mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 14:15:30 -04:00
update baseline
This commit is contained in:
Niri Govind
parent
035c500630
commit
c70e28d7f8
1 changed files with 139 additions and 108 deletions
|
|
@ -34,15 +34,15 @@ task dft energy
|
|||
|
||||
|
||||
|
||||
Northwest Computational Chemistry Package (NWChem) 6.0
|
||||
------------------------------------------------------
|
||||
Northwest Computational Chemistry Package (NWChem) 6.1.1
|
||||
--------------------------------------------------------
|
||||
|
||||
|
||||
Environmental Molecular Sciences Laboratory
|
||||
Pacific Northwest National Laboratory
|
||||
Richland, WA 99352
|
||||
|
||||
Copyright (c) 1994-2010
|
||||
Copyright (c) 1994-2012
|
||||
Pacific Northwest National Laboratory
|
||||
Battelle Memorial Institute
|
||||
|
||||
|
|
@ -67,29 +67,31 @@ task dft energy
|
|||
Job information
|
||||
---------------
|
||||
|
||||
hostname = arcen
|
||||
program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
|
||||
date = Tue Oct 26 20:10:28 2010
|
||||
hostname = orion
|
||||
program = ../../../bin/LINUX64/nwchem
|
||||
date = Fri Apr 12 11:47:50 2013
|
||||
|
||||
compiled = Tue_Oct_26_14:47:56_2010
|
||||
source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
|
||||
nwchem branch = Development
|
||||
input = h2_bnl.nw
|
||||
prefix = h2_bnl.
|
||||
data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2_bnl.db
|
||||
status = startup
|
||||
nproc = 4
|
||||
time left = -1s
|
||||
compiled = Fri_Apr_12_11:39:26_2013
|
||||
source = /home/niri/nwchem/nwchem-dev
|
||||
nwchem branch = Development
|
||||
nwchem revision = 23633
|
||||
ga revision = 10327
|
||||
input = h2_bnl.nw
|
||||
prefix = h2_bnl.
|
||||
data base = ./h2_bnl.db
|
||||
status = startup
|
||||
nproc = 4
|
||||
time left = -1s
|
||||
|
||||
|
||||
|
||||
Memory information
|
||||
------------------
|
||||
|
||||
heap = 16384001 doubles = 125.0 Mbytes
|
||||
stack = 16384001 doubles = 125.0 Mbytes
|
||||
global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack)
|
||||
total = 65536002 doubles = 500.0 Mbytes
|
||||
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
|
||||
|
||||
|
|
@ -97,8 +99,8 @@ task dft energy
|
|||
Directory information
|
||||
---------------------
|
||||
|
||||
0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
|
||||
0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
|
||||
0 permanent = .
|
||||
0 scratch = .
|
||||
|
||||
|
||||
|
||||
|
|
@ -174,8 +176,8 @@ task dft energy
|
|||
H 0.00000000 0.00000000 0.38707500
|
||||
H 0.00000000 0.00000000 -0.38707500
|
||||
|
||||
library name resolved from: .nwchemrc
|
||||
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
|
||||
library name resolved from: environment
|
||||
library file name is: </home/niri/nwchem/nwchem-dev/src/basis/libraries/>
|
||||
|
||||
|
||||
|
||||
|
|
@ -186,8 +188,8 @@ task dft energy
|
|||
* cc-pVTZ on all atoms
|
||||
|
||||
|
||||
library name resolved from: .nwchemrc
|
||||
library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/>
|
||||
library name resolved from: environment
|
||||
library file name is: </home/niri/nwchem/nwchem-dev/src/basis/libraries/>
|
||||
|
||||
Basis "cd basis" -> "" (cartesian)
|
||||
-----
|
||||
|
|
@ -280,6 +282,13 @@ task dft energy
|
|||
LC-BNL 2007 Exchange Functional 0.900 local
|
||||
Lee-Yang-Parr Correlation Functional 1.000
|
||||
|
||||
Range-Separation Parameters
|
||||
---------------------------
|
||||
Alpha : 0.00
|
||||
Beta : 1.00
|
||||
Gamma : 0.50
|
||||
Short-Range HF : F
|
||||
|
||||
Grid Information
|
||||
----------------
|
||||
Grid used for XC integration: medium
|
||||
|
|
@ -339,7 +348,7 @@ task dft energy
|
|||
|
||||
Symmetry fudging
|
||||
|
||||
!! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated
|
||||
!! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated
|
||||
|
||||
Numbering of irreducible representations:
|
||||
|
||||
|
|
@ -352,7 +361,7 @@ task dft energy
|
|||
6 eu 7 a1g 8 eg 9 eg 10 a2u
|
||||
11 a2u
|
||||
|
||||
Time after variat. SCF: 0.0
|
||||
Time after variat. SCF: 0.1
|
||||
|
||||
3 Center 2 Electron Integral Information
|
||||
----------------------------------------
|
||||
|
|
@ -360,140 +369,161 @@ task dft energy
|
|||
This is reduced with Schwarz screening to: 13182.
|
||||
Incore requires a per proc buffer size of: 9992.
|
||||
The minimum integral buffer size is: 650
|
||||
Minimum dble words available (all nodes) is: 32767165
|
||||
This is reduced (for later use) to: 32583243
|
||||
Minimum dble words available (all nodes) is: 26213565
|
||||
This is reduced (for later use) to: 26029643
|
||||
Suggested buffer size is: 9992
|
||||
|
||||
0.010 MW buffer allocated for incore 3-center
|
||||
2e- integral storage on stack.
|
||||
The percent of 3c 2e- integrals held in-core is: 100.00
|
||||
|
||||
Time prior to 1st pass: 0.0
|
||||
Time prior to 1st pass: 0.1
|
||||
|
||||
#quartets = 2.094D+03 #integrals = 1.510D+04 #direct = 0.0% #cached =100.0%
|
||||
|
||||
|
||||
Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2_bnl.aoints.0
|
||||
Integral file = ./h2_bnl.aoints.0
|
||||
Record size in doubles = 65536 No. of integs per rec = 43688
|
||||
Max. records in memory = 2 Max. records in file = 20842
|
||||
Max. records in memory = 2 Max. records in file = 5283
|
||||
No. of bits per label = 8 No. of bits per value = 64
|
||||
|
||||
|
||||
File balance: exchanges= 0 moved= 0 time= 0.0
|
||||
|
||||
|
||||
Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2_bnl.gridpts.0
|
||||
Grid_pts file = ./h2_bnl.gridpts.0
|
||||
Record size in doubles = 12289 No. of grid_pts per rec = 3070
|
||||
Max. records in memory = 3 Max. recs in file = 111154
|
||||
Max. records in memory = 3 Max. recs in file = 28179
|
||||
|
||||
|
||||
Memory utilization after 1st SCF pass:
|
||||
Heap Space remaining (MW): 16.22 16215345
|
||||
Stack Space remaining (MW): 16.37 16373694
|
||||
Heap Space remaining (MW): 12.94 12938545
|
||||
Stack Space remaining (MW): 13.10 13096894
|
||||
|
||||
convergence iter energy DeltaE RMS-Dens Diis-err time
|
||||
---------------- ----- ----------------- --------- --------- --------- ------
|
||||
d= 0,ls=0.0,diis 1 -1.1307288537 -1.81D+00 5.35D-04 9.07D-04 0.1
|
||||
d= 0,ls=0.0,diis 2 -1.1308078193 -7.90D-05 9.37D-05 1.00D-05 0.1
|
||||
d= 0,ls=0.0,diis 3 -1.1308091936 -1.37D-06 9.89D-06 5.39D-08 0.1
|
||||
d= 0,ls=0.0,diis 4 -1.1308092070 -1.34D-08 2.72D-07 9.42D-11 0.1
|
||||
d= 0,ls=0.0,diis 1 -1.1307288537 -1.81D+00 5.35D-04 9.07D-04 0.2
|
||||
d= 0,ls=0.0,diis 2 -1.1308078159 -7.90D-05 9.37D-05 1.00D-05 0.2
|
||||
d= 0,ls=0.0,diis 3 -1.1308091936 -1.38D-06 9.89D-06 5.39D-08 0.3
|
||||
d= 0,ls=0.0,diis 4 -1.1308092070 -1.35D-08 2.71D-07 9.40D-11 0.3
|
||||
d= 0,ls=0.0,diis 5 -1.1308092070 -1.77D-11 1.87D-08 8.31D-13 0.3
|
||||
Resetting Diis
|
||||
d= 0,ls=0.0,diis 6 -1.1308092070 -1.46D-13 7.86D-10 1.44D-15 0.3
|
||||
d= 0,ls=0.0,diis 7 -1.1308092070 -3.11D-15 4.83D-13 3.89D-22 0.3
|
||||
|
||||
|
||||
Total DFT energy = -1.130809207021
|
||||
One electron energy = -2.443438335213
|
||||
Coulomb energy = 1.258241758575
|
||||
Exchange-Corr. energy = -0.629171693871
|
||||
Total DFT energy = -1.130809207039
|
||||
One electron energy = -2.443437885400
|
||||
Coulomb energy = 1.258240933924
|
||||
Exchange-Corr. energy = -0.629171319051
|
||||
Nuclear repulsion energy = 0.683559063489
|
||||
|
||||
Numeric. integr. density = 2.000000185407
|
||||
Numeric. integr. density = 2.000000185402
|
||||
|
||||
Total iterative time = 0.1s
|
||||
Total iterative time = 0.2s
|
||||
|
||||
|
||||
|
||||
Occupations of the irreducible representations
|
||||
----------------------------------------------
|
||||
|
||||
irrep alpha beta
|
||||
-------- -------- --------
|
||||
a1g 1.0 1.0
|
||||
a1u 0.0 0.0
|
||||
a2g 0.0 0.0
|
||||
a2u 0.0 0.0
|
||||
b1g 0.0 0.0
|
||||
b1u 0.0 0.0
|
||||
b2g 0.0 0.0
|
||||
b2u 0.0 0.0
|
||||
eg 0.0 0.0
|
||||
eu 0.0 0.0
|
||||
|
||||
|
||||
DFT Final Molecular Orbital Analysis
|
||||
------------------------------------
|
||||
|
||||
Vector 1 Occ=2.000000D+00 E=-5.523620D-01 Symmetry=a1g
|
||||
MO Center= 2.3D-19, 3.3D-19, 5.0D-16, r^2= 8.0D-01
|
||||
MO Center= 1.5D-19, 1.0D-19, 4.1D-15, r^2= 8.0D-01
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
2 -0.266854 1 H s 16 -0.266854 2 H s
|
||||
1 -0.180828 1 H s 15 -0.180828 2 H s
|
||||
17 -0.163651 2 H s 3 -0.163651 1 H s
|
||||
2 0.266854 1 H s 16 0.266854 2 H s
|
||||
1 0.180828 1 H s 15 0.180828 2 H s
|
||||
3 0.163651 1 H s 17 0.163651 2 H s
|
||||
|
||||
Vector 2 Occ=0.000000D+00 E= 1.370046D-01 Symmetry=a2u
|
||||
MO Center= 8.2D-33, 1.8D-33, 1.8D-16, r^2= 3.3D+00
|
||||
Vector 2 Occ=0.000000D+00 E= 1.370047D-01 Symmetry=a2u
|
||||
MO Center= -3.4D-18, -1.2D-18, -3.7D-15, r^2= 3.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 2.143834 1 H s 17 -2.143834 2 H s
|
||||
16 0.162180 2 H s 2 -0.162180 1 H s
|
||||
2 -0.162180 1 H s 16 0.162180 2 H s
|
||||
|
||||
Vector 3 Occ=0.000000D+00 E= 2.865487D-01 Symmetry=a1g
|
||||
MO Center= -1.2D-16, 2.5D-17, -6.9D-18, r^2= 3.3D+00
|
||||
MO Center= -6.3D-34, -8.1D-34, -1.1D-16, r^2= 3.3D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
17 -0.857128 2 H s 3 -0.857128 1 H s
|
||||
16 0.747125 2 H s 2 0.747125 1 H s
|
||||
3 0.857128 1 H s 17 0.857128 2 H s
|
||||
2 -0.747125 1 H s 16 -0.747125 2 H s
|
||||
|
||||
Vector 4 Occ=0.000000D+00 E= 5.857176D-01 Symmetry=a2u
|
||||
MO Center= -6.2D-19, 5.4D-18, 2.0D-16, r^2= 2.4D+00
|
||||
Vector 4 Occ=0.000000D+00 E= 5.857177D-01 Symmetry=a2u
|
||||
MO Center= 7.0D-18, 4.6D-18, -6.1D-16, r^2= 2.4D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
3 -2.215373 1 H s 17 2.215373 2 H s
|
||||
2 1.865437 1 H s 16 -1.865437 2 H s
|
||||
3 2.215373 1 H s 17 -2.215373 2 H s
|
||||
2 -1.865437 1 H s 16 1.865437 2 H s
|
||||
|
||||
Vector 5 Occ=0.000000D+00 E= 6.362893D-01 Symmetry=eu
|
||||
MO Center= 2.0D-17, -1.8D-17, -6.6D-16, r^2= 1.1D+00
|
||||
Vector 5 Occ=0.000000D+00 E= 6.362894D-01 Symmetry=eu
|
||||
MO Center= -1.7D-16, -4.2D-17, -1.9D-17, r^2= 1.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
21 -0.579052 2 H px 7 -0.579052 1 H px
|
||||
7 0.570405 1 H px 21 0.570405 2 H px
|
||||
|
||||
Vector 6 Occ=0.000000D+00 E= 6.362893D-01 Symmetry=eu
|
||||
MO Center= 1.3D-17, 7.9D-17, 1.9D-16, r^2= 1.1D+00
|
||||
Vector 6 Occ=0.000000D+00 E= 6.362894D-01 Symmetry=eu
|
||||
MO Center= -9.3D-17, -2.3D-17, 6.5D-16, r^2= 1.1D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 -0.579052 1 H py 22 -0.579052 2 H py
|
||||
8 0.570405 1 H py 22 0.570405 2 H py
|
||||
|
||||
Vector 7 Occ=0.000000D+00 E= 1.034719D+00 Symmetry=a1g
|
||||
MO Center= -8.4D-18, 6.0D-18, -4.9D-16, r^2= 1.6D+00
|
||||
MO Center= 2.4D-18, -1.9D-18, 9.5D-16, r^2= 1.6D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
9 1.010540 1 H pz 23 -1.010540 2 H pz
|
||||
16 0.654484 2 H s 2 0.654484 1 H s
|
||||
17 -0.350114 2 H s 3 -0.350114 1 H s
|
||||
2 0.654484 1 H s 16 0.654484 2 H s
|
||||
3 -0.350114 1 H s 17 -0.350114 2 H s
|
||||
|
||||
Vector 8 Occ=0.000000D+00 E= 1.060042D+00 Symmetry=eg
|
||||
MO Center= -1.5D-19, 1.2D-19, 2.0D-16, r^2= 1.5D+00
|
||||
MO Center= -2.5D-19, 2.1D-19, -8.8D-16, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
7 -1.044871 1 H px 21 1.044871 2 H px
|
||||
22 -0.853971 2 H py 8 0.853971 1 H py
|
||||
7 1.038944 1 H px 21 -1.038944 2 H px
|
||||
8 -0.861171 1 H py 22 0.861171 2 H py
|
||||
|
||||
Vector 9 Occ=0.000000D+00 E= 1.060042D+00 Symmetry=eg
|
||||
MO Center= -2.2D-18, -2.7D-18, 4.6D-16, r^2= 1.5D+00
|
||||
MO Center= -3.2D-18, -3.8D-18, 4.6D-16, r^2= 1.5D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
8 1.044871 1 H py 22 -1.044871 2 H py
|
||||
7 0.853971 1 H px 21 -0.853971 2 H px
|
||||
8 1.038944 1 H py 22 -1.038944 2 H py
|
||||
7 0.861171 1 H px 21 -0.861171 2 H px
|
||||
|
||||
Vector 10 Occ=0.000000D+00 E= 1.472614D+00 Symmetry=a2u
|
||||
MO Center= 7.9D-18, 4.3D-17, 6.0D-16, r^2= 1.9D+00
|
||||
MO Center= 4.0D-17, -1.6D-18, 7.8D-15, r^2= 1.9D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
16 -11.349038 2 H s 2 11.349038 1 H s
|
||||
2 11.349038 1 H s 16 -11.349038 2 H s
|
||||
9 -5.753095 1 H pz 23 -5.753095 2 H pz
|
||||
26 -0.297341 2 H d 0 12 0.297341 1 H d 0
|
||||
12 0.297341 1 H d 0 26 -0.297341 2 H d 0
|
||||
|
||||
Vector 11 Occ=0.000000D+00 E= 2.224152D+00 Symmetry=a2u
|
||||
MO Center= -1.3D-17, 5.2D-18, -2.1D-15, r^2= 1.2D+00
|
||||
MO Center= -2.4D-17, -9.7D-18, 4.4D-15, r^2= 1.2D+00
|
||||
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
|
||||
----- ------------ --------------- ----- ------------ ---------------
|
||||
16 -3.988657 2 H s 2 3.988657 1 H s
|
||||
2 3.988657 1 H s 16 -3.988657 2 H s
|
||||
3 -1.319099 1 H s 17 1.319099 2 H s
|
||||
23 -1.017883 2 H pz 9 -1.017883 1 H pz
|
||||
15 0.725022 2 H s 1 -0.725022 1 H s
|
||||
20 -0.488910 2 H pz 6 -0.488910 1 H pz
|
||||
9 -1.017884 1 H pz 23 -1.017884 2 H pz
|
||||
1 -0.725022 1 H s 15 0.725022 2 H s
|
||||
6 -0.488910 1 H pz 20 -0.488910 2 H pz
|
||||
|
||||
|
||||
center of mass
|
||||
|
|
@ -522,13 +552,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0
|
|||
2 1 0 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 2 0 -1.709063 -0.854532 -0.854532 0.000000
|
||||
2 0 1 1 0.000000 0.000000 0.000000 0.000000
|
||||
2 0 0 2 -1.232632 -1.151358 -1.151358 1.070084
|
||||
2 0 0 2 -1.232631 -1.151357 -1.151357 1.070084
|
||||
|
||||
|
||||
Parallel integral file used 4 records with 0 large values
|
||||
|
||||
|
||||
Task times cpu: 0.1s wall: 0.2s
|
||||
Task times cpu: 0.3s wall: 1.7s
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
Summary of allocated global arrays
|
||||
-----------------------------------
|
||||
No active global arrays
|
||||
|
|
@ -539,11 +575,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0
|
|||
------------------------------
|
||||
|
||||
create destroy get put acc scatter gather read&inc
|
||||
calls: 175 175 2130 1086 216 0 0 182
|
||||
number of processes/call 1.44e+00 1.11e+00 1.22e+00 0.00e+00 0.00e+00
|
||||
bytes total: 1.47e+06 3.90e+05 3.32e+05 0.00e+00 0.00e+00 1.46e+03
|
||||
bytes remote: 8.45e+05 1.87e+05 2.45e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
calls: 261 261 3252 1853 536 0 0 219
|
||||
number of processes/call 1.56e+00 1.11e+00 1.97e+00 0.00e+00 0.00e+00
|
||||
bytes total: 3.07e+06 5.99e+05 1.64e+06 0.00e+00 0.00e+00 1.75e+03
|
||||
bytes remote: 1.94e+06 2.89e+05 9.45e+05 0.00e+00 0.00e+00 0.00e+00
|
||||
Max memory consumed for GA by this process: 75488 bytes
|
||||
|
||||
MA_summarize_allocated_blocks: starting scan ...
|
||||
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
||||
MA usage statistics:
|
||||
|
|
@ -552,20 +589,13 @@ MA usage statistics:
|
|||
heap stack
|
||||
---- -----
|
||||
current number of blocks 0 0
|
||||
maximum number of blocks 27 54
|
||||
maximum number of blocks 27 53
|
||||
current total bytes 0 0
|
||||
maximum total bytes 1349120 22510584
|
||||
maximum total K-bytes 1350 22511
|
||||
maximum total M-bytes 2 23
|
||||
|
||||
|
||||
NWChem Input Module
|
||||
-------------------
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
CITATION
|
||||
--------
|
||||
Please cite the following reference when publishing
|
||||
|
|
@ -581,18 +611,19 @@ MA usage statistics:
|
|||
|
||||
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,
|
||||
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, G. Sandrone,
|
||||
M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
|
||||
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: 0.1s wall: 0.3s
|
||||
Total times cpu: 0.3s wall: 1.9s
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue