577190 389 Correlation energy = -0.325065315214 390 Nuclear repulsion energy = 9.197718973800 391 392 Numeric. integr. density = 10.000000306513 393 394 Total iterative time = 0.3s 395 396 397 398 Occupations of the irreducible representations 399 ---------------------------------------------- 400 401 irrep alpha beta 402 -------- -------- -------- 403 a1 3.0 3.0 404 a2 0.0 0.0 405 b1 1.0 1.0 406 b2 1.0 1.0 407 408 409 DFT Final Molecular Orbital Analysis 410 ------------------------------------ 411 412 Vector 1 Occ=2.000000D+00 E=-1.870357D+01 Symmetry=a1 413 MO Center= 2.0D-18, 3.8D-21, 1.2D-01, r^2= 1.5D-02 414 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 415 ----- ------------ --------------- ----- ------------ --------------- 416 1 0.991709 1 O s 417 418 Vector 2 Occ=2.000000D+00 E=-9.306609D-01 Symmetry=a1 419 MO Center= -4.2D-17, -1.2D-17, -9.9D-02, r^2= 5.0D-01 420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 421 ----- ------------ --------------- ----- ------------ --------------- 422 2 0.467333 1 O s 6 0.432683 1 O s 423 1 -0.208734 1 O s 424 425 Vector 3 Occ=2.000000D+00 E=-4.847026D-01 Symmetry=b1 426 MO Center= -4.2D-17, 2.0D-33, -9.9D-02, r^2= 7.7D-01 427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 428 ----- ------------ --------------- ----- ------------ --------------- 429 3 0.527261 1 O px 7 0.269307 1 O px 430 20 0.238020 2 H s 22 -0.238020 3 H s 431 432 Vector 4 Occ=2.000000D+00 E=-3.334415D-01 Symmetry=a1 433 MO Center= 6.1D-18, -2.5D-17, 2.2D-01, r^2= 7.3D-01 434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 435 ----- ------------ --------------- ----- ------------ --------------- 436 5 0.556928 1 O pz 9 0.337895 1 O pz 437 6 0.320182 1 O s 2 0.194137 1 O s 438 439 Vector 5 Occ=2.000000D+00 E=-2.556544D-01 Symmetry=b2 440 MO Center= 3.4D-17, 3.1D-17, 9.6D-02, r^2= 7.2D-01 441 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 442 ----- ------------ --------------- ----- ------------ --------------- 443 4 0.638763 1 O py 8 0.436699 1 O py 444 445 Vector 6 Occ=0.000000D+00 E= 1.623344D-02 Symmetry=a1 446 MO Center= -1.1D-15, -5.5D-17, -6.5D-01, r^2= 3.1D+00 447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 448 ----- ------------ --------------- ----- ------------ --------------- 449 10 1.220871 1 O s 6 -1.025259 1 O s 450 13 -0.418137 1 O pz 9 0.256108 1 O pz 451 5 0.243778 1 O pz 452 453 Vector 7 Occ=0.000000D+00 E= 1.047107D-01 Symmetry=b1 454 MO Center= 3.3D-16, 1.7D-17, -2.0D-01, r^2= 3.9D+00 455 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 456 ----- ------------ --------------- ----- ------------ --------------- 457 11 0.806806 1 O px 7 -0.607822 1 O px 458 21 0.474250 2 H s 23 -0.474250 3 H s 459 3 -0.373921 1 O px 460 461 Vector 8 Occ=0.000000D+00 E= 1.498214D-01 Symmetry=b2 462 MO Center= -8.5D-19, -9.4D-21, 1.2D-01, r^2= 4.7D+00 463 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 464 ----- ------------ --------------- ----- ------------ --------------- 465 12 1.192506 1 O py 8 -0.451247 1 O py 466 4 -0.284494 1 O py 467 468 Vector 9 Occ=0.000000D+00 E= 1.509125D-01 Symmetry=a1 469 MO Center= 4.0D-16, 4.3D-19, 8.7D-01, r^2= 4.3D+00 470 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 471 ----- ------------ --------------- ----- ------------ --------------- 472 13 1.298789 1 O pz 6 -0.697389 1 O s 473 21 0.427304 2 H s 23 0.427304 3 H s 474 9 -0.301273 1 O pz 5 -0.197179 1 O pz 475 476 Vector 10 Occ=0.000000D+00 E= 1.930931D-01 Symmetry=b1 477 MO Center= -3.7D-14, 4.9D-19, 3.0D-01, r^2= 4.0D+00 478 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 479 ----- ------------ --------------- ----- ------------ --------------- 480 21 -1.818096 2 H s 23 1.818096 3 H s 481 11 1.591977 1 O px 7 0.483273 1 O px 482 3 0.219362 1 O px 20 -0.176114 2 H s 483 22 0.176114 3 H s 484 485 Vector 11 Occ=0.000000D+00 E= 2.302016D-01 Symmetry=a1 486 MO Center= 3.8D-14, -1.2D-17, -5.2D-01, r^2= 3.7D+00 487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 488 ----- ------------ --------------- ----- ------------ --------------- 489 10 3.340171 1 O s 21 -2.420114 2 H s 490 23 -2.420114 3 H s 13 -1.156743 1 O pz 491 6 0.816546 1 O s 9 -0.606463 1 O pz 492 5 -0.241173 1 O pz 20 -0.180682 2 H s 493 22 -0.180682 3 H s 494 495 Vector 12 Occ=0.000000D+00 E= 9.132782D-01 Symmetry=b1 496 MO Center= 8.9D-16, 2.0D-18, -3.5D-01, r^2= 1.9D+00 497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 498 ----- ------------ --------------- ----- ------------ --------------- 499 21 1.817476 2 H s 23 -1.817476 3 H s 500 11 -0.807764 1 O px 20 -0.731198 2 H s 501 22 0.731198 3 H s 3 0.640342 1 O px 502 7 -0.557431 1 O px 16 0.377874 1 O dxz 503 504 Vector 13 Occ=0.000000D+00 E= 1.003637D+00 Symmetry=a1 505 MO Center= -8.3D-16, -2.7D-17, -4.0D-01, r^2= 1.8D+00 506 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 507 ----- ------------ --------------- ----- ------------ --------------- 508 21 2.017438 2 H s 23 2.017438 3 H s 509 6 -1.969227 1 O s 10 -1.726154 1 O s 510 9 1.123612 1 O pz 2 0.781510 1 O s 511 5 -0.768220 1 O pz 20 -0.527768 2 H s 512 22 -0.527768 3 H s 13 0.462958 1 O pz 513 514 Vector 14 Occ=0.000000D+00 E= 1.060892D+00 Symmetry=b1 515 MO Center= -4.4D-16, -6.4D-31, 3.1D-01, r^2= 1.8D+00 516 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 517 ----- ------------ --------------- ----- ------------ --------------- 518 7 1.606554 1 O px 11 -0.837038 1 O px 519 3 -0.762535 1 O px 20 -0.450345 2 H s 520 22 0.450345 3 H s 16 0.328833 1 O dxz 521 21 0.290744 2 H s 23 -0.290744 3 H s 522 523 Vector 15 Occ=0.000000D+00 E= 1.065880D+00 Symmetry=b2 524 MO Center= 3.0D-19, 4.9D-16, 1.0D-01, r^2= 1.8D+00 525 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 526 ----- ------------ --------------- ----- ------------ --------------- 527 8 1.459759 1 O py 4 -0.972268 1 O py 528 12 -0.714028 1 O py 529 530 531 center of mass 532 -------------- 533 x = 0.00000000 y = 0.00000000 z = 0.09749815 534 535 moments of inertia (a.u.) 536 ------------------ 537 2.193095372038 0.000000000000 0.000000000000 538 0.000000000000 6.314743204129 0.000000000000 539 0.000000000000 0.000000000000 4.121647832091 540 541 Multipole analysis of the density 542 --------------------------------- 543 544 L x y z total alpha beta nuclear 545 - - - - ----- ----- ---- ------- 546 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 547 548 1 1 0 0 0.000000 0.000000 0.000000 0.000000 549 1 0 1 0 0.000000 0.000000 0.000000 0.000000 550 1 0 0 1 -0.890625 -0.445313 -0.445313 0.000000 551 552 2 2 0 0 -3.315270 -3.702458 -3.702458 4.089646 553 2 1 1 0 0.000000 0.000000 0.000000 0.000000 554 2 1 0 1 0.000000 0.000000 0.000000 0.000000 555 2 0 2 0 -5.962765 -2.981382 -2.981382 0.000000 556 2 0 1 1 0.000000 0.000000 0.000000 0.000000 557 2 0 0 2 -4.878819 -3.419526 -3.419526 1.960233 558 559 560 Task times cpu: 0.4s wall: 1.1s 561 562 563 NWChem Input Module 564 ------------------- 565 566 567 Summary of allocated global arrays 568----------------------------------- 569 No active global arrays 570 571 572 573 GA Statistics for process 0 574 ------------------------------ 575 576 create destroy get put acc scatter gather read&inc 577calls: 158 158 2139 515 1068 0 0 0 578number of processes/call 1.40e+00 1.23e+00 1.24e+00 0.00e+00 0.00e+00 579bytes total: 1.79e+06 4.15e+05 9.99e+05 0.00e+00 0.00e+00 0.00e+00 580bytes remote: 5.44e+05 8.63e+04 3.05e+05 0.00e+00 0.00e+00 0.00e+00 581Max memory consumed for GA by this process: 109768 bytes 582 583MA_summarize_allocated_blocks: starting scan ... 584MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 585MA usage statistics: 586 587 allocation statistics: 588 heap stack 589 ---- ----- 590 current number of blocks 0 0 591 maximum number of blocks 23 51 592 current total bytes 0 0 593 maximum total bytes 1192856 22510520 594 maximum total K-bytes 1193 22511 595 maximum total M-bytes 2 23 596 597 598 CITATION 599 -------- 600 Please cite the following reference when publishing 601 results obtained with NWChem: 602 603 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 604 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 605 E. Apra, T.L. Windus, W.A. de Jong 606 "NWChem: a comprehensive and scalable open-source 607 solution for large scale molecular simulations" 608 Comput. Phys. Commun. 181, 1477 (2010) 609 doi:10.1016/j.cpc.2010.04.018 610 611 AUTHORS & CONTRIBUTORS 612 ---------------------- 613 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 614 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 615 J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, 616 Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, 617 J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, 618 M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, 619 E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 620 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 621 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 622 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 623 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 624 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 625 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 626 627 Total times cpu: 0.4s wall: 2.4s 628