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output update
This commit is contained in:
edoapra
parent
8fcfebde27
commit
f7b486c3fd
1 changed files with 78 additions and 79 deletions
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@ -1,4 +1,4 @@
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argument 1 = /people/meji656/calculations/bse/QA/gw_openshell.nw
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argument 1 = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw
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NWChem w/ OpenMP: maximum threads = 1
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@ -86,21 +86,21 @@ task dft gw
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Job information
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---------------
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hostname = dc006
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program = /qfs/people/meji656/software/nwchem.bse/bin/LINUX64/nwchem
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date = Thu Oct 16 10:35:25 2025
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hostname = mica
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program = /data/edo/nwchem/nwchem_bse-pull//bin/LINUX64/nwchem
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date = Thu Oct 16 12:25:05 2025
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compiled = Thu_Oct_16_10:07:15_2025
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source = /qfs/people/meji656/software/nwchem.bse
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compiled = Thu_Oct_16_12:11:32_2025
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source = /data/edo/nwchem/nwchem_bse-pull/
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nwchem branch = 7.3.0
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nwchem revision = v7.2.0-beta1-1624-g0dc011d0a0
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nwchem revision = v7.2.0-beta1-1593-g3a8d752956
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ga revision = 5.9.2
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use scalapack = F
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input = /people/meji656/calculations/bse/QA/gw_openshell.nw
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use scalapack = T
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input = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw
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prefix = gw_openshell.
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data base = ./gw_openshell.db
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status = startup
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nproc = 7
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nproc = 1
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time left = -1s
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@ -108,10 +108,10 @@ task dft gw
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Memory information
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------------------
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heap = 65535998 doubles = 500.0 Mbytes
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stack = 65535995 doubles = 500.0 Mbytes
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heap = 65535996 doubles = 500.0 Mbytes
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stack = 65536001 doubles = 500.0 Mbytes
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global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
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total = 262143993 doubles = 2000.0 Mbytes
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total = 262143997 doubles = 2000.0 Mbytes
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verify = yes
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hardfail = no
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@ -640,64 +640,64 @@ task dft gw
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HOMO = -0.154097
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LUMO = 0.070838
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Time after variat. SCF: 0.5
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Time after variat. SCF: 0.7
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3 Center 2 Electron Integral Information
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----------------------------------------
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Maximum number of 3-center 2e- integrals is: 529984.
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This is reduced with Schwarz screening to: 367500.
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Incore requires a per proc buffer size of: 57037.
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Incore requires a per proc buffer size of: 327517.
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Minimum dble words available (all nodes) is: 131065476
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This is reduced (for later use) to: 130826784
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proc 0 Suggested buffer size is: 57037
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Max Suggested buffer size is: 57037
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This is reduced (for later use) to: 130794336
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proc 0 Suggested buffer size is: 327517
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Max Suggested buffer size is: 327517
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no. integral batches is: 1000
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Incore memory use for 3-center 2e- integrals is turned off.
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Time prior to 1st pass: 0.5
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Time prior to 1st pass: 0.7
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Memory utilization after 1st SCF pass:
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Heap Space remaining (MW): 65.53 65530110
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Stack Space remaining (MW): 65.54 65535316
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Heap Space remaining (MW): 65.53 65530108
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Stack Space remaining (MW): 65.54 65535324
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convergence iter energy DeltaE RMS-Dens Diis-err time
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---------------- ----- ----------------- --------- --------- --------- ------
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d= 0,ls=0.0,diis 1 -168.9657539772 -2.32D+02 1.39D-02 1.93D-01 0.6
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d= 0,ls=0.0,diis 1 -168.9657539780 -2.32D+02 1.39D-02 1.93D-01 1.6
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1.31D-02 1.92D-01
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d= 0,ls=0.0,diis 2 -168.6178260793 3.48D-01 1.00D-02 1.13D+00 0.8
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d= 0,ls=0.0,diis 2 -168.6178261291 3.48D-01 1.00D-02 1.13D+00 2.5
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9.06D-03 1.06D+00
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d= 0,ls=0.0,diis 3 -169.0613313228 -4.44D-01 1.36D-03 7.44D-03 0.9
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d= 0,ls=0.0,diis 3 -169.0613313213 -4.44D-01 1.36D-03 7.44D-03 3.5
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1.32D-03 8.46D-03
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d= 0,ls=0.0,diis 4 -169.0630054773 -1.67D-03 9.29D-04 4.19D-03 1.1
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d= 0,ls=0.0,diis 4 -169.0630054782 -1.67D-03 9.29D-04 4.19D-03 4.5
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5.76D-04 3.46D-03
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d= 0,ls=0.0,diis 5 -169.0646959497 -1.69D-03 1.55D-04 1.38D-04 1.2
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d= 0,ls=0.0,diis 5 -169.0646959497 -1.69D-03 1.55D-04 1.38D-04 5.5
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1.31D-04 1.63D-04
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Resetting Diis
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d= 0,ls=0.0,diis 6 -169.0647672024 -7.13D-05 4.96D-05 7.61D-06 1.4
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d= 0,ls=0.0,diis 6 -169.0647672024 -7.13D-05 4.96D-05 7.61D-06 6.5
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5.91D-05 7.90D-06
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d= 0,ls=0.0,diis 7 -169.0647730165 -5.81D-06 5.03D-05 2.16D-06 1.6
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d= 0,ls=0.0,diis 7 -169.0647730165 -5.81D-06 5.03D-05 2.16D-06 7.5
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1.81D-05 8.25D-07
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d= 0,ls=0.0,diis 8 -169.0647729684 4.81D-08 1.78D-05 2.36D-06 1.7
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d= 0,ls=0.0,diis 8 -169.0647729683 4.81D-08 1.78D-05 2.36D-06 8.4
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2.14D-05 3.64D-06
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d= 0,ls=0.0,diis 9 -169.0647741451 -1.18D-06 9.22D-06 5.57D-07 1.9
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d= 0,ls=0.0,diis 9 -169.0647741451 -1.18D-06 9.22D-06 5.57D-07 9.4
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4.55D-06 2.30D-07
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d= 0,ls=0.0,diis 10 -169.0647743526 -2.08D-07 9.00D-06 4.08D-08 2.0
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d= 0,ls=0.0,diis 10 -169.0647743526 -2.08D-07 9.00D-06 4.08D-08 10.4
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8.19D-06 2.42D-08
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d= 0,ls=0.0,diis 11 -169.0647744288 -7.62D-08 2.13D-06 7.37D-09 2.2
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d= 0,ls=0.0,diis 11 -169.0647744288 -7.62D-08 2.13D-06 7.37D-09 11.4
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1.35D-06 1.44D-09
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d= 0,ls=0.0,diis 12 -169.0647744339 -5.12D-09 7.95D-07 7.61D-10 2.4
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d= 0,ls=0.0,diis 12 -169.0647744339 -5.12D-09 7.95D-07 7.61D-10 12.4
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6.20D-07 8.83D-10
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Total DFT energy = -169.064774433940
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One electron energy = -355.358774131041
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Coulomb energy = 144.394070494508
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Exchange-Corr. energy = -21.408449296065
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Total DFT energy = -169.064774433938
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One electron energy = -355.358774140560
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Coulomb energy = 144.394070505297
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Exchange-Corr. energy = -21.408449297333
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Nuclear repulsion energy = 63.308378498658
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Numeric. integr. density = 22.999999950860
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Numeric. integr. density = 22.999999950854
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Total iterative time = 1.9s
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Total iterative time = 11.7s
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@ -781,24 +781,20 @@ task dft gw
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Available heap per process is 500.0 MBs
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Peak memory in Initialization
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Peak GA per process is 0.4 MBs
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Peak GA per process is 2.7 MBs
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Peak stack per process is 0.0 MBs
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Peak heap per process is 0.7 MBs
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Peak heap per process is 2.9 MBs
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Memory not in MA per process 0.0 MBs
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Peak memory in CDGW Calculation
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Peak GA per process is 0.5 MBs
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Peak GA per process is 3.4 MBs
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Peak stack per process is 0.6 MBs
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Peak heap per process is 0.7 MBs
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Peak heap per process is 1.9 MBs
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Memory not in MA per process 0.0 MBs
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Computing 2-center integrals
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Computing Inverse Cholesky factor
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Computing 3-center integrals
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Transform ERIs
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Distribute ERIs
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Read inverse
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Orthogonalize ERIs
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Computing Vxc
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Computing Sigma_x
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Computing W(iw) on the imaginary grid
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@ -807,45 +803,48 @@ task dft gw
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Alpha Orbitals
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State Energy (eV) Error (eV)
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-----------------------------------
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@GW 8 -14.686 0.011
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@GW 8 -14.622 0.000
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@GW 9 -13.641 0.004
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@GW 10 -12.639 0.005
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@GW 10 -12.648 0.005
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@GW 11 -10.354 0.002
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@GW 12 -8.452 0.002
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@GW 12 -8.453 0.002
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@GW 13 3.960 0.003
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@GW 14 3.965 0.005
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@GW 15 5.443 0.002
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@GW 16 10.121 0.004
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@GW 17 12.171 0.004
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@GW 16 10.094 0.004
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@GW 17 12.237 0.004
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Beta Orbitals
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State Energy (eV) Error (eV)
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-----------------------------------
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@GW 7 -17.771 0.002
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@GW 8 -14.839 0.005
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@GW 9 -13.398 0.002
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@GW 10 -11.673 0.002
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@GW 7 -17.756 0.002
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@GW 8 -14.841 0.005
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@GW 9 -13.401 0.002
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@GW 10 -11.674 0.002
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@GW 11 -10.239 0.002
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@GW 12 1.142 0.002
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@GW 13 4.403 0.002
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@GW 14 4.180 0.005
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@GW 15 5.570 0.002
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@GW 16 10.106 0.003
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@GW 13 4.416 0.002
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@GW 14 4.181 0.005
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@GW 15 5.574 0.003
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@GW 16 10.343 0.017 *
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* Result did not converge
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GW Timing Statistics
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------------------------
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Init. : 0.1s
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ERIs : 0.0s
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Init. : 0.0s
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ERIs : 0.1s
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Distr.: 0.0s
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Vxc : 0.1s
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Vxc : 0.8s
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Vmo : 0.0s
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iW : 0.2s
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iW : 0.5s
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I_n : 0.0s
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R_n : 0.1s
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GW total: 0.5s
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R_n : 0.3s
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GW total: 1.8s
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Task times cpu: 2.6s wall: 2.6s
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Task times cpu: 13.8s wall: 13.8s
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NWChem Input Module
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@ -865,11 +864,11 @@ MA usage statistics:
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heap stack
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---- -----
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current number of blocks 0 0
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maximum number of blocks 28 62
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maximum number of blocks 28 57
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current total bytes 0 0
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maximum total bytes 20744656 30269048
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maximum total K-bytes 20745 30270
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maximum total M-bytes 21 31
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maximum total bytes 23306336 30269032
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maximum total K-bytes 23307 30270
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maximum total M-bytes 24 31
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CITATION
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@ -909,13 +908,13 @@ MA usage statistics:
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N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong,
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T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
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J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec,
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K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, R. Goswami,
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A. Woods, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
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S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
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V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
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J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
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A. Fonari, M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein,
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D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
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K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma,
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M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata,
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M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
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T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
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P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
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M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
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J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
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A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer,
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M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
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J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
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@ -926,4 +925,4 @@ MA usage statistics:
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K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
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A. T. Wong, Z. Zhang.
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Total times cpu: 2.9s wall: 2.9s
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Total times cpu: 14.2s wall: 14.2s
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