diff --git a/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.output b/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.output index 1d375b2805..bd59cb9c76 100644 --- a/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.output +++ b/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.output @@ -1,18 +1,19 @@ -refund: UserID = d3p975 -refund: SLURM Job ID = 199724 -refund: Number of nodes = 3 -refund: Number of cores per node = 3 -refund: Number of cores = 9 -refund: Amount of time requested = 30 +refund: UserID = d3p852 +refund: SLURM Job ID = 1460075 +refund: Number of nodes = 2 +refund: Number of cores per node = 5 +refund: Number of cores = 10 +refund: Amount of time requested = 0:10 +refund: Directory = /home/d3p852/nwchem-5.1.1/QA/tests/tce_eomccsd_densmat Processor list -cu06n[66,190,193] +cu01n[1-2] -ARMCI configured for 3 cluster nodes. Network protocol is 'OpenIB Verbs API'. +ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. All connections between all procs tested: SUCCESS - argument 1 = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.nw - + argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.nw + ============================== echo of input deck ============================== @@ -21,7 +22,7 @@ echo start n2 -permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_densmat/perm +permanent_dir . scratch_dir /scratch geometry @@ -38,7 +39,7 @@ tce ccsd print high nroots 1 -densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_densmat/n2.densmat +densmat n2.densmat end task tce energy @@ -47,145 +48,109 @@ task tce energy - - - Northwest Computational Chemistry Package (NWChem) 5.1 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + 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 produced with - Government support under Contract Number DE-AC05-76RL01830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + 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 = cu6n66 + hostname = cu1n1 program = /scratch/nwchem - date = Fri Jun 19 15:40:02 2009 + date = Tue Nov 2 10:39:12 2010 - compiled = Wed_Jun_17_20:26:41_2009 - source = /home/d3p975/codes/nwchem-svn/nwchem - nwchem branch = Development - input = /mscf/home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.nw + compiled = Mon_Nov_01_15:59:31_2010 + source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ + nwchem branch = 6.0 + input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.nw prefix = n2. - data base = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_densmat/perm/n2.db + data base = ./n2.db status = startup - nproc = 9 - time left = -1s + nproc = 10 + time left = 563s 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 + heap = 104857601 doubles = 800.0 Mbytes + stack = 104857601 doubles = 800.0 Mbytes + global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) + total = 419430402 doubles = 3200.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_densmat/perm + + 0 permanent = . 0 scratch = /scratch - - - - + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 n 7.0000 0.00000000 0.00000000 0.53879155 2 n 7.0000 0.00000000 0.00000000 -0.53879155 - + Atomic Mass ----------- - + n 14.003070 - + Effective nuclear repulsion energy (a.u.) 24.0628172444 @@ -194,26 +159,26 @@ task tce energy X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.07758 - - + + XYZ format geometry ------------------- 2 geometry n 0.00000000 0.00000000 0.53879155 n 0.00000000 0.00000000 -0.53879155 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -227,7 +192,8 @@ task tce energy library name resolved from: environment - library file name is: + library file name is: < + /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- @@ -243,7 +209,7 @@ task tce energy 1 S 1.02100000E+01 0.448540 1 S 3.83800000E+00 0.278238 1 S 7.46600000E-01 0.015440 - + 2 S 9.04600000E+03 -0.000153 2 S 1.35700000E+03 -0.001208 2 S 3.09300000E+02 -0.005992 @@ -252,17 +218,17 @@ task tce energy 2 S 1.02100000E+01 -0.158078 2 S 3.83800000E+00 -0.121831 2 S 7.46600000E-01 0.549003 - + 3 S 2.24800000E-01 1.000000 - + 4 P 1.35500000E+01 0.039919 4 P 2.91700000E+00 0.217169 4 P 7.97300000E-01 0.510319 - + 5 P 2.18500000E-01 1.000000 - + 6 D 8.17000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -274,8 +240,8 @@ task tce energy NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 30 @@ -285,7 +251,7 @@ task tce energy charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_densmat/perm/n2.movecs + output vectors = ./n2.movecs use symmetry = F symmetry adapt = F @@ -298,14 +264,14 @@ task tce energy - Forming initial guess at 0.3s + Forming initial guess at 2.2s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -108.60004629 - + Non-variational initial energy ------------------------------ @@ -314,9 +280,9 @@ task tce energy 2-e energy = 61.552665 HOMO = -0.422231 LUMO = 0.043667 - - Starting SCF solution at 0.5s + + Starting SCF solution at 2.3s @@ -324,17 +290,17 @@ task tce energy Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - #quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0% + #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - Integral file = /scratch/n2.aoints.0 + Integral file = /scratch/n2.aoints.00 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 225835 + Max. records in memory = 2 Max. records in file = 135499 No. of bits per label = 8 No. of bits per value = 64 @@ -343,21 +309,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -108.9448513411 4.18E-01 1.88E-01 1.2 - 2 -108.9554437067 1.00E-01 4.86E-02 1.2 - 3 -108.9561229787 1.58E-03 9.45E-04 1.2 - 4 -108.9561231167 6.08E-06 4.21E-06 1.3 + 1 -108.9448513411 4.18D-01 1.88D-01 0.6 + 2 -108.9554437067 1.00D-01 4.86D-02 0.6 + 3 -108.9561229787 1.58D-03 9.45D-04 0.7 + 4 -108.9561231167 6.08D-06 4.21D-06 0.7 Final RHF results ------------------ Total SCF energy = -108.956123116655 - One-electron energy = -195.085335620908 - Two-electron energy = 62.066395259824 + One-electron energy = -195.085335620909 + Two-electron energy = 62.066395259825 Nuclear repulsion energy = 24.062817244429 - Time for solution = 0.2s + Time for solution = 0.1s Final eigenvalues @@ -381,80 +347,84 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 1.0554 16 1.0554 17 1.1346 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000E+00 E=-1.567750E+01 - MO Center= 3.9E-17, -9.9E-18, 6.1E-13, r^2= 3.1E-01 + + Vector 2 Occ=2.000000D+00 E=-1.567750D+01 + MO Center= -4.3D-17, -2.2D-17, -2.3D-12, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.708337 1 N s 16 -0.708337 2 N s - - Vector 3 Occ=2.000000E+00 E=-1.486456E+00 - MO Center= -3.8E-16, 7.0E-17, 1.6E-16, r^2= 4.3E-01 + 16 0.708337 2 N s 1 -0.708337 1 N s + + Vector 3 Occ=2.000000D+00 E=-1.486456D+00 + MO Center= 5.0D-16, -2.7D-16, 3.1D-16, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.331384 2 N s 2 0.331384 1 N s - 6 -0.222268 1 N pz 21 0.222268 2 N pz + 2 0.331384 1 N s 17 0.331384 2 N s + 21 0.222268 2 N pz 6 -0.222268 1 N pz 3 0.183742 1 N s 18 0.183742 2 N s - - Vector 4 Occ=2.000000E+00 E=-7.680312E-01 - MO Center= 3.7E-16, 1.3E-16, -3.0E-14, r^2= 1.3E+00 + + Vector 4 Occ=2.000000D+00 E=-7.680312D-01 + MO Center= 2.2D-15, 1.0D-15, -1.4D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.434583 2 N s 3 -0.434583 1 N s - 17 0.324062 2 N s 2 -0.324062 1 N s - 21 -0.220831 2 N pz 6 -0.220831 1 N pz - - Vector 5 Occ=2.000000E+00 E=-6.285062E-01 - MO Center= -6.5E-14, -7.4E-15, 3.1E-14, r^2= 1.2E+00 + 3 0.434583 1 N s 18 -0.434583 2 N s + 17 -0.324062 2 N s 2 0.324062 1 N s + 21 0.220831 2 N pz 6 0.220831 1 N pz + + Vector 5 Occ=2.000000D+00 E=-6.285062D-01 + MO Center= -1.7D-14, -4.7D-16, -1.9D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.453089 1 N pz 21 -0.453089 2 N pz - 18 0.345356 2 N s 3 0.345356 1 N s - 9 0.209617 1 N pz 24 -0.209617 2 N pz - - Vector 6 Occ=2.000000E+00 E=-6.172011E-01 - MO Center= 6.0E-14, 2.3E-14, 2.6E-15, r^2= 8.9E-01 + 21 0.453089 2 N pz 6 -0.453089 1 N pz + 3 -0.345356 1 N s 18 -0.345356 2 N s + 24 0.209617 2 N pz 9 -0.209617 1 N pz + + Vector 6 Occ=2.000000D+00 E=-6.172011D-01 + MO Center= 4.6D-15, 7.3D-15, 4.9D-16, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.399515 1 N px 19 0.399515 2 N px - 7 0.235370 1 N px 22 0.235370 2 N px - 20 0.154008 2 N py 5 0.154008 1 N py - - Vector 7 Occ=2.000000E+00 E=-6.172011E-01 - MO Center= 6.1E-15, -1.6E-14, 5.8E-16, r^2= 8.9E-01 + 20 0.362062 2 N py 5 0.362062 1 N py + 4 0.228564 1 N px 19 0.228564 2 N px + 23 0.213305 2 N py 8 0.213305 1 N py + + Vector 7 Occ=2.000000D+00 E=-6.172011D-01 + MO Center= 1.0D-14, -6.7D-15, 1.3D-15, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.399515 1 N py 20 0.399515 2 N py - 23 0.235370 2 N py 8 0.235370 1 N py - 4 -0.154008 1 N px 19 -0.154008 2 N px - - Vector 8 Occ=0.000000E+00 E= 1.859870E-01 - MO Center= -8.4E-17, -2.7E-16, -1.3E-15, r^2= 1.4E+00 + 4 0.362062 1 N px 19 0.362062 2 N px + 5 -0.228564 1 N py 20 -0.228564 2 N py + 7 0.213305 1 N px 22 0.213305 2 N px + + Vector 8 Occ=0.000000D+00 E= 1.859870D-01 + MO Center= -1.8D-15, -1.8D-15, -1.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.695134 2 N py 8 -0.695134 1 N py - 20 0.425147 2 N py 5 -0.425147 1 N py - - Vector 9 Occ=0.000000E+00 E= 1.859870E-01 - MO Center= -5.2E-16, -9.9E-17, -3.4E-15, r^2= 1.4E+00 + 22 0.491835 2 N px 7 -0.491835 1 N px + 23 0.491421 2 N py 8 -0.491421 1 N py + 4 -0.300808 1 N px 19 0.300808 2 N px + 5 -0.300555 1 N py 20 0.300555 2 N py + + Vector 9 Occ=0.000000D+00 E= 1.859870D-01 + MO Center= -6.3D-16, 5.2D-16, -9.2D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.695134 2 N px 7 -0.695134 1 N px - 19 0.425147 2 N px 4 -0.425147 1 N px - - Vector 10 Occ=0.000000E+00 E= 5.989657E-01 - MO Center= -1.3E-16, -9.3E-17, -8.9E-14, r^2= 3.3E+00 + 8 0.491835 1 N py 23 -0.491835 2 N py + 22 0.491421 2 N px 7 -0.491421 1 N px + 5 0.300808 1 N py 20 -0.300808 2 N py + 19 0.300555 2 N px 4 -0.300555 1 N px + + Vector 10 Occ=0.000000D+00 E= 5.989657D-01 + MO Center= -3.1D-17, -9.2D-17, -5.2D-14, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 4.049260 2 N s 3 -4.049260 1 N s 24 2.679456 2 N pz 9 2.679456 1 N pz 2 -0.176259 1 N s 17 0.176259 2 N s - - Vector 11 Occ=0.000000E+00 E= 7.980336E-01 - MO Center= -2.7E-15, -7.3E-16, 7.6E-14, r^2= 1.8E+00 + + Vector 11 Occ=0.000000D+00 E= 7.980336D-01 + MO Center= 8.9D-16, -1.3D-15, 3.6D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.871304 1 N pz 24 -0.871304 2 N pz @@ -462,57 +432,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.421146 1 N s 18 -0.421146 2 N s 6 -0.336772 1 N pz 21 0.336772 2 N pz 16 0.272862 2 N s 1 0.272862 1 N s - - Vector 12 Occ=0.000000E+00 E= 8.659339E-01 - MO Center= -1.3E-14, 1.4E-16, -1.8E-14, r^2= 1.7E+00 + + Vector 12 Occ=0.000000D+00 E= 8.659339D-01 + MO Center= -8.5D-16, 2.3D-16, 2.6D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.635676 2 N px 4 0.635676 1 N px - 22 -0.619247 2 N px 7 -0.619247 1 N px - 12 -0.179953 1 N dxz 27 0.179953 2 N dxz - - Vector 13 Occ=0.000000E+00 E= 8.659339E-01 - MO Center= -4.2E-17, -1.8E-16, -3.5E-14, r^2= 1.7E+00 + 4 0.612333 1 N px 19 0.612333 2 N px + 7 -0.596507 1 N px 22 -0.596507 2 N px + 27 0.173345 2 N dxz 12 -0.173345 1 N dxz + 5 -0.170783 1 N py 20 -0.170783 2 N py + 8 0.166369 1 N py 23 0.166369 2 N py + + Vector 13 Occ=0.000000D+00 E= 8.659339D-01 + MO Center= -1.5D-15, -5.5D-15, 2.2D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.635676 2 N py 5 0.635676 1 N py - 23 -0.619247 2 N py 8 -0.619247 1 N py - 14 -0.179953 1 N dyz 29 0.179953 2 N dyz - - Vector 14 Occ=0.000000E+00 E= 8.822551E-01 - MO Center= 1.6E-14, 6.6E-16, -2.3E-15, r^2= 2.4E+00 + 5 0.612333 1 N py 20 0.612333 2 N py + 8 -0.596507 1 N py 23 -0.596507 2 N py + 29 0.173345 2 N dyz 14 -0.173345 1 N dyz + 4 0.170783 1 N px 19 0.170783 2 N px + 7 -0.166369 1 N px 22 -0.166369 2 N px + + Vector 14 Occ=0.000000D+00 E= 8.822551D-01 + MO Center= 3.0D-15, 6.4D-15, 1.3D-14, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.079925 2 N s 3 1.079925 1 N s 17 -0.709332 2 N s 2 -0.709332 1 N s 9 0.447009 1 N pz 24 -0.447009 2 N pz - 21 0.408309 2 N pz 6 -0.408309 1 N pz + 6 -0.408309 1 N pz 21 0.408309 2 N pz 16 -0.324251 2 N s 1 -0.324251 1 N s - - Vector 15 Occ=0.000000E+00 E= 1.055369E+00 - MO Center= -1.1E-15, -1.2E-16, 1.9E-14, r^2= 1.9E+00 + + Vector 15 Occ=0.000000D+00 E= 1.055369D+00 + MO Center= 5.6D-16, -4.1D-16, -2.6D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.163366 1 N px 22 -1.163366 2 N px - 4 -0.729696 1 N px 19 0.729696 2 N px - - Vector 16 Occ=0.000000E+00 E= 1.055369E+00 - MO Center= -7.7E-17, 7.4E-16, 3.5E-14, r^2= 1.9E+00 + 22 0.946736 2 N px 7 -0.946736 1 N px + 23 -0.688200 2 N py 8 0.688200 1 N py + 19 -0.593820 2 N px 4 0.593820 1 N px + 20 0.431659 2 N py 5 -0.431659 1 N py + + Vector 16 Occ=0.000000D+00 E= 1.055369D+00 + MO Center= 7.2D-17, 1.0D-16, -2.3D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.163366 1 N py 23 -1.163366 2 N py - 5 -0.729696 1 N py 20 0.729696 2 N py - - Vector 17 Occ=0.000000E+00 E= 1.134646E+00 - MO Center= 1.0E-15, -5.3E-16, 9.6E-15, r^2= 1.3E+00 + 23 0.946736 2 N py 8 -0.946736 1 N py + 22 0.688200 2 N px 7 -0.688200 1 N px + 20 -0.593820 2 N py 5 0.593820 1 N py + 19 -0.431659 2 N px 4 0.431659 1 N px + + Vector 17 Occ=0.000000D+00 E= 1.134646D+00 + MO Center= -4.5D-16, 2.5D-16, -1.3D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.202794 1 N s 18 -2.202794 2 N s 21 -0.660920 2 N pz 6 -0.660920 1 N pz 9 -0.461433 1 N pz 24 -0.461433 2 N pz - 15 -0.380757 1 N dzz 30 0.380757 2 N dzz - 17 0.375824 2 N s 2 -0.375824 1 N s - + 30 0.380757 2 N dzz 15 -0.380757 1 N dzz + 2 -0.375824 1 N s 17 0.375824 2 N s + center of mass -------------- @@ -523,7 +501,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 29.033037760134 0.000000000000 0.000000000000 0.000000000000 29.033037760134 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Mulliken analysis of the total density -------------------------------------- @@ -531,30 +509,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- ------ ------------------------------------------------------- 1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 14.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -7.496881 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.496881 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -8.649493 0.000000 14.513336 - - - Parallel integral file used 9 records with 0 large values - Read molecular orbitals from /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_densmat/perm/n2.movecs + Parallel integral file used 10 records with 0 large values + + + Read molecular orbitals from ./n2.movecs Schwarz integral screening summary @@ -567,25 +545,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 value no. value no. value no. value no. -------- ------ -------- ------ -------- ------ -------- ------ - 0.00E+00 0 1.00E-13 0 1.00E-12 0 1.00E-11 0 - 1.00E-10 0 1.00E-09 0 1.00E-08 0 1.00E-07 0 - 1.00E-06 0 1.00E-05 0 1.00E-04 0 1.00E-03 0 - 1.00E-02 0 1.00E-01 0 1.00E+00 3 1.00E+01 0 + 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0 + 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0 + 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0 + 1.00D-02 0 1.00D-01 0 1.00D+00 3 1.00D+01 0 Shell screening value no. value no. value no. value no. -------- ------ -------- ------ -------- ------ -------- ------ - 0.00E+00 0 1.00E-13 0 1.00E-12 0 1.00E-11 0 - 1.00E-10 0 1.00E-09 0 1.00E-08 0 1.00E-07 0 - 1.00E-06 0 1.00E-05 0 1.00E-04 0 1.00E-03 1 - 1.00E-02 0 1.00E-01 27 1.00E+00 50 1.00E+01 0 + 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0 + 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0 + 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 1 + 1.00D-02 0 1.00D-01 27 1.00D+00 50 1.00D+01 0 + - NWChem Extensible Many-Electron Theory Module --------------------------------------------- - + ====================================================== This portion of the program was automatically generated by a Tensor Contraction Engine (TCE). @@ -595,10 +573,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 TCE is a product of Battelle and PNNL. Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). ====================================================== - + General Information ------------------- - Number of processors : 9 + Number of processors : 10 Wavefunction type : Restricted Hartree-Fock No. of electrons : 14 Alpha electrons : 7 @@ -615,20 +593,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of AO shells : 12 Use of symmetry is : off Symmetry adaption is : off - Schwarz screening : 0.10E-09 - + Schwarz screening : 0.10D-09 + Correlation Information ----------------------- Calculation type : Coupled-cluster singles & doubles Perturbative correction : none Max iterations : 100 - Residual threshold : 0.10E-06 - T(0) DIIS level shift : 0.00E+00 - L(0) DIIS level shift : 0.00E+00 - T(1) DIIS level shift : 0.00E+00 - L(1) DIIS level shift : 0.00E+00 - T(R) DIIS level shift : 0.00E+00 - T(I) DIIS level shift : 0.00E+00 + 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 No. of excited states : 1 Target root : 1 @@ -636,13 +614,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry restriction : off Dipole & oscillator str : on I/O scheme : Global Array Library - + Memory Information ------------------ - Available GA space size is 235928700 doubles - Available MA space size is 26212747 doubles - - Maximum block size 45 doubles + Available GA space size is 2097151100 doubles + Available MA space size is 209713547 doubles + + Maximum block size 76 doubles tile_dim = 23 @@ -664,21 +642,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Z 0.0000000 0.0000000 Total 0.0000000 0.0000000 ------------------------------------ - + Cpu & wall time / sec 0.0 0.0 - + X axis ( a symmetry) - + dipole file size = 900 dipole file name = /scratch/n2.d1x - + Y axis ( a symmetry) - + dipole file size = 900 dipole file name = /scratch/n2.d1y - + Z axis ( a symmetry) - + dipole file size = 900 dipole file name = /scratch/n2.d1z @@ -686,49 +664,63 @@ File balance: exchanges= 0 moved= 0 time= 0.0 maxquartet: 10000 maxeri : 129600 maxscr : 0 - intacc : 0.0E+00 + intacc : 0.0D+00 denscreen : T - dentol : 1.0E-06 + dentol : 1.0D-06 - 0: nuse= 3( 2.9) avail= 118861Mb (out of 118861Mb) on /scratch + 0: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch + 1: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch + 3: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch + 2: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch + 4: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch + 7: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch - #quartets = 3.081E+03 #integrals = 3.370E+04 #direct = 0.0% #cached =100.0% + #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% - Integral file = /scratch/n2.aoints.0 + Integral file = /scratch/n2.aoints.00 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 225835 + Max. records in memory = 2 Max. records in file = 135499 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 = 900 1-e file name = /scratch/n2.f1 Cpu & wall time / sec 0.0 0.1 - + tce_ao2e: fast2e=1 half-transformed integrals in memory - + 2-e (intermediate) file size = 2140200 2-e (intermediate) file name = /scratch/n2.v2i + 5: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch + 6: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch + 8: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch + 9: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch Cpu & wall time / sec 0.1 0.1 - + tce_mo2e: fast2e=1 2-e integrals stored in memory - + 2-e file size = 1356121 2-e file name = /scratch/n2.v2 - Cpu & wall time / sec 0.0 0.1 - T1-number-of-tasks 1 - + Cpu & wall time / sec 0.1 0.1 + do_pt = F + do_lam_pt = F + do_cr_pt = F + do_lcr_pt = F + do_2t_pt = F + T1-number-of-tasks 1 + t1 file size = 161 t1 file name = /scratch/n2.t1 t1 file handle = -998 - T2-number-of-boxes 2 - + T2-number-of-boxes 2 + t2 file size = 51842 t2 file name = /scratch/n2.t2 t2 file handle = -992 @@ -737,29 +729,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.1545212495643 -0.3113644265718 0.1 0.1 0.0 - 2 0.0417703097729 -0.3051401663799 0.1 0.1 0.0 - 3 0.0152780478575 -0.3134841414499 0.1 0.1 0.0 - 4 0.0074069046487 -0.3137841754255 0.1 0.1 0.0 - 5 0.0036859159394 -0.3145246653081 0.1 0.1 0.0 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0006588513418 -0.3148717237593 0.1 0.1 0.0 - 7 0.0002210833388 -0.3149136406044 0.1 0.1 0.0 - 8 0.0001039815767 -0.3149138551830 0.1 0.1 0.0 - 9 0.0000527814215 -0.3149149290637 0.1 0.1 0.0 - 10 0.0000277933537 -0.3149159511785 0.1 0.1 0.0 - MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000033504644 -0.3149176712862 0.1 0.1 0.0 - 12 0.0000011217496 -0.3149175034700 0.1 0.2 0.0 - 13 0.0000004519069 -0.3149176464237 0.1 0.1 0.0 - 14 0.0000002123784 -0.3149176537075 0.1 0.1 0.0 - 15 0.0000001000106 -0.3149176690594 0.1 0.1 0.0 - MICROCYCLE DIIS UPDATE: 15 5 - 16 0.0000000179153 -0.3149176771879 0.1 0.1 0.0 + 1 0.1545212495621 -0.3113644265730 0.1 0.1 0.0 + 2 0.0417703097727 -0.3051401663816 0.1 0.1 0.0 + 3 0.0152780478573 -0.3134841414514 0.1 0.1 0.0 + 4 0.0074069046487 -0.3137841754271 0.1 0.1 0.0 + 5 0.0036859159393 -0.3145246653096 0.1 0.1 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0006588513417 -0.3148717237609 0.1 0.1 0.0 + 7 0.0002210833388 -0.3149136406059 0.1 0.1 0.0 + 8 0.0001039815767 -0.3149138551845 0.1 0.1 0.0 + 9 0.0000527814215 -0.3149149290653 0.1 0.1 0.0 + 10 0.0000277933537 -0.3149159511800 0.1 0.1 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000033504644 -0.3149176712877 0.1 0.1 0.0 + 12 0.0000011217496 -0.3149175034716 0.1 0.1 0.0 + 13 0.0000004519069 -0.3149176464252 0.1 0.1 0.0 + 14 0.0000002123784 -0.3149176537090 0.1 0.1 0.0 + 15 0.0000001000106 -0.3149176690610 0.1 0.1 0.0 + MICROCYCLE DIIS UPDATE: 15 5 + 16 0.0000000179153 -0.3149176771894 0.1 0.1 0.0 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.314917677187886 - CCSD total energy / hartree = -109.271040793842829 + CCSD correlation energy / hartree = -0.314917677189428 + CCSD total energy / hartree = -109.271040793844400 Singles contributions @@ -769,16 +761,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --------------------------------------------- Iter Residuum Cpu Wall --------------------------------------------- - 1 1.6042011181150 0.3 0.3 - 2 0.0425943249100 0.3 0.3 - 3 0.0026849927433 0.3 0.3 - 4 0.0004232720730 0.3 0.3 - 5 0.0000728675359 0.3 0.3 - MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000091591094 0.3 0.3 - 7 0.0000012643201 0.3 0.3 - 8 0.0000002943174 0.3 0.3 - 9 0.0000000839443 0.3 0.3 + 1 1.6042011181218 0.2 0.3 + 2 0.0425943249093 0.2 0.3 + 3 0.0026849927433 0.2 0.3 + 4 0.0004232720730 0.2 0.3 + 5 0.0000728675359 0.2 0.3 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000091591094 0.2 0.3 + 7 0.0000012643201 0.2 0.3 + 8 0.0000002943174 0.2 0.3 + 9 0.0000000839443 0.2 0.3 --------------------------------------------- Iterations converged @@ -793,17 +785,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Z 0.0000000 0.0000000 Total 0.0000000 0.0000000 ------------------------------------ - + Ground-state symmetry is a - + ========================================= Excited-state calculation ( a symmetry) ========================================= Dim. of EOMCC iter. space 500 - + x1 file size = 161 - + x2 file size = 51842 + EOMCCSD SOLVER TYPE 1 No. of initial right vectors 4 @@ -813,58 +806,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 4 trial vectors - 0.7165299505362 0.4786909536099 13.02585 0.8 1.1 + 0.7165299505365 0.4786909536101 13.02585 0.6 0.8 Iteration 2 using 5 trial vectors - 0.1126517706126 0.4025307132934 10.95342 0.2 0.3 + 0.1126517706124 0.4025307132936 10.95342 0.1 0.2 Iteration 3 using 6 trial vectors - 0.0383302611746 0.3973900004397 10.81354 0.2 0.3 + 0.0383302611745 0.3973900004399 10.81354 0.1 0.2 Iteration 4 using 7 trial vectors - 0.0090167325156 0.3970386956885 10.80398 0.2 0.3 + 0.0090167325156 0.3970386956887 10.80398 0.1 0.2 Iteration 5 using 8 trial vectors - 0.0021990844370 0.3970176439153 10.80340 0.3 0.3 + 0.0021990844370 0.3970176439155 10.80340 0.1 0.2 Iteration 6 using 9 trial vectors - 0.0006879937464 0.3970237641588 10.80357 0.2 0.3 + 0.0006879937464 0.3970237641590 10.80357 0.2 0.2 Iteration 7 using 10 trial vectors - 0.0001914998759 0.3970247275352 10.80360 0.3 0.3 + 0.0001914998759 0.3970247275354 10.80360 0.2 0.2 Iteration 8 using 11 trial vectors - 0.0000474748902 0.3970240914612 10.80358 0.3 0.4 + 0.0000474748902 0.3970240914613 10.80358 0.1 0.2 Iteration 9 using 12 trial vectors - 0.0000123185609 0.3970242544681 10.80358 0.3 0.4 + 0.0000123185609 0.3970242544683 10.80358 0.1 0.2 Iteration 10 using 13 trial vectors - 0.0000031375146 0.3970243048007 10.80359 0.3 0.4 + 0.0000031375146 0.3970243048009 10.80359 0.1 0.2 Iteration 11 using 14 trial vectors - 0.0000007401535 0.3970243049369 10.80359 0.3 0.4 + 0.0000007401535 0.3970243049370 10.80359 0.2 0.2 Iteration 12 using 15 trial vectors - 0.0000001564381 0.3970243051062 10.80359 0.3 0.4 + 0.0000001564381 0.3970243051064 10.80359 0.2 0.2 Iteration 13 using 16 trial vectors - 0.0000000327286 0.3970243051789 10.80359 0.3 0.3 + 0.0000000327286 0.3970243051791 10.80359 0.2 0.2 -------------------------------------------------------------- Iterations converged largest EOMCCSD amplitudes: R1 and R2 Singles contributions - 8a (alpha) --- 6a (alpha) 0.6406699512 - 8a (alpha) --- 7a (alpha) -0.2326851909 - 9a (alpha) --- 6a (alpha) -0.2326851909 - 9a (alpha) --- 7a (alpha) -0.6406699512 + 8a (alpha) --- 6a (alpha) 0.1505525422 + 8a (alpha) --- 7a (alpha) -0.6647814051 + 9a (alpha) --- 6a (alpha) 0.6647814051 + 9a (alpha) --- 7a (alpha) 0.1505525422 Doubles contributions - 1: nuse= 3( 2.9) avail= 118861Mb (out of 118861Mb) on /scratch - 2: nuse= 3( 2.9) avail= 118861Mb (out of 118861Mb) on /scratch - 4: nuse= 3( 2.9) avail= 118861Mb (out of 118862Mb) on /scratch - 7: nuse= 3( 2.9) avail= 118861Mb (out of 118862Mb) on /scratch No. of initial left vectors 4 @@ -874,53 +863,49 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------------------------------------------------------------- Iteration 1 using 4 trial vectors - 3: nuse= 3( 2.9) avail= 118861Mb (out of 118862Mb) on /scratch - 8: nuse= 3( 2.9) avail= 118861Mb (out of 118862Mb) on /scratch - 5: nuse= 3( 2.9) avail= 118861Mb (out of 118862Mb) on /scratch - 6: nuse= 3( 2.9) avail= 118861Mb (out of 118862Mb) on /scratch - 0.7688150685387 0.4786909536099 13.02585 1.2 1.4 + 0.7688150685389 0.4786909536101 13.02585 0.9 1.2 Iteration 2 using 5 trial vectors - 0.1118055628100 0.4031444516284 10.97012 0.3 0.4 + 0.1118055628098 0.4031444516285 10.97012 0.2 0.4 Iteration 3 using 6 trial vectors - 0.0375973843757 0.3975132757673 10.81689 0.3 0.4 + 0.0375973843756 0.3975132757674 10.81689 0.3 0.4 Iteration 4 using 7 trial vectors - 0.0088778603884 0.3970741937568 10.80494 0.4 0.5 + 0.0088778603884 0.3970741937570 10.80494 0.3 0.4 Iteration 5 using 8 trial vectors - 0.0023240370803 0.3970222720276 10.80353 0.4 0.5 + 0.0023240370803 0.3970222720278 10.80353 0.3 0.4 Iteration 6 using 9 trial vectors - 0.0007399499086 0.3970241344263 10.80358 0.4 0.5 + 0.0007399499086 0.3970241344265 10.80358 0.3 0.4 Iteration 7 using 10 trial vectors - 0.0002128340869 0.3970243294615 10.80359 0.4 0.6 + 0.0002128340869 0.3970243294617 10.80359 0.3 0.5 Iteration 8 using 11 trial vectors - 0.0000520110421 0.3970237208785 10.80357 0.4 0.6 + 0.0000520110421 0.3970237208787 10.80357 0.4 0.5 Iteration 9 using 12 trial vectors - 0.0000126688257 0.3970242451243 10.80358 0.4 0.6 + 0.0000126688257 0.3970242451245 10.80358 0.4 0.5 Iteration 10 using 13 trial vectors - 0.0000031362117 0.3970243148023 10.80359 0.5 0.7 + 0.0000031362117 0.3970243148025 10.80359 0.4 0.6 Iteration 11 using 14 trial vectors - 0.0000007466010 0.3970243069703 10.80359 0.5 0.7 + 0.0000007466010 0.3970243069705 10.80359 0.4 0.6 Iteration 12 using 15 trial vectors - 0.0000001634828 0.3970243055898 10.80359 0.5 0.8 + 0.0000001634828 0.3970243055899 10.80359 0.4 0.6 Iteration 13 using 16 trial vectors - 0.0000000329200 0.3970243052518 10.80359 0.5 0.8 + 0.0000000329200 0.3970243052520 10.80359 0.4 0.6 -------------------------------------------------------------- Iterations converged Excited state root 1 - Excitation energy / hartree = 0.397024305178926 - / eV = 10.803585629551032 + Excitation energy / hartree = 0.397024305179111 + / eV = 10.803585629556060 *************** Warning *************** Create file size is zero. Calculation will continue by increasing the size. @@ -948,10 +933,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Total Singles contributions - 8a (alpha) --- 6a (alpha) 0.6406699512 - 8a (alpha) --- 7a (alpha) -0.2326851909 - 9a (alpha) --- 6a (alpha) -0.2326851909 - 9a (alpha) --- 7a (alpha) -0.6406699512 + 8a (alpha) --- 6a (alpha) 0.1505525422 + 8a (alpha) --- 7a (alpha) -0.6647814051 + 9a (alpha) --- 6a (alpha) 0.6647814051 + 9a (alpha) --- 7a (alpha) 0.1505525422 Doubles contributions *************** Warning *************** @@ -969,352 +954,352 @@ File balance: exchanges= 0 moved= 0 time= 0.0 =================================== Debug information of density matrix =================================== - 1 1 2.0068097191128764 - 1 2 -0.0002792380841835 - 1 3 -0.0150179888926152 - 1 6 -0.0148713592646291 - 1 9 -0.0043985184692782 - 1 10 -0.0046891955550718 - 1 13 -0.0046891955550715 - 1 15 -0.0004665631568310 - 1 16 -0.0018358190798016 - 1 17 -0.0094821404820662 - 1 18 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times cpu: 15.9s wall: 20.8s - - NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1325,12 +1310,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2920 2920 1.63e+04 1223 7778 0 0 0 -number of processes/call 4.64e+00 2.56e+00 5.42e+00 0.00e+00 0.00e+00 -bytes total: 2.16e+09 5.81e+07 5.16e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.43e+09 4.96e+07 3.77e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3112848 bytes - +calls: 2610 2610 1.34e+04 963 6041 0 0 0 +number of processes/call 5.13e+00 2.70e+00 5.90e+00 0.00e+00 0.00e+00 +bytes total: 1.77e+09 5.07e+07 4.13e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.26e+09 4.46e+07 3.18e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2921664 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1346,43 +1331,33 @@ MA usage statistics: maximum total M-bytes 2 23 - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation 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 - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, - P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - A. Vazquez-Mayagoitia, 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, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, 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, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 16.0s wall: 21.3s + Total times cpu: 12.2s wall: 18.8s