argument 1 = ./tce_cuda/tce_cuda.nw ============================== echo of input deck ============================== # # Test for CCSD[T] & CCDS(T) codes in the TCE module # Reference data obtained by an independent code are # # CCSD(T) -0.21632467284 # CCSD[T] -0.21640986353 # # in units of hartree. # # The (T) & [T] codes and the reference data have been # provided by Alex A. Auer (University of Waterloo) # start tce_ccsd_t_h2o echo geometry units bohr O 0.00000000 0.00000000 0.22138519 H 0.00000000 -1.43013023 -0.88554075 H 0.00000000 1.43013023 -0.88554075 end basis spherical H library cc-pVDZ O library cc-pVDZ end scf thresh 1.0e-10 tol2e 1.0e-10 singlet rhf end tce ccsd(t) io ga cuda 1 end task tce energy ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.3 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2012 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = gpu019.local program = /people/d3y133/nwchem-6.3/bin/LINUX64/nwchem date = Thu Apr 4 14:55:24 2013 compiled = Wed_Apr_03_23:34:37_2013 source = /people/d3y133/nwchem-6.3 nwchem branch = 6.3 nwchem revision = 23958 ga revision = 10322 input = ./tce_cuda/tce_cuda.nw prefix = tce_ccsd_t_h2o. data base = ./tce_ccsd_t_h2o.db status = startup nproc = 8 time left = -1s Memory information ------------------ heap = 13107201 doubles = 100.0 Mbytes stack = 13107201 doubles = 100.0 Mbytes global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- C2V symmetry detected ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22138519 2 H 1.0000 1.43013023 0.00000000 -0.88554075 3 H 1.0000 -1.43013023 0.00000000 -0.88554075 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.1968845623 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95700 2 Stretch 1 3 0.95700 3 Bend 2 1 3 104.52000 XYZ format geometry ------------------- 3 geometry O 0.00000000 0.00000000 0.11715200 H 0.75679238 0.00000000 -0.46860802 H -0.75679238 0.00000000 -0.46860802 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | a.u. ------------------------------------------------------------------------------ 2 H | 1 O | 1.80847 | 1.80847 3 H | 1 O | 1.80847 | 1.80847 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 104.52 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Basis "ao basis" -> "" (spherical) ----- H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 2 S 1.22000000E-01 1.000000 3 P 7.27000000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.17200000E+04 0.000710 1 S 1.75900000E+03 0.005470 1 S 4.00800000E+02 0.027837 1 S 1.13700000E+02 0.104800 1 S 3.70300000E+01 0.283062 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 2 S 1.13700000E+02 -0.025716 2 S 3.70300000E+01 -0.070924 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 3 S 3.02300000E-01 1.000000 4 P 1.77000000E+01 0.043018 4 P 3.85400000E+00 0.228913 4 P 1.04600000E+00 0.508728 5 P 2.75300000E-01 1.000000 6 D 1.18500000E+00 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H cc-pVDZ 3 5 2s1p O cc-pVDZ 6 14 3s2p1d NWChem SCF Module ----------------- ao basis = "ao basis" functions = 24 atoms = 3 closed shells = 5 open shells = 0 charge = 0.00 wavefunction = RHF input vectors = atomic output vectors = ./tce_ccsd_t_h2o.movecs use symmetry = T symmetry adapt = T Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- H cc-pVDZ 3 5 2s1p O cc-pVDZ 6 14 3s2p1d Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 Forming initial guess at 1.2s Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -75.76222910 Non-variational initial energy ------------------------------ Total energy = -75.926598 1-e energy = -121.777341 2-e energy = 36.653859 HOMO = -0.469523 LUMO = 0.091436 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a2 15 b2 Starting SCF solution at 1.3s ---------------------------------------------- Quadratically convergent ROHF Convergence threshold : 1.000E-10 Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- #quartets = 1.953D+03 #integrals = 1.482D+04 #direct = 0.0% #cached =100.0% Integral file = ./tce_ccsd_t_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = ******** No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -75.9919313494 8.32D-01 3.68D-01 0.5 2 -76.0245328052 1.73D-01 7.81D-02 0.5 3 -76.0267916568 1.46D-02 6.36D-03 0.5 4 -76.0268078571 3.41D-05 1.89D-05 0.6 5 -76.0268078572 2.09D-10 1.15D-10 0.6 6 -76.0268078572 2.83D-12 1.13D-12 0.7 Final RHF results ------------------ Total SCF energy = -76.026807857236 One-electron energy = -123.154586049232 Two-electron energy = 37.930893629698 Nuclear repulsion energy = 9.196884562298 Time for solution = 0.3s Symmetry analysis of molecular orbitals - final ----------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a2 15 b2 Final eigenvalues ----------------- 1 1 -20.5504 2 -1.3368 3 -0.6994 4 -0.5666 5 -0.4932 6 0.1856 7 0.2563 8 0.7895 9 0.8545 10 1.1635 11 1.2004 12 1.2533 13 1.4446 14 1.4763 15 1.6748 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.336810D+00 Symmetry=a1 MO Center= 5.0D-16, 5.1D-17, -5.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.442847 1 O s 3 0.375524 1 O s 15 0.193713 2 H s 20 0.193713 3 H s Vector 3 Occ=2.000000D+00 E=-6.994436D-01 Symmetry=b1 MO Center= -4.5D-16, 3.5D-17, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.490008 1 O px 15 0.328055 2 H s 20 -0.328055 3 H s 7 0.221765 1 O px Vector 4 Occ=2.000000D+00 E=-5.666047D-01 Symmetry=a1 MO Center= 7.2D-17, -2.2D-33, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.545529 1 O pz 9 0.365329 1 O pz 3 0.349885 1 O s 15 -0.206362 2 H s 20 -0.206362 3 H s 2 0.150410 1 O s Vector 5 Occ=2.000000D+00 E=-4.931619D-01 Symmetry=b2 MO Center= 4.9D-17, -4.7D-17, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.631158 1 O py 8 0.495642 1 O py Vector 6 Occ=0.000000D+00 E= 1.856128D-01 Symmetry=a1 MO Center= -9.1D-17, 6.0D-18, -6.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.003062 1 O s 16 -0.829439 2 H s 21 -0.829439 3 H s 9 -0.336808 1 O pz 6 -0.190376 1 O pz Vector 7 Occ=0.000000D+00 E= 2.562882D-01 Symmetry=b1 MO Center= 1.7D-16, -9.0D-17, -6.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.444952 2 H s 21 -1.444952 3 H s 7 -0.671020 1 O px 4 -0.283072 1 O px Vector 8 Occ=0.000000D+00 E= 7.895205D-01 Symmetry=b1 MO Center= 2.0D-16, -5.3D-19, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.944396 2 H s 20 -0.944396 3 H s 16 -0.685542 2 H s 21 0.685542 3 H s 7 -0.461871 1 O px 4 -0.267872 1 O px 19 -0.153045 2 H pz 24 0.153045 3 H pz Vector 9 Occ=0.000000D+00 E= 8.545358D-01 Symmetry=a1 MO Center= 8.8D-17, -1.1D-17, -4.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.787221 2 H s 20 0.787221 3 H s 16 -0.547465 2 H s 21 -0.547465 3 H s 6 0.329172 1 O pz 3 0.319623 1 O s 17 0.296348 2 H px 22 -0.296348 3 H px 2 -0.255712 1 O s Vector 10 Occ=0.000000D+00 E= 1.163485D+00 Symmetry=a1 MO Center= -1.7D-16, 3.5D-18, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.279725 1 O pz 6 -0.754396 1 O pz 3 -0.750184 1 O s 15 0.547420 2 H s 20 0.547420 3 H s 19 0.250488 2 H pz 24 0.250488 3 H pz Vector 11 Occ=0.000000D+00 E= 1.200389D+00 Symmetry=b2 MO Center= 6.6D-16, -2.1D-17, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.025479 1 O py 5 0.967820 1 O py Vector 12 Occ=0.000000D+00 E= 1.253280D+00 Symmetry=b1 MO Center= -3.5D-18, 7.8D-31, 1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.764697 1 O px 16 -0.825968 2 H s 21 0.825968 3 H s 4 -0.733899 1 O px 15 -0.379694 2 H s 20 0.379694 3 H s 17 0.302681 2 H px 22 0.302681 3 H px 19 -0.186824 2 H pz 24 0.186824 3 H pz Vector 13 Occ=0.000000D+00 E= 1.444621D+00 Symmetry=a1 MO Center= -1.0D-15, -6.1D-17, -5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.739197 1 O pz 19 -0.545980 2 H pz 24 -0.545980 3 H pz 2 -0.529408 1 O s 3 0.507964 1 O s 15 0.332938 2 H s 20 0.332938 3 H s 17 -0.328827 2 H px 22 0.328827 3 H px 16 -0.209825 2 H s Vector 14 Occ=0.000000D+00 E= 1.476304D+00 Symmetry=a2 MO Center= -5.6D-17, 5.4D-18, -4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.685632 2 H py 23 -0.685632 3 H py Vector 15 Occ=0.000000D+00 E= 1.674768D+00 Symmetry=b2 MO Center= 7.2D-16, 1.6D-16, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.767191 2 H py 23 0.767191 3 H py 8 -0.633433 1 O py 11 -0.160750 1 O d -1 center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.09750368 moments of inertia (a.u.) ------------------ 2.193344434586 0.000000000000 0.000000000000 0.000000000000 6.315897898335 0.000000000000 0.000000000000 0.000000000000 4.122553463750 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 O 8 8.31 2.00 0.83 0.82 2.82 1.81 0.01 2 H 1 0.85 0.69 0.07 0.09 3 H 1 0.85 0.69 0.07 0.09 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.808895 0.000000 0.000000 2 2 0 0 -3.064509 0.000000 4.090545 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.228664 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.376016 0.000000 1.960456 Parallel integral file used 8 records with 0 large values NWChem Extensible Many-Electron Theory Module --------------------------------------------- ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). The development of this portion of the program and TCE was supported by US Department of Energy, Office of Science, Office of Basic Energy Science. TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== General Information ------------------- Number of processors : 8 Wavefunction type : Restricted Hartree-Fock No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 No. of orbitals : 48 Alpha orbitals : 24 Beta orbitals : 24 Alpha frozen cores : 0 Beta frozen cores : 0 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : singlet Number of AO functions : 24 Number of AO shells : 12 Use of symmetry is : on Symmetry adaption is : on Schwarz screening : 0.10D-09 Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles w/ perturbation Perturbative correction : (T) Max iterations : 100 Residual threshold : 0.10D-06 T(0) DIIS level shift : 0.00D+00 L(0) DIIS level shift : 0.00D+00 T(1) DIIS level shift : 0.00D+00 L(1) DIIS level shift : 0.00D+00 T(R) DIIS level shift : 0.00D+00 T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS I/O scheme : Global Array Library L-threshold : 0.10D-06 EOM-threshold : 0.10D-06 no EOMCCSD initial starts read in TCE RESTART OPTIONS READ_INT: F WRITE_INT: F READ_TA: F WRITE_TA: F READ_XA: F WRITE_XA: F READ_IN3: F WRITE_IN3: F Memory Information ------------------ Available GA space size is 209714624 doubles Available MA space size is 26212660 doubles Maximum block size 20 doubles tile_dim = 8 Block Spin Irrep Size Offset Alpha ------------------------------------------------- 1 alpha a1 3 doubles 0 1 2 alpha b1 1 doubles 3 2 3 alpha b2 1 doubles 4 3 4 beta a1 3 doubles 5 1 5 beta b1 1 doubles 8 2 6 beta b2 1 doubles 9 3 7 alpha a1 8 doubles 10 7 8 alpha a2 2 doubles 18 8 9 alpha b1 6 doubles 20 9 10 alpha b2 3 doubles 26 10 11 beta a1 8 doubles 29 7 12 beta a2 2 doubles 37 8 13 beta b1 6 doubles 39 9 14 beta b2 3 doubles 45 10 Global array virtual files algorithm will be used Parallel file system coherency ......... OK #quartets = 3.081D+03 #integrals = 2.434D+04 #direct = 0.0% #cached =100.0% Integral file = ./tce_ccsd_t_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = ******** No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Fock matrix recomputed 1-e file size = 190 1-e file name = ./tce_ccsd_t_h2o.f1 Cpu & wall time / sec 0.1 0.7 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 734976 2-e (intermediate) file name = ./tce_ccsd_t_h2o.v2i Cpu & wall time / sec 0.1 0.1 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 126194 2-e file name = ./tce_ccsd_t_h2o.v2 Cpu & wall time / sec 0.1 0.2 do_pt = F do_lam_pt = F do_cr_pt = F do_lcr_pt = F do_2t_pt = F T1-number-of-tasks 3 t1 file size = 33 t1 file name = ./tce_ccsd_t_h2o.t1 t1 file handle = -999 T2-number-of-boxes 54 t2 file size = 4006 t2 file name = ./tce_ccsd_t_h2o.t2 t2 file handle = -996 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- 1 0.1070456887774 -0.2039386873794 0.1 0.1 0.0 2 0.0294986807719 -0.2094619997097 0.1 0.1 0.0 3 0.0105763599958 -0.2121844898876 0.1 0.1 0.0 4 0.0042072568508 -0.2128564675725 0.1 0.1 0.0 5 0.0017479975767 -0.2131115135053 0.1 0.1 0.0 MICROCYCLE DIIS UPDATE: 5 5 6 0.0001880601508 -0.2132610073950 0.1 0.1 0.0 7 0.0000815201141 -0.2132697144622 0.1 0.1 0.0 8 0.0000350162322 -0.2132697376812 0.1 0.1 0.0 9 0.0000193757975 -0.2132697104826 0.1 0.1 0.0 10 0.0000103080435 -0.2132698116589 0.1 0.1 0.0 MICROCYCLE DIIS UPDATE: 10 5 11 0.0000014547614 -0.2132700135651 0.1 0.1 0.0 12 0.0000005664855 -0.2132699471935 0.1 0.1 0.0 13 0.0000002613564 -0.2132699568221 0.1 0.1 0.0 14 0.0000001403230 -0.2132699545944 0.1 0.1 0.0 15 0.0000000746381 -0.2132699540648 0.1 0.1 0.0 ----------------------------------------------------------------- Iterations converged CCSD correlation energy / hartree = -0.213269954064763 CCSD total energy / hartree = -76.240077811300793 Singles contributions Doubles contributions CCSD(T) Using CUDA CCSD(T) code You are using 1 devices per node CCSD[T] correction energy / hartree = -0.003139909174016 CCSD[T] correlation energy / hartree = -0.216409863238778 CCSD[T] total energy / hartree = -76.243217720474803 CCSD(T) correction energy / hartree = -0.003054718621780 CCSD(T) correlation energy / hartree = -0.216324672686543 CCSD(T) total energy / hartree = -76.243132529922576 Cpu & wall time / sec 17.9 24.7 Parallel integral file used 8 records with 0 large values Task times cpu: 19.7s wall: 29.8s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 2123 2123 2.13e+04 2529 5814 0 0 9232 number of processes/call 1.14e+00 1.16e+00 1.26e+00 0.00e+00 0.00e+00 bytes total: 1.29e+07 2.06e+06 2.31e+06 0.00e+00 0.00e+00 7.39e+04 bytes remote: 8.34e+06 1.11e+06 1.53e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 862944 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 18 27 current total bytes 0 0 maximum total bytes 1061264 22509456 maximum total K-bytes 1062 22510 maximum total M-bytes 2 23 NWChem Input Module ------------------- CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, F. Aquino, S. Hirata, M. T. Hackler, K. Lopata, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang Total times cpu: 19.8s wall: 30.9s