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<!DOCTYPE HTML SYSTEM "legacy.dtd">
<HTML>
<!-- DO NOT EDIT: this is a cleared public file -->
<HEAD><TITLE>scf benchmarks</TITLE></HEAD>
<BODY BACKGROUND="../../backgrounds/zsm.gif" BGCOLOR="FAEBD7">
<UL>
<LI><A HREF="../index.html">Return to NWChem benchmarks</A>
<LI><A HREF="../../nwchem.html">Return to NWChem home page</A>
</LI></UL><HR>
<H1>Massively-Parallel Self-Consistent Field Benchmarks</H1>
<P><I>The scaling of the distributed-data SCF is illustrated,
including some very fast in-core calculations on the CRAY-T3D (e.g.,
the total time for a 324 function, DZP basis, SCF on <I>C14F6H8</I> is
just 5.5 minutes). The excellent scaling of large in-core
calculations also proves that the direct algorithm will benefit fully
from the introduction of faster integral technology into NWChem.</I>
<H2>Background</H2>
<P>As part of our <A HREF="../../hpcci/hpcci.html">High-Performance
Computing and Communications Collaboration</A> we have collected a set
of benchmark calculations to use to help in establishing design goals
and in tracking performance. A paper is in preparation which compares
the performance of NWChem with other computational chemistry packages
on a variety of parallel computers. The current document picks out
certain interesting highlights.
<H2><I>Si108O194H81C5N</I> - zeolite fragment</H2>
<UL>
<LI> 2053 functions, minimal basis
<LI> 389 atoms, no symmetry
</UL>
<P>This system was of interest to PNNL researchers as an early
cluster model for reactions inside minerals. It is a fragment of the
zeolite ZSM-5, terminated with hydrogen atoms and with an embedded
pyridine molecule. The high sparsity and small basis caused
the previous version of NWChem to spend most of its time accessing
global arrays, but the current version spends less than 1.6% of the
time in global array accesses (CRAY-T3D, 256 nodes).
<P>This calculation would not be possible with a replicated-data
algorithm on many massively parallel computers since the Fock and
density matrices require at least 34 Mbytes (storing lower triangular
matrices). The distributed-data algorithm requires just 0.26
Mbytes/node (on 256 processors, storing full square matrices) leaving
much more memory to optimize the speed of integral evaluation.
<P>The following table presents wall times in hours for complete
SCF calculations on this system on several parallel computers. The
SP1 at Argonne National Laboratory is unusual since it has
SP1 compute nodes but uses an SP2 switch.
<PRE>
No. of
proc.s T3D KSR2 SP1
------ --- ---- ---
64 - - 5
72 - 4.4 -
128 2.9 - -
</PRE>
<H2><I>C14F6H8</I></H2>
<UL>
<LI> 324 functions, C(3s2p1d), F(3s2p1d), H(3s)
<LI> 28 atoms, no symmetry
</UL>
<P>This medium-sized molecule is representative of many routine
calculations and is also about the largest molecule without symmetry
for which it is practical to cache all integrals in memory. The
combination of massive parallelism and in-core algorithm makes for
very high performance. The distributed data method makes over 200
Mbytes more memory available for caching integrals than would be
available using a replicated-data approach.
<P>The following table presents total wall times in <I>seconds</I>
for a complete SCF calculation on this system using a fully in-core
algorithm on the NERSC CRAY-T3D which has 64 Mbytes of memory per
node.
<PRE>
T3D
Processors New (in-core)
---------- -------------
128 605
256 334
</PRE>
<H2><I>(Cp)Co(NO)(CH3)</I></H2>
<UL>
<LI> 114 function, minimal basis
<LI> 17 atoms, <I>Cs</I> symmetry
</UL>
<P>This cluster was provided by our industrial collaborators as being
representative of systems being considered as catalysts. Due to bugs,
previous versions of NWChem obtained only first-order convergence for
this system. This problem has been addressed and full, stable
second-order convergence is now obtained. In addition, <A
HREF="ddscf.html">optimizations in the use of linear algebra</A> has
significantly improved the scalability of this calculation.
<P> The following table presents total wall time in minutes for this
problem for the old and new versions of the code running on the KSR-2
and CRAY T3D. The drop-off in performance is typical for small
molecules and is due to poor load-balancing - the cobalt atom has
many more functions on it than the other atoms. The performance could be
enhanced by splitting large atoms, but this is only necessary for small
molecules.
<PRE>
KSR T3D
------------------------- -------------------------
No. of Old New New Old New New
proc.s Direct Direct In-core Direct Direct In-core
------ ------ ------ ------- ------ ------ -------
1 - 406.0 - - - -
8 - 53.2 7.5 - - -
16 38.0 29.6 4.5 - 31.0 -
32 31.8* 18.8 2.9 23 17.7 2.3
64 21.3** 12.3 2.8 15 10.9 -
128 - - - 11 7.9 -
* = 36 processor time
** = 72 processor time
</PRE>
<H2>Acknowledgments</H2>
This work was performed under the auspices of the High Performance
Computing and Communications Program of the Office of Scientific
Computing, U.S. Department of Energy under contract DE-AC6-76RLO 1830
with Battelle Memorial Institute which operates the Pacific Northwest
National Laboratory, a multiprogram national laboratory. This work
has made extensive use of software developed by the Molecular Science
Software Group of the Environmental Molecular Sciences Laboratory
project managed by the Office Health and Energy Research.
This research was performed in part using the Caltech Concurrent
Supercomputing Facilities (CCSF) operated by Caltech on behalf of the
Concurrent Supercomputing Consortium. Access to this facility was
provided by Pacific Northwest National Laboratory.
<P>
<HR>
<ADDRESS>Prepared by RJ Harrison: Email: nwchem-support@emsl.pnl.gov.</ADDRESS>
</BODY>
</HTML>

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<HTML>
<!-- DO NOT EDIT: this is a cleared public file -->
<HEAD><TITLE>distributed data scf</TITLE></HEAD>
<BODY BACKGROUND="../../backgrounds/zsm.gif" BGCOLOR="FAEBD7">
<UL>
<LI><A HREF="../../nwchem.html">Return to NWchem home page</A>
</LI></UL><HR>
<H1>Distributed-Data Massively-Parallel Self-Consistent Field</H1>
<H2>Adrian T. Wong and Robert J. Harrison</H2>
<P> <I>Recent significant optimizations to our distributed data SCF
algorithm are described. These result in superior scaling for smaller
molecules and an up to 7 fold increase in performance in very large
sparse systems.</I>
<H2>Background</H2>
<P>The simplest N-electron wavefunction in common use is a single
antisymmetric product (or ``Slater-determinant'') of one-electron
functions (or molecular orbitals, MOs) which are orthonormal linear
combinations of the atomic orbital (AO) basis functions. The expansion
coefficients are determined by minimization of the energy in the Self
Consistent Field (SCF) approach. This simplest of wavefunctions
determines many properties with surprising accuracy and recovers over
99% of the total energy.
<P>The computational kernel of the SCF algorithm is construction of the
Fock matrix <I>F</I> by contracting the integrals <I>(ij|kl)</I>
against the density matrix <I>D</I>
<PRE>
F = h + (1/2) SUM [ 2 (ij|kl) - (ik|jl) ] D
ij ij kl kl
</PRE>
<P> Symmetry and sparsity in the matrix of integrals <I>(ij|kl)</I>
must be exploited to avoid redundant computation. The major
computation is evaluation of the non-zero integrals and the largest
data requirements are due to the Fock and density matrices, both
<I>O(N*N)</I> with <I>N = O(1000)</I>. There are two major problems:
<UL>
<LI> distributing and accessing the matrices so as to minimize
communication costs
<LI> maintaining load balance in the presence of sparsity and
large variation in the cost of integral evaluation.
</UL>
<H2>Improved distributed data algorithm</H2>
<P> Our distributed data algorithm is modeled after that of a blocked
matrix-multiply algorithm for a high-performance workstation with a
small fast memory cache. This is because non-uniform memory access
(NUMA) is the fundamental performance issue for both workstations and
MPPs. The cost of accessing an element of the distributed density or Fock
matrices must be offset by using this element multiple times. To
achieve this re-use of data we simply stripmined the fourfold loop over
the basis function indices. Since the computation is a quartic
function of the block size while the communication is only a quadratic
function, the block size may be adjusted to ensure the computation time
dominates the communication time.
<P> We <I>previously</I> stripmined by grouping basis functions
according to their (usually atomic) centers. This had the advantage
that the geometrical sparsity may be exploited in the outer
stripmining loops. However, the granularity was fixed and was
inadequate for calculations on large molecules in small basis sets,
or when using machines with very high latencies. The <I>revised
algorithm</I> groups atoms into blocks, looping over quartets of
blocks of atoms, and then evaluating all integrals within a quartet of
blocks of atoms. Sparsity may still be exploited in the outer loops
and the performance gains include
<UL>
<LI> many fewer, larger messages,
<LI> elimination of sensitivity to message-passing latency,
<LI> reduction of communication costs to less than one percent, and
<LI> the ability to vectorize integral computation over many thousands
of atomic quartets.
</UL>
<P> All calculations will benefit from the vectorization of integral
evaluation, but most calculations benefit by only 10% from the
reduction in communication. However, the time to solution for our
ZSM-5 zeolite fragment test-case (389 atoms, 2053 function, STO-3G
basis, no symmetry) on 64 nodes of the IBM SP2 was reduced from over
40 hours to less than six. This is because the minimal basis set and
high latency of the IBM violated all the criteria for good performance
with the old algorithm. With the new code the Fock-build is completely
dominated by integral computation.
<P> The global array tools make it very easy to express
blocked algorithms since the library provides routines that enable
each process to access patches of arrays independently of all other
processes. This asynchrony makes the program easier to write and also
more efficient since there are no unnecessary synchronizations between
processes. In addition, since the data is readily accessed by any
process we can use full dynamic load balancing, implemented by using
an element of a global array as a shared counter.
<H2>Conventional SCF with memory caching</H2>
<P> Previous versions of NWChem have been fully-direct. The latest
version includes the ability to perform conventional SCF calculations,
caching integrals in memory where possible and storing additional
integrals on disk. The blocking described in the above section is
constrained to keep blocks less than 256 functions, and we can thus
pack integral labels one per byte <I>independent</I> of the actual
basis dimension. Data compression is also used to compress the
integral values to 32 bits, maintaining a fixed overall precision
which defaults to 10^-9. Thus, an integral and its labels
are packed into 64 bits, a 33-100 percent saving over most other codes.
<P>The frugal memory usage of the distributed data algorithm also
permits much more memory to be used to cache integrals in memory. For
instance, in the 324 function in-core calculation described in the <A
HREF="bench.html">benchmarking section</A>, a replicated-data approach
would have <I>wasted</I> over 200 Mbytes of memory that NWChem uses to
cache integrals.
<P>This functionality will be extended to include semi-direct algorithms.
<H2>Reducing linear algebra overhead</H2>
<P>Linear algebra components in a conventional SCF algorithm include
<UL>
<LI> matrix diagonalization,
<LI> matrix multiplication and
<LI> orthogonalization.
</UL>
To this list our quadratically convergent algorithm adds
<UL>
<LI> matrix exponentiation.
</UL>
With <A HREF="../peigs/peigs.html">PeIGS</A> and <A
HREF="http://www.netlib.org/scalapack/">ScaLAPACK</A> we now have
quite efficient matrix diagonalization and orthogonalization
routines, but these operations still take much longer than a matrix
multiplication. This is because the latter both parallelizes more
readily and also drives a single processor at peak speed.
<P> We have restructured the SCF code to rephrase as much linear
algebra as possible as matrix multiplication operations. Most novel
is the new matrix exponentiation routine that provides an accurate
unitary approximation, which eliminates the necessity of
orthogonalization and stabilizes the initial search step when large
rotations are applied. The new matrix exponentiation algorithm (a
modification of one due to Moler) is
<OL>
<LI> scale the matrix by a power of two so the largest element is less
than 0.01,
<LI> use a 3rd order taylor series approximation to the exponential,
<LI> repeatedly square the result to undo the scaling, and
<LI> if the largest element of the original was greater than 0.001
apply one iteration of a quadratically convergent symmetric
orthogonalization (two matrix multiplications).
</OL>
This is tailored to the antisymmetric matrices typical of our
applications and may not be stable for more general matrices.
<P>The net result is that in a typical calculation
<UL>
<LI> one general real symmetric diagonalization is performed (to
generate orthonormal, energy weighted starting guess orbitals),
<LI> one or two real symmetric diagonalizations (to make the
orbital-Hessian more diagonally dominant, and to
canonicalize the final orbitals),
<LI> one or more matrix exponentials are performed each
macro-iteration, and
<LI> no orthogonalizations are performed.
</UL>
As a result, small and in-core calculations are up to 30% improved on
large numbers of processors.
<H2>Acknowledgments</H2>
<P>This work was performed under the auspices of the High Performance
Computing and Communications Program of the Office of Scientific
Computing, U.S. Department of Energy under contract DE-AC6-76RLO 1830
with Battelle Memorial Institute which operates the Pacific Northwest
National Laboratory, a multiprogram national laboratory. This work
has made extensive use of software developed by the Molecular Science
Software Group of the Environmental Molecular Sciences Laboratory
project managed by the Office Health and Energy Research.
<P>
<HR>
<ADDRESS>Prepared by RJ Harrison: Email: nwchem-support@emsl.pnl.gov.</ADDRESS>
</BODY>
</HTML>

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<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<meta name="Author" content="Apra, Edo">
<meta name="GENERATOR" content="Mozilla/4.76 [en]C-CCK-MCD (Windows NT 5.0; U) [Netscape]">
<title>back</title>
</head>
<body>
Help and support from the following individuals and institutions was
<br>provided durring the collection of these benchmark data:
<ul>
<li>Balaji Veerharghavan (IBM)</li>
<li>
Compaq TestDrive program</li>
<li>
David Addison and Duncan Roweth (Quadrics)</li>
<li>Gerardo Cisneros (SGI)</li>
<li>
Martyn Guest (Daresbury Laboratory)</li>
<li>
Oak Ridge National Laboratory</li>
<li>
Ohio State Computing Center</li>
<li>
Pittsburgh Supercomputing Center</li>
<li>
Sigismondo Boschi (Cineca)
<li>
University of Kentucky Computing Center</li>
<li>University of Buffalo CCR</li>
<li> NCSA </li>
</ul>
</body>
</html>

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start siosi3
memory 450 mb noverify
geometry units au noautoz noautosym noprint
O 0.000000 0.000000 0.000000
Si 3.014576 0.000000 0.000000
Si -2.508676 -1.669137 0.090355
O 3.981166 -1.323122 -2.508935
O 3.870273 2.910825 0.000000
O 4.041116 -1.465033 2.376888
O -2.655663 -3.328781 -2.400368
O -2.480544 -3.435889 2.483573
O -4.832471 0.280842 0.142363
Si 5.637169 -3.319181 -4.029830
Si 5.930953 4.953101 0.791790
Si 5.468246 -2.250324 4.885188
Si -7.654391 0.847590 1.014023
Si -3.158194 -4.857247 5.026302
Si -2.974151 -5.921535 -3.888964
H 5.270061 -6.079998 -2.949279
H 8.494671 -2.562004 -3.822741
H 4.688562 -3.250915 -6.887353
H 4.114112 -1.013523 7.254688
H 5.390639 -5.229699 5.239395
H 8.311107 -1.375146 4.719652
H 5.236878 7.507709 -0.616368
H 5.938739 5.355645 3.732678
H 8.621652 4.058320 -0.087848
H -1.107625 -8.007345 -2.844945
H -5.765149 -6.871347 -3.589463
H -2.308182 -5.365343 -6.772894
H -2.645080 -3.056162 7.365261
H -1.433339 -7.291917 5.351028
H -6.013502 -5.704069 4.953988
H -8.533456 3.346292 -0.391100
H -7.795607 1.205101 3.957357
H -9.424475 -1.395251 0.207369
end
basis "ao basis" cartesian noprint
O s # deMon-OXYGEN (621/41/1*)
5222.9020000000 -0.0019363720
782.5399000000 -0.0148506700
177.2674000000 -0.0733187000
49.5166900000 -0.2451162000
15.6664400000 -0.4802847000
5.1793600000 -0.3359427000
O s
10.6014400000 0.0788058200
0.9423171000 -0.5676952000
O s
0.2774746000 1.0000000000
O p
33.4241300000 0.0175603300
7.6221710000 0.1076300000
2.2382090000 0.3235255000
0.6867300000 0.4832229000
O p
0.1938135000 1.0000000000
O d
0.8000000000 1.0000000000
Si s # Si
17268.5800000000 -0.0017973950
2586.6510000000 -0.0137970400
585.6364000000 -0.0687807200
163.7736000000 -0.2352508000
52.2670300000 -0.4766194000
17.5416800000 -0.3507726000
Si s
35.1241400000 0.0902137000
3.5654230000 -0.5722548000
1.2591470000 -0.5045537000
Si s
1.9470140000 -0.1508352000
0.2367573000 0.6745594000
Si s
0.0858966400 1.0000000000
Si p
159.6817000000 -0.0123932000
37.2581700000 -0.0850800400
11.4382500000 -0.2905513000
3.8278340000 -0.4985588000
1.2679000000 -0.3325624000
Si p
0.5344095000 -0.2264369000
0.1829031000 -0.5553035000
Si p
0.0617872600 1.0000000000
Si d
0.4500000000 1.0000000000
H s # deMon-HYDROGEN (41/1*)
50.9991800000 0.0096604760
7.4832180000 0.0737288600
1.7774680000 0.2958581000
0.5193295000 0.7159053000
H s
0.1541100000 1.0000000000
H p
0.7500000000 1.0000000000
end
basis "cd basis" cartesian noprint
O s # deMon-OXYGEN (4,3)
2000.00000000 1.0000000000
O s
400.00000000 1.0000000000
O s
100.00000000 1.0000000000
O s
25.00000000 1.0000000000
O sp
7.80000000 1.0000000000 1.0000000000
O sp
1.56000000 1.0000000000 1.0000000000
O sp
0.39000000 1.0000000000 1.0000000000
O d
7.80000000 1.0000000000
O d
1.56000000 1.0000000000
O d
0.39000000 1.0000000000
Si s # deMon-SILICON (5,4)
9830.00000000 1.0000000000
Si s
1966.00000000 1.0000000000
Si s
492.00000000 1.0000000000
Si s
123.00000000 1.0000000000
Si s
30.72000000 1.0000000000
Si sp
9.60000000 1.0000000000 1.0000000000
Si sp
1.92000000 1.0000000000 1.0000000000
Si sp
0.48000000 1.0000000000 1.0000000000
Si sp
0.12000000 1.0000000000 1.0000000000
Si d
9.60000000 1.0000000000
Si d
1.92000000 1.0000000000
Si d
0.48000000 1.0000000000
Si d
0.12000000 1.0000000000
H s # deMon-HYDROGEN (3,1)
45.00000000 1.0000000000
H s
7.50000000 1.0000000000
H s
0.30000000 1.0000000000
H sp
1.50000000 1.0000000000 1.0000000000
H d
1.50000000 1.0000000000
end
dft
noio
noprint "final vectors analysis" multipole
tolerances acccoul 10
convergence damp 70 ncydp 2
end
set tolguess 1d-5
#uncomment the following line in a cluster environment
#set dft:xcreplicated t
task dft

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start siosi5
#permanent_dir /scratch
#scratch_dir /scratch
set dft:reorth logical .false.
#memory 10000 mb noverify
#memory stack 1200 mb heap 180 mb global 399 mb noverify#
#memory stack 3400 mb heap 180 mb global 499 mb noverify#
memory stack 5450 mb heap 180 mb global 499 mb noverify#
geometry units au noautoz noautosym noprint
O .0000000 .0000000 .0000000
Si -2.9007302 -.8182516 -.0831480
Si 2.8704946 -.9202968 -.0793685
O -3.5016632 -1.9766539 -2.7797877
O -3.4581995 -2.8345898 2.0314560
O -4.5164464 1.7196511 .3080254
O 3.4317434 -2.0975964 -2.7741185
O 3.3542646 -2.9536426 2.0352355
O 4.5750279 1.5590244 .3136946
Si -4.5693587 -4.1063757 -4.6166019
Si -4.5863663 -4.3312532 4.3614888
Si -7.0467902 2.9876576 1.3265880
Si 4.4257395 -4.2632230 -4.6109327
Si 4.4238498 -4.4899902 4.3671580
Si 7.1450560 2.7382137 1.3360367
O -3.4487509 -6.7897874 -3.9306312
O -7.5211116 -4.1895237 -4.3803861
O -3.7095332 -3.3693824 -7.4077280
O -3.5923701 -3.1293871 6.9201785
O -3.6963051 -7.1960786 4.2896792
O -7.5626855 -4.2462155 4.2443258
O -9.4032792 1.5325682 .2532234
O -7.0940334 5.8109091 .3155843
O -7.1280484 2.9441939 4.2934587
O 3.2125351 -6.9069504 -3.9249620
O 7.3756026 -4.4521957 -4.3709374
O 3.5980393 -3.4997735 -7.4020588
O 3.4676482 -3.2541091 6.9239580
O 3.4317434 -7.3226903 4.2953484
O 7.4020588 -4.5107772 4.2556641
O 7.2905649 5.5576857 .3250330
O 7.2187553 2.6909706 4.3029073
O 9.4486326 1.2018661 .2664514
Si -3.0575775 -9.5525676 -2.9063994
Si -10.4936514 -3.9136236 -4.5844765
Si -2.9800987 -4.1687367 -10.2120821
Si -2.9366350 -.9316352 8.8325818
Si -3.0802542 -9.7906731 2.9517528
Si -10.5219973 -4.1290524 4.3388121
Si -11.6274873 -.4384166 -.1058247
Si -8.2089720 8.6190427 .4592035
Si -6.9882087 2.8931713 7.2641087
Si 2.7230959 -9.6527231 -2.9026199
Si 10.3538116 -4.2802306 -4.5712485
Si 2.8459281 -4.2726717 -10.2083027
Si 2.8893919 -1.0336804 8.8363612
Si 2.7268754 -9.8927183 2.9555323
Si 10.3613705 -4.4975491 4.3520402
Si 8.5056591 8.3261351 .4705419
Si 7.0751361 2.6456171 7.2735574
Si 11.6048106 -.8484872 -.0907069
O -3.7284304 -9.6187080 .0207870
O -.1795240 -10.3783781 -3.3901694
O -11.4649708 -1.6591799 -2.8553768
O -.0793685 -4.8943917 -10.3632602
O -4.4389676 1.5684730 8.1371624
O -.0113384 -.3004665 8.7267571
O -.1870829 -10.5352254 3.4128461
O -11.5292215 -2.5945945 1.9804334
O 3.3863899 -9.7434299 .0264562
O 11.4026098 -2.0616916 -2.8383692
O 4.4805416 1.4116257 8.1428316
O 11.4271763 -2.9971063 1.9955512
H -4.6184916 -11.3024543 -4.2103107
H -11.6766202 -6.1888544 -3.7964606
H -11.2476523 -3.3051317 -7.0864745
H -3.4978838 -2.0598019 -11.7843346
H -4.4030628 -6.3097969 -10.9887597
H -3.6150468 -1.7952402 11.2797776
H -4.5523512 -11.7238633 4.0912579
H -11.3667050 -2.9498631 6.5951456
H -11.5972517 -6.5894764 4.2915689
H -13.9801968 .8465975 .0094486
H -10.8904939 8.6020351 .5385721
H -7.3208005 9.9248437 -1.7102025
H -7.2584396 9.8133498 2.6682938
H -7.0071059 5.4046178 8.2089720
H -9.0801359 1.5401271 8.2599946
H 4.2216490 -11.4593016 -4.2046415
H 11.4555222 -6.5970353 -3.7813428
H 11.1323789 -3.7000845 -7.0713566
H 3.4374125 -2.1807444 -11.7805551
H 4.1933031 -6.4609750 -10.9830905
H 3.5337886 -1.9218519 11.2835571
H 4.1290524 -11.8769312 4.0950374
H 11.2438728 -3.3485954 6.6102634
H 11.3515872 -6.9900984 4.3085765
H 7.6666205 9.6602820 -1.6988641
H 7.5948109 9.5525676 2.6758528
H 11.1852913 8.2127515 .5536899
H 7.1828505 5.1551739 8.2184206
H 9.1160407 1.2188736 8.2732227
H 13.9990941 .3552686 .0283459
end
basis "ao basis" cartesian noprint
O s # deMon-OXYGEN (621/41/1*)
5222.9020000000 -0.0019363720
782.5399000000 -0.0148506700
177.2674000000 -0.0733187000
49.5166900000 -0.2451162000
15.6664400000 -0.4802847000
5.1793600000 -0.3359427000
O s
10.6014400000 0.0788058200
0.9423171000 -0.5676952000
O s
0.2774746000 1.0000000000
O p
33.4241300000 0.0175603300
7.6221710000 0.1076300000
2.2382090000 0.3235255000
0.6867300000 0.4832229000
O p
0.1938135000 1.0000000000
O d
0.8000000000 1.0000000000
Si s # Si
17268.5800000000 -0.0017973950
2586.6510000000 -0.0137970400
585.6364000000 -0.0687807200
163.7736000000 -0.2352508000
52.2670300000 -0.4766194000
17.5416800000 -0.3507726000
Si s
35.1241400000 0.0902137000
3.5654230000 -0.5722548000
1.2591470000 -0.5045537000
Si s
1.9470140000 -0.1508352000
0.2367573000 0.6745594000
Si s
0.0858966400 1.0000000000
Si p
159.6817000000 -0.0123932000
37.2581700000 -0.0850800400
11.4382500000 -0.2905513000
3.8278340000 -0.4985588000
1.2679000000 -0.3325624000
Si p
0.5344095000 -0.2264369000
0.1829031000 -0.5553035000
Si p
0.0617872600 1.0000000000
Si d
0.4500000000 1.0000000000
H s # deMon-HYDROGEN (41/1*)
50.9991800000 0.0096604760
7.4832180000 0.0737288600
1.7774680000 0.2958581000
0.5193295000 0.7159053000
H s
0.1541100000 1.0000000000
H p
0.7500000000 1.0000000000
end
basis "cd basis" cartesian noprint
O s # deMon-OXYGEN (4,3)
2000.00000000 1.0000000000
O s
400.00000000 1.0000000000
O s
100.00000000 1.0000000000
O s
25.00000000 1.0000000000
O sp
7.80000000 1.0000000000 1.0000000000
O sp
1.56000000 1.0000000000 1.0000000000
O sp
0.39000000 1.0000000000 1.0000000000
O d
7.80000000 1.0000000000
O d
1.56000000 1.0000000000
O d
0.39000000 1.0000000000
Si s # deMon-SILICON (5,4)
9830.00000000 1.0000000000
Si s
1966.00000000 1.0000000000
Si s
492.00000000 1.0000000000
Si s
123.00000000 1.0000000000
Si s
30.72000000 1.0000000000
Si sp
9.60000000 1.0000000000 1.0000000000
Si sp
1.92000000 1.0000000000 1.0000000000
Si sp
0.48000000 1.0000000000 1.0000000000
Si sp
0.12000000 1.0000000000 1.0000000000
Si d
9.60000000 1.0000000000
Si d
1.92000000 1.0000000000
Si d
0.48000000 1.0000000000
Si d
0.12000000 1.0000000000
H s # deMon-HYDROGEN (3,1)
45.00000000 1.0000000000
H s
7.50000000 1.0000000000
H s
0.30000000 1.0000000000
H sp
1.50000000 1.0000000000 1.0000000000
H d
1.50000000 1.0000000000
end
dft
noio
end
#set dft:xcreplicated logical .true.
set quickguess t
set dft:pstat t
task dft energy

154
web/benchmarks/dft/siosi6.nw Normal file
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@ -0,0 +1,154 @@
title siosi6
memory stack 230 mb heap 180 mb global 90 mb
set dft:reorth logical .false.
start siosi6
geometry units au noautoz noautosym noprint
O .0000000 .0000000 .0000000
Si 2.9045097 -.8069132 .0491329
Si -2.8648254 -.9373044 .0151178
O 3.5016632 -2.1127143 2.6777425
O 3.4827660 -2.6966397 -2.1731855
O 4.5088875 1.7574457 -.1908624
O -3.4298536 -2.2695616 2.6380582
O -3.3296981 -2.8515973 -2.2128698
O -4.5825868 1.5514655 -.2456644
Si 4.5731382 -4.3369224 4.3955039
Si 4.6279402 -4.0534634 -4.5788074
Si 7.0354518 3.0953720 -1.1262770
Si -4.4219601 -4.5410128 4.3425915
Si -4.3822758 -4.2594436 -4.6336094
Si -7.1545046 2.7722288 -1.2094250
O 3.4695379 -6.9825395 3.5545756
O 7.5267807 -4.3917244 4.1687367
O 3.6981948 -3.7643352 7.2206450
O 3.6358338 -2.7155370 -7.0694669
O 3.7529969 -6.9220682 -4.6751834
O 7.6023698 -3.9608668 -4.4465265
O 9.3957203 1.5930395 -.1266117
O 7.0619080 5.8562625 .0434637
O 7.1280484 3.2182043 -4.0893682
O -3.1917481 -7.1337176 3.5148913
O -7.3680437 -4.7318752 4.0799196
O -3.6093777 -3.9306312 7.1771813
O -3.4241845 -2.8761638 -7.1129306
O -3.3750516 -7.0845847 -4.7167574
O -7.3604848 -4.3010176 -4.5353436
O -7.3189108 5.5293398 -.0415740
O -7.2168656 2.8931713 -4.1744059
O -9.4543018 1.1659613 -.2381055
Si 3.0991515 -9.6848484 2.3753862
Si 10.4955411 -4.1120449 4.4011731
Si 2.9630912 -4.7243163 9.9720868
Si 2.9763193 -.4157398 -8.8571482
Si 3.1445049 -9.5922518 -3.4884352
Si 10.5616815 -3.8229168 -4.5202258
Si 11.6293770 -.3836145 .1303911
Si 8.1636186 8.6738447 .0623610
Si 7.0014368 3.3372570 -7.0600183
Si -2.6834117 -9.8171293 2.3413712
Si -10.3481424 -4.5863663 4.2764511
Si -2.8629357 -4.8584869 9.9380718
Si -2.8497076 -.5480207 -8.8930530
Si -2.6607349 -9.7245327 -3.5224502
Si -10.3197965 -4.2972381 -4.6430581
Si -8.5491228 8.2940097 -.0359048
Si -7.0600183 3.0160035 -7.1431662
Si -11.6010311 -.9108482 -.0075589
O 3.7813428 -9.5828032 -.5480207
O 4.8490383 -11.7144147 3.7284304
O .2229877 -10.5522329 2.7986850
O 11.8315777 -6.5875867 3.3845002
O 11.4630811 -1.7593354 2.8043542
O 11.3308002 -3.5848112 7.2546601
O 3.5186708 -2.4736520 11.8561442
O 4.5599101 -7.1507252 10.7090802
O .0642507 -5.4726480 10.0703526
O 4.4616443 2.0484635 -8.0162199
O 3.7529969 -1.2226531 -11.6482743
O .0472432 .1946418 -8.7305365
O 4.8169129 -11.6803996 -4.8811636
O .2588925 -10.3235760 -4.0024408
O 11.5084345 -2.3602684 -6.9598628
O 11.7881140 -6.5875867 -4.6203813
O 11.5500085 -2.4169602 -2.0749197
O 14.2617661 1.0790338 .0925966
O 11.1248200 8.6757345 -.0132281
O 7.1526149 9.9872047 2.5624692
O 7.1072614 10.1364931 -2.3205842
O 7.0108854 6.1983030 -7.9538589
O 9.3446976 1.9048443 -8.2410974
O -3.3315879 -9.7434299 -.5914844
O -4.3539299 -11.9222846 3.6736284
O -11.5575674 -7.1185998 3.2465502
O -11.4026098 -2.2790102 2.6701836
O -11.2400933 -4.0988168 7.1204895
O -3.5413475 -2.6342788 11.8145702
O -4.3577094 -7.3529259 10.6561679
O -4.4559751 1.8462628 -8.0691322
O -3.5545756 -1.3889490 -11.6917380
O -4.2216490 -11.8863798 -4.9340759
O -11.3043440 -2.8780535 -7.0940334
O -11.4215071 -7.1148204 -4.7583314
O -11.4026098 -2.9404145 -2.2109800
O -7.6288260 9.6508333 2.4736520
O -7.5305602 9.8039012 -2.4075116
O -11.5046551 8.1617288 -.1473987
O -7.1904094 5.8751598 -8.0388966
O -9.3239107 1.4796559 -8.3525912
O -14.2938914 .4289679 -.0755891
Si 11.5802441 .0037795 -8.7928975
H 6.5989250 -12.5553430 3.8739394
H 11.9222846 -8.4168419 2.7249856
H 11.4895372 -4.3369224 9.0423414
H 4.1233833 -1.6459518 13.5115446
H 6.2436564 -7.9349617 11.2948954
H 4.2991278 -.7502214 -13.4548528
H 6.5573510 -12.5458944 -4.9435246
H 11.8882695 -8.4073933 -3.9381901
H 15.2746595 2.5114465 -.7445522
H 13.0693486 8.7003009 .0736993
H 7.0354518 11.4687503 3.8210270
H 6.9957676 11.5103242 -3.6925256
H 7.8064603 7.8726007 -8.5453433
H -6.0641324 -12.8444712 3.8002400
H -11.5594571 -8.9497448 2.5851459
H -11.3856023 -4.8565972 8.9062811
H -4.2027518 -1.8349245 13.4624117
H -6.0074406 -8.2146412 11.2211961
H -4.0988168 -.9410838 -13.5039857
H -5.9224029 -12.8312431 -5.0172239
H -11.4460735 -8.9384064 -4.0761401
H -7.5948109 11.1361584 3.7340996
H -7.4663095 11.1815118 -3.7775633
H -13.4491836 8.0955884 -.0831480
H -8.0540144 7.5116629 -8.6398297
H -15.3634766 1.8141375 -.9278557
H 11.4233968 -.5555796 -10.7695514
H 13.3358001 1.0658058 -8.6058146
Si -11.4630811 -.5215645 -8.9289578
H -13.2677699 .4592035 -8.7607721
H -11.2571009 -1.0733647 -10.9037220
end
dft
noio
convergence nolevelshifting diis 6
noprint "final vectors analysis" multipole
tolerances acccoul 10
end
set tolguess 1d-5
basis "ao basis" cartesian noprint segment
H library "DZVP2 (DFT Orbital)"
O library "DZVP (DFT Orbital)"
Si library "DZVP (DFT Orbital)"
end
basis "cd basis" cartesian noprint segment
H library "DGauss A2 DFT Coulomb Fitting"
O library "DGauss A1 DFT Coulomb Fitting"
Si library "DGauss A1 DFT Coulomb Fitting"
end
#uncomment the following line in a cluster environment
#set dft:xcreplicated t
task dft

433
web/benchmarks/dft/siosi7.nw Normal file
View file

@ -0,0 +1,433 @@
Title "siosi7"
Start siosi7_e
memory stack 1400 mb heap 180 mb global 94 mb noverify
set dft:reorth logical .false.
echo
charge 0
geometry units angstrom noautosym noautoz noprint
O 4.78800 -3.99500 4.48600
Si 3.23700 -3.83600 4.19900
Si 6.30100 -3.91100 3.98200
O 7.24200 -4.17000 5.23200
O 2.46900 -3.91700 5.59900
O 2.96300 -2.42900 3.51600
O 6.53800 -5.02100 2.86600
O 6.56500 -2.47700 3.34700
O 2.69700 -4.99300 3.24000
Si 2.48800 -6.27900 2.32500
Si 2.54500 -1.44000 2.34200
Si 7.30300 -6.28900 2.25100
Si 1.14100 -4.48400 6.29100
Si 8.62700 -4.43200 5.96900
Si 7.31200 -1.46200 2.37400
O 3.01200 -7.57800 3.06000
O 3.34600 -1.77900 1.00700
O 3.30600 -6.13300 0.969000
O 6.74500 -7.63500 2.90000
O 4.91800 -8.52300 4.56300
O 1.27900 -6.05000 6.55800
O 7.25200 -7.91800 5.46400
O 6.83000 -1.65300 0.873000
O 2.89900 0.0460000 2.80500
O 2.59800 -8.08700 5.59600
O 8.53700 -3.80800 7.43800
Si 3.35900 -8.55400 4.26800
Si 6.47100 -8.52300 4.20000
O 6.96200 0.0260000 2.83400
O 8.93000 -5.99600 6.06200
O -0.114000 -4.22000 5.35800
O 8.85600 -6.14100 2.55700
O 7.03100 -6.33000 0.679000
O 0.944000 -3.73400 7.69200
O 9.81500 -3.74400 5.16400
O 8.87900 -1.71100 2.45200
O 0.988000 -1.57000 2.04400
O 0.941000 -6.41200 1.99200
O 3.10200 -3.94100 -0.422000
O 6.93600 -3.94300 -0.361000
Si 3.50200 -5.49300 -0.481000
Si 3.51000 -2.39300 -0.460000
Si 1.20700 -7.60800 6.23200
Si 8.62900 -7.56000 6.19300
Si 6.56400 -2.38700 -0.517000
Si 6.58900 -5.49100 -0.616000
O 5.03000 -5.67400 -0.904000
O 5.03200 -2.21400 -0.932000
Si -1.15800 -3.93300 4.18800
O -0.923000 -2.47300 3.60000
O 4.94300 1.53000 2.12200
Si 3.39000 1.53000 2.48400
O -0.983000 -4.99300 3.00500
Si 6.50200 1.50000 2.41600
O 0.0210000 -7.88800 5.20300
Si 9.22100 -3.74600 8.87100
Si -0.640000 -6.30800 2.18700
Si 11.1260 -3.76800 4.24300
O 8.51500 -7.97800 7.73200
O 2.89900 -10.0270 3.85000
Si -0.581000 -1.54400 2.11200
Si 10.4450 -6.28100 2.51500
O 6.96200 -10.0070 3.87900
Si 0.427000 -3.77200 9.19900
O 11.0920 -5.03700 3.27700
Si 10.4440 -1.42800 2.38500
O 8.65800 -2.45500 9.61700
O 0.949000 -8.42100 7.57800
O 3.11700 2.41900 3.78500
O 11.1900 -2.42500 3.37800
O 1.07400 -5.01700 9.96100
O 8.87800 -5.06100 9.68900
O 9.84500 -8.35200 5.52800
O 2.57400 -1.63700 -1.49100
O 2.58000 -6.23300 -1.54100
O 6.85000 2.47500 3.62400
O 0.872000 -2.41500 9.90300
O 7.46800 -1.71900 -1.64300
O -1.20300 -7.59800 2.93300
O 7.38100 -6.02600 -1.89400
O 10.8900 -7.63900 3.21900
O -1.05600 -0.0640000 2.72800
O 2.61000 2.13500 1.22100
O -1.34600 -2.07500 1.04800
O 7.26300 1.96600 1.08800
O 10.8020 -3.64100 8.67600
O 10.7490 0.0780000 2.81300
O -2.63600 -4.02700 4.79000
Si -1.15300 -8.45700 4.27600
O 10.9610 -6.32000 1.00800
O -1.32500 -6.24500 0.754000
O 10.9670 -1.63300 0.894000
O 1.17200 -7.62900 10.0620
O -1.16200 -3.91300 9.24100
O -0.931000 -4.05800 -0.622000
O 7.22500 -6.02600 11.4740
O 12.4420 -3.82000 5.14300
Si 9.28000 -8.50900 8.79600
Si 11.0200 -8.61400 4.47300
O -0.0160000 -1.70100 -1.15600
Si 1.10900 -6.28500 10.9270
Si 8.70300 -6.12100 10.8720
Si 0.427000 -8.62600 9.06900
Si 2.55000 -11.5150 4.31000
Si 7.31600 -11.4930 4.34200
Si 8.70800 -1.59600 10.9600
Si -1.23300 -2.49300 -0.491000
O 9.90300 -5.83300 -1.32600
O 11.2970 -4.00300 -0.126000
O 8.93900 -7.58000 10.2840
O 7.31200 -1.71900 11.7250
O 3.03100 -11.7060 5.81100
O 2.42400 -6.23300 11.8270
Si 1.15900 -1.44000 -2.21100
O -0.0460000 -6.31000 -1.52000
Si 2.55800 3.76400 4.43300
Si 1.00300 -1.44000 11.1570
Si 1.26500 -6.28500 -2.44100
O 2.83000 3.72400 6.00500
O 2.41800 -1.63700 11.8780
O 6.51600 -11.8330 5.67700
Si -1.23400 -5.62200 -0.715000
O 0.0160000 1.70100 1.15600
O 4.87600 -2.21400 12.4360
O 4.87400 -5.67400 12.4640
O 10.0380 -2.16600 -1.48100
Si 11.1590 -5.57000 -0.393000
Si 7.37400 3.77400 4.35900
O 6.55500 3.92100 5.71500
Si 11.2250 -2.44500 -0.452000
O -0.888000 -9.97500 3.87100
O -2.98600 -3.72400 7.36300
O 0.899000 0.0640000 10.6400
O 8.97300 -0.0780000 10.5550
O -3.08200 -6.11100 6.32300
Si 8.85900 -6.12100 -2.49600
Si 8.86400 -1.59600 -2.40800
Si -1.15900 1.44000 2.21100
Si -3.42900 -4.56200 6.06800
Si 1.23300 2.49300 0.491000
O 9.84100 2.16600 1.48100
Si 8.65400 2.44500 0.452000
O -2.55000 -8.33400 5.04100
Si 6.43300 -5.49100 12.7520
Si 11.0150 1.59600 2.40800
O 12.9630 -6.11300 6.26200
O 10.8490 -8.48300 8.72800
Si 3.34600 -5.49300 12.8870
O 8.87300 -11.6240 4.64000
O 0.982000 -11.7650 4.23200
O 2.94600 -3.94100 12.9460
Si 6.40800 -2.38700 12.8510
O 10.9170 -10.1180 3.95600
O 8.92000 3.64100 4.69200
Si 3.35400 -2.39300 12.9080
O -1.13900 -8.34200 9.13600
O -1.02900 2.41500 3.46500
O 1.23100 -5.01700 -3.40800
Si -2.71500 -3.76400 8.93500
O 8.80600 -9.98900 9.41200
O 3.29700 -12.5310 3.33700
O 6.78000 -3.94300 13.0070
Si 13.3640 -4.56000 6.20300
O 1.00500 3.91300 4.12700
O 8.91200 1.63300 -0.894000
Si 12.3490 -3.77400 9.00900
O 6.89900 -12.4820 3.16800
O 4.82900 -12.2670 7.61600
O 12.4350 -8.41700 5.19400
O 7.28700 -11.6900 8.17500
O 0.732000 -10.1320 9.49700
O 1.34600 2.07500 -1.04800
O 4.83100 4.37900 7.58800
O 1.02900 -2.41500 -3.46500
O 13.1680 -3.92100 7.65300
Si 3.29700 -12.4400 7.20100
Si 6.35100 -12.4460 7.14400
O 2.39300 -11.7730 8.32700
O 7.28100 3.82000 8.22500
O 11.0650 2.45500 3.75100
O 1.05600 0.0640000 -2.72800
Si 6.35900 4.56000 7.16500
Si 3.27200 4.56200 7.30000
O 9.88200 -2.16600 11.8870
O 3.32300 5.03300 3.81800
Si -3.45400 -7.66700 6.16700
O -0.202000 -6.31000 11.8480
Si -0.583000 -11.4810 4.29900
O 9.74700 -5.83300 12.0420
O 8.53300 2.42500 9.99000
O 9.03400 -5.06100 -3.67900
O 1.32900 -7.62900 -3.30600
O 0.766000 2.47300 9.76800
O 8.81400 -2.45500 -3.75100
O 2.48000 4.02700 8.57800
O 9.13000 -0.0780000 -2.81300
O 9.09500 -7.58000 -3.08400
O 7.16400 5.06100 3.44400
Si -0.584000 3.77200 4.17000
O -0.173000 -1.70100 12.2120
Si 10.4430 -11.5980 4.57200
Si 13.3710 -7.66100 6.22400
O -2.61000 -2.13500 -1.22100
Si 8.70200 -11.4930 8.89500
O 12.5590 -5.06100 9.92400
Si 9.27800 1.42800 10.9830
Si 0.581000 1.54400 -2.11200
O -3.18800 -8.40100 7.55700
Si 10.5010 3.74600 4.49700
Si 0.584000 -3.77200 -4.17000
O -3.27300 -2.41900 9.58400
O -2.61900 -5.88300 -1.45200
Si 0.997000 -11.6500 9.09200
O 0.931000 4.05800 0.622000
O -2.57400 1.63700 1.49100
O 12.4870 -6.13700 -1.08500
O -3.47900 -5.03300 9.55000
O 12.8730 -2.47500 9.74400
Si 0.425000 1.54400 11.2560
O -1.10500 -11.6860 5.79000
O -1.10000 3.73400 5.67600
Si 8.59600 3.76800 9.12500
O 12.6160 -1.96600 -1.08800
H -2.63365 -1.54783 9.25355
H -4.55038 -4.75423 9.77655
H 13.3527 -1.78328 8.99014
H 11.5986 -5.29455 10.4717
H -2.85142 2.73239 1.49897
H -1.67784 4.67886 5.90013
H 1.68917 4.77839 8.87281
H -0.780914 -0.757041 12.3396
H -2.77728 -1.01810 -1.18283
H -1.76711 -10.8174 6.08004
H -4.02960 -8.16677 8.27376
H -1.31999 -7.22659 9.13304
H -0.647966 -5.27287 11.8967
H -3.19499 -4.91362 -1.52572
H 3.75830 5.65309 4.65639
H 8.80369 -12.4345 10.0712
H 9.81131 -11.7906 7.91470
H 6.69519 -13.9156 7.10121
H 11.0104 -11.8228 5.95316
H 10.9248 -12.6892 3.64618
H 0.999824 -12.5091 10.3338
H -0.0925559 -12.1193 8.15778
H -4.91125 -7.84708 5.81474
H 6.69252 6.03129 7.10052
H 9.81366 3.70796 8.23405
H 8.66440 5.00507 9.98818
H 8.74910 1.67231 12.3761
H 10.7691 1.66509 10.9620
H 1.26268 2.08471 12.3900
H -1.03837 1.67262 11.6054
H 1.06099 -3.75543 -5.60259
H -0.921006 -3.89145 -4.14195
H -1.21238 4.94206 3.45154
H -1.30919 -12.4479 3.39469
H 0.325080 -7.81297 -3.79097
H 8.11400 -7.99916 -3.45661
H 2.56113 -12.9415 2.58407
H 5.92487 -12.1357 2.71190
H 7.65858 5.95333 3.92983
H 1.89543 4.63769 0.518361
H 9.26857 -5.16500 12.8177
H 9.14305 -4.02431 -3.24278
H 7.90215 -2.16303 -4.35115
H 10.0811 0.282121 -2.32050
H 8.05205 1.80289 -1.60711
H 0.607854 3.57407 9.96683
H 9.43894 -2.60070 12.8313
H 12.2043 -6.84583 -1.91838
H 12.4462 -1.62536 -2.15198
H 11.2363 -9.53167 8.56310
H 11.1324 3.85320 5.86445
H 10.8338 4.97870 3.69090
H 12.3195 1.63412 1.64849
H 8.60026 3.93016 0.184579
H 2.96246 6.02874 7.11843
H 3.25503 -1.81212 14.2983
H 2.96087 -13.9098 7.11809
H 13.2108 -8.27500 7.59420
H 14.8095 -7.78510 5.78186
H 14.8141 -4.37644 5.82386
H 6.65615 -1.68434 14.1643
H 3.12192 -6.11731 14.2435
H -4.91376 -4.40941 5.83930
H 0.647499 2.58742 -3.20147
H -0.834845 1.44377 -1.59679
H 6.80656 -6.31862 13.9585
end
basis "ao basis" spherical noprint
H S
50.999178000 0.00966050
7.483218100 0.07372890
1.777467600 0.29585810
0.519329500 0.71590530
H S
0.154110000 1.00000000
Si S
17268.577000000 -0.00179740
2586.650900000 -0.01379700
585.636410000 -0.06878070
163.773640000 -0.23525080
52.267028000 -0.47661940
17.541681000 -0.35077260
Si S
35.124139000 0.09021370
3.565422700 -0.57225480
1.259147400 -0.50455370
Si S
1.947014400 -0.15083520
0.236757300 0.67455940
Si S
0.085896600 1.00000000
Si P
159.681740000 -0.01239320
37.258172000 -0.08508000
11.438253000 -0.29055130
3.827833600 -0.49855880
1.267900300 -0.33256240
Si P
0.534409500 -0.22643690
0.182903100 -0.55530350
Si P
0.061787300 1.00000000
Si D
0.450000000 1.00000000
O S
5222.902200000 -0.00193640
782.539940000 -0.01485070
177.267430000 -0.07331870
49.516688000 -0.24511620
15.666440000 -0.48028470
5.179359900 -0.33594270
O S
10.601441000 0.07880580
0.942317000 -0.56769520
O S
0.277474600 1.00000000
O P
33.424126000 0.01756030
7.622171400 0.10763000
2.238209300 0.32352560
0.686730000 0.48322290
O P
0.193813500 1.00000000
O D
0.800000000 1.00000000
END
basis "cd basis" spherical noprint
H S
45.000000000 1.00000000
H S
7.500000000 1.00000000
H S
1.500000000 1.00000000
H S
0.300000000 1.00000000
O S
2000.000000000 1.00000000
O S
400.000000000 1.00000000
O S
100.000000000 1.00000000
O S
25.000000000 1.00000000
O SP
7.800000000 1.00000000 1.00000000
O SP
1.560000000 1.00000000 1.00000000
O SP
0.390000000 1.00000000 1.00000000
O D
7.800000000 1.00000000
O D
1.560000000 1.00000000
O D
0.390000000 1.00000000
Si S
9830.000000000 1.00000000
Si S
1966.000000000 1.00000000
Si S
492.000000000 1.00000000
Si S
123.000000000 1.00000000
Si S
30.720000000 1.00000000
Si SP
9.600000000 1.00000000 1.00000000
Si SP
1.920000000 1.00000000 1.00000000
Si SP
0.480000000 1.00000000 1.00000000
Si SP
0.120000000 1.00000000 1.00000000
Si D
9.600000000 1.00000000
Si D
1.920000000 1.00000000
Si D
0.480000000 1.00000000
Si D
0.120000000 1.00000000
END
dft
mult 1
noio
tolerances acccoul 6
convergence damp 0 energy 1d-4 diis 5
end
set tolguess 1d-6
#uncomment the following line in a cluster environment
#set dft:xcreplicated t
task dft energy

720
web/benchmarks/dft/siosi8.nw Normal file
View file

@ -0,0 +1,720 @@
Title "siosi8"
Start siosi8
memory stack 1900 mb heap 180 mb global 1454 mb noverify
set dft:reorth logical .false.
echo
charge 0
geometry noautosym noautoz units angstrom
O 4.78800 -3.99500 4.48600
Si 3.23700 -3.83600 4.19900
Si 6.30100 -3.91100 3.98200
O 7.24200 -4.17000 5.23200
O 2.46900 -3.91700 5.59900
O 2.96300 -2.42900 3.51600
O 6.53800 -5.02100 2.86600
O 6.56500 -2.47700 3.34700
O 2.69700 -4.99300 3.24000
Si 2.48800 -6.27900 2.32500
Si 2.54500 -1.44000 2.34200
Si 7.30300 -6.28900 2.25100
Si 1.14100 -4.48400 6.29100
Si 8.62700 -4.43200 5.96900
Si 7.31200 -1.46200 2.37400
O 3.01200 -7.57800 3.06000
O 3.34600 -1.77900 1.00700
O 3.30600 -6.13300 0.96900
O 6.74500 -7.63500 2.90000
O 4.91800 -8.52300 4.56300
O 1.27900 -6.05000 6.55800
O 7.25200 -7.91800 5.46400
O 6.83000 -1.65300 0.87300
O 2.89900 0.04600 2.80500
O 2.59800 -8.08700 5.59600
O 8.53700 -3.80800 7.43800
Si 3.35900 -8.55400 4.26800
Si 6.47100 -8.52300 4.20000
O 6.96200 0.02600 2.83400
O 8.93000 -5.99600 6.06200
O -0.11400 -4.22000 5.35800
O 8.85600 -6.14100 2.55700
O 7.03100 -6.33000 0.67900
O 0.94400 -3.73400 7.69200
O 9.81500 -3.74400 5.16400
O 8.87900 -1.71100 2.45200
O 0.98800 -1.57000 2.04400
O 0.94100 -6.41200 1.99200
O 3.10200 -3.94100 -0.42200
O 6.93600 -3.94300 -0.36100
Si 3.50200 -5.49300 -0.48100
Si 3.51000 -2.39300 -0.46000
Si 1.20700 -7.60800 6.23200
Si 8.62900 -7.56000 6.19300
Si 6.56400 -2.38700 -0.51700
Si 6.58900 -5.49100 -0.61600
O 5.03000 -5.67400 -0.90400
O 5.03200 -2.00000 0.00000
Si -1.15800 -3.93300 4.18800
O -0.92300 -2.47300 3.60000
O 4.94300 1.53000 2.12200
Si 3.39000 1.53000 2.48400
O -0.98300 -4.99300 3.00500
Si 6.50200 1.50000 2.41600
O 0.02100 -7.88800 5.20300
Si 9.22100 -3.74600 8.87100
Si -0.64000 -6.30800 2.18700
Si 11.12600 -3.76800 4.24300
O 8.51500 -7.97800 7.73200
O 2.89900 -10.02700 3.85000
Si -0.58100 -1.54400 2.11200
Si 10.44500 -6.28100 2.51500
O 6.96200 -10.00700 3.87900
Si 0.42700 -3.77200 9.19900
O 11.09200 -5.03700 3.27700
Si 10.44400 -1.42800 2.38500
O 8.65800 -2.45500 9.61700
O 0.94900 -8.42100 7.57800
O 3.11700 2.41900 3.78500
O 11.19000 -2.42500 3.37800
O 1.07400 -5.01700 9.96100
O 8.87800 -5.06100 9.68900
O 9.84500 -8.35200 5.52800
O 2.57400 -1.63700 -1.49100
O 2.58000 -6.23300 -1.54100
O 6.85000 2.47500 3.62400
O 0.87200 -2.41500 9.90300
O 7.46800 -1.71900 -1.64300
O -1.20300 -7.59800 2.93300
O 7.38100 -6.02600 -1.89400
O 10.89000 -7.63900 3.21900
O -1.05600 -0.06400 2.72800
O 2.61000 2.13500 1.22100
O -1.34600 -2.07500 1.04800
O 7.26300 1.96600 1.08800
O 10.80200 -3.64100 8.67600
O 10.74900 0.07800 2.81300
O -2.63600 -4.02700 4.79000
Si -1.15300 -8.45700 4.27600
O 10.96100 -6.32000 1.00800
O -1.32500 -6.24500 0.75400
O 10.96700 -1.63300 0.89400
O 1.17200 -7.62900 10.06200
O -1.16200 -3.91300 9.24100
O -0.93100 -4.05800 -0.62200
O 7.22500 -6.02600 11.47400
O 12.44200 -3.82000 5.14300
Si 9.28000 -8.50900 8.79600
Si 11.02000 -8.61400 4.47300
O -0.01600 -1.70100 -1.15600
Si 1.10900 -6.28500 10.92700
Si 8.70300 -6.12100 10.87200
Si 0.42700 -8.62600 9.06900
Si 2.55000 -11.51500 4.31000
Si 7.31600 -11.49300 4.34200
Si 8.70800 -1.59600 10.96000
Si -1.23300 -2.49300 -0.49100
O 9.90300 -5.83300 -1.32600
O 11.29700 -4.00300 -0.12600
O 8.93900 -7.58000 10.28400
O 7.31200 -1.71900 11.72500
O 3.03100 -11.70600 5.81100
O 2.42400 -6.23300 11.82700
Si 1.15900 -1.44000 -2.21100
O -0.04600 -6.31000 -1.52000
Si 2.55800 3.76400 4.43300
Si 1.00300 -1.44000 11.15700
Si 1.26500 -6.28500 -2.44100
O 2.83000 3.72400 6.00500
O 2.41800 -1.63700 11.87800
O 6.51600 -11.83300 5.67700
Si -1.23400 -5.62200 -0.71500
O 0.01600 1.70100 1.15600
O 4.87400 -5.67400 12.46400
O 10.03800 -2.16600 -1.48100
Si 11.15900 -5.57000 -0.39300
Si 7.37400 3.77400 4.35900
O 6.55500 3.92100 5.71500
Si 11.22500 -2.44500 -0.45200
O -0.88800 -9.97500 3.87100
O -2.98600 -3.72400 7.36300
O 0.89900 0.06400 10.64000
O 8.97300 -0.07800 10.55500
O -3.08200 -6.11100 6.32300
Si 8.85900 -6.12100 -2.49600
Si 8.86400 -1.59600 -2.40800
Si -1.15900 1.44000 2.21100
Si -3.42900 -4.56200 6.06800
Si 1.23300 2.49300 0.49100
O 9.84100 2.16600 1.48100
Si 8.65400 2.44500 0.45200
O -2.55000 -8.33400 5.04100
Si 6.43300 -5.49100 12.75200
Si 11.01500 1.59600 2.40800
O 12.96300 -6.11300 6.26200
O 10.84900 -8.48300 8.72800
Si 3.34600 -5.49300 12.88700
O 8.87300 -11.62400 4.64000
O 0.98200 -11.76500 4.23200
O 2.94600 -3.94100 12.94600
Si 6.40800 -2.38700 12.85100
O 10.91700 -10.11800 3.95600
O 8.92000 3.64100 4.69200
Si 3.35400 -2.39300 12.90800
O -1.13900 -8.34200 9.13600
O -1.02900 2.41500 3.46500
O 1.23100 -5.01700 -3.40800
Si -2.71500 -3.76400 8.93500
O 8.80600 -9.98900 9.41200
O 3.29700 -12.53100 3.33700
O 6.78000 -3.94300 13.00700
Si 13.36400 -4.56000 6.20300
O 1.00500 3.91300 4.12700
O 8.91200 1.63300 -0.89400
Si 12.34900 -3.77400 9.00900
O 6.89900 -12.48200 3.16800
O 4.82900 -12.26700 7.61600
O 12.43500 -8.41700 5.19400
O 7.28700 -11.69000 8.17500
O 0.73200 -10.13200 9.49700
O 1.34600 2.07500 -1.04800
O 4.83100 4.37900 7.58800
O 1.02900 -2.41500 -3.46500
O 13.16800 -3.92100 7.65300
Si 3.29700 -12.44000 7.20100
Si 6.35100 -12.44600 7.14400
O 2.39300 -11.77300 8.32700
O 7.28100 3.82000 8.22500
O 11.06500 2.45500 3.75100
O 1.05600 0.06400 -2.72800
Si 6.35900 4.56000 7.16500
Si 3.27200 4.56200 7.30000
O 9.88200 -2.16600 11.88700
O 3.32300 5.03300 3.81800
Si -3.45400 -7.66700 6.16700
O -0.20200 -6.31000 11.84800
Si -0.58300 -11.48100 4.29900
O 9.74700 -5.83300 12.04200
O 8.53300 2.42500 9.99000
O 9.03400 -5.06100 -3.67900
O 1.32900 -7.62900 -3.30600
O 0.76600 2.47300 9.76800
O 8.81400 -2.45500 -3.75100
O 2.48000 4.02700 8.57800
O 9.13000 -0.07800 -2.81300
O 9.09500 -7.58000 -3.08400
O 7.16400 5.06100 3.44400
Si -0.58400 3.77200 4.17000
O -0.17300 -1.70100 12.21200
Si 10.44300 -11.59800 4.57200
Si 13.37100 -7.66100 6.22400
O -2.61000 -2.13500 -1.22100
Si 8.70200 -11.49300 8.89500
O 12.55900 -5.06100 9.92400
Si 9.27800 1.42800 10.98300
Si 0.58100 1.54400 -2.11200
O -3.18800 -8.40100 7.55700
Si 10.50100 3.74600 4.49700
Si 0.58400 -3.77200 -4.17000
O -3.27300 -2.41900 9.58400
O -2.61900 -5.88300 -1.45200
Si 0.99700 -11.65000 9.09200
O 0.93100 4.05800 0.62200
O -2.57400 1.63700 1.49100
O 12.48700 -6.13700 -1.08500
O -3.47900 -5.03300 9.55000
O 12.87300 -2.47500 9.74400
Si 0.42500 1.54400 11.25600
O -1.10500 -11.68600 5.79000
O -1.10000 3.73400 5.67600
Si 8.59600 3.76800 9.12500
O 12.61600 -1.96600 -1.08800
O 9.87800 -11.75500 7.84000
O 8.58200 4.00300 0.12600
O -4.98800 -4.37900 5.78000
Si -2.70600 -8.59200 9.05800
Si 9.43500 1.42800 -2.38500
O 12.41100 1.71900 1.64300
Si 1.00200 3.93300 9.18000
O 13.20700 -8.27400 7.69100
O 9.90700 3.74400 8.20400
Si 12.40600 -8.61400 9.02600
O 6.87500 -6.33000 14.04700
Si 9.37800 -3.74600 -4.49700
O -1.08700 -4.05800 12.74600
O -0.04200 4.22000 8.01000
O 14.89100 -4.37900 5.78000
O 11.18600 3.80800 5.93000
Si 3.56100 -13.96400 2.70200
O 6.67400 -1.65300 14.24100
O 3.15000 -6.13300 14.33700
O 3.18900 -1.77900 14.37500
Si 6.62400 -13.89000 2.48500
O -0.17700 -12.21900 8.16500
O 5.07300 6.05800 2.19800
O 5.07300 -14.04900 2.19800
O -0.98800 1.57000 -2.04400
Si 3.56100 6.14300 2.70200
Si -1.39000 -5.62200 12.65300
O -1.00500 -3.91300 -4.12700
O 11.20700 -12.12900 5.63600
O 2.92500 -13.99600 7.04500
O 12.82400 -7.62500 10.20000
O 10.84400 1.71100 10.91600
O 10.78400 -12.52700 3.08400
O 6.75900 -13.99400 7.10600
O -1.32900 -12.47800 3.30600
Si -1.38900 -2.49300 12.87700
O 1.19000 2.07500 12.32000
O 8.75600 1.63300 12.47400
O -3.45300 -7.57600 10.03100
O 2.61900 5.88300 1.45200
Si 6.62400 6.21700 2.48500
O -4.98500 -7.84000 5.75200
O 2.92500 6.11100 7.04500
Si 11.06900 -2.44500 12.91600
O -1.14400 1.57000 11.32400
Si 11.00200 -5.57000 12.97500
O -3.05600 -0.04600 10.56300
Si 13.09800 -6.21700 10.88300
Si -3.71700 -6.14300 10.66600
Si -1.29700 4.48400 7.07700
O 12.76000 -0.02600 10.53400
O -2.77500 -5.88300 11.91600
Si 0.58300 -8.62600 -4.29900
Si -3.54600 -1.53000 10.88400
O 1.10000 -3.73400 -5.67600
O 11.14000 -4.00300 13.24200
Si -1.36400 -12.49900 7.13600
O 7.39200 -13.97000 1.08500
O 14.89400 -7.84000 5.75200
O 2.61900 -14.22400 1.45200
O -1.23100 5.01700 3.40800
Si 13.22100 -1.50000 10.95200
O -2.76600 -2.13500 12.14800
Si 11.09500 4.43200 7.39900
O 11.00000 1.71100 -2.45200
Si 1.23400 5.62200 0.71500
O 10.84500 5.06100 3.67900
Si 11.09400 -12.54700 7.17500
O 7.39200 6.13700 1.08500
Si -3.39000 -1.53000 -2.48400
O 0.92300 2.47300 -3.60000
O 12.33000 -6.13700 12.28300
O 10.95900 -3.64100 -4.69200
O 0.88800 -10.13200 -3.87100
Si 8.72000 5.57000 0.39300
O 12.46000 -1.96600 12.28000
O 8.69300 -3.80800 -5.93000
O -3.05500 -10.08000 9.51800
Si 9.43600 -8.50900 -4.57200
O 8.96200 -9.98900 -3.95600
Si 13.25500 -6.21700 -2.48500
O 3.32300 -15.07400 3.81800
O 12.76100 -10.10000 9.48900
Si -3.51000 2.39300 0.46000
Si -3.56100 -6.14300 -2.70200
O 12.71500 -5.06100 -3.44400
O 0.04600 -13.79700 1.52000
Si 13.37700 -1.50000 -2.41600
O -2.89900 -0.04600 -2.80500
O -0.98200 -8.34200 -4.23200
O -2.62500 3.91700 7.77000
Si -2.70100 1.44000 11.02600
O 7.16400 -15.04600 3.44400
O 13.04900 1.65300 -0.87300
Si 13.31500 2.38700 0.51700
O -3.34600 1.77900 -1.00700
Si -2.54500 1.44000 -2.34200
Si 12.41100 1.46200 10.99400
Si -6.51500 -4.56000 6.20300
O -2.75500 -12.02000 7.77200
O -3.11900 2.42900 9.85200
O -3.11700 -2.41900 -3.78500
O 8.67200 -7.97800 -5.63600
O 9.97600 5.83300 1.32600
Si -2.55800 -3.76400 -4.43300
Si 7.14700 -6.28900 15.61900
O 12.91700 -0.02600 -2.83400
O -3.32300 -5.03300 -3.81800
O 13.02900 -2.47500 -3.62400
O 1.32500 -13.86200 -0.75400
Si 2.33100 -6.27900 15.69300
Si 1.23400 -14.48500 0.71500
O -1.48100 -6.24500 14.12200
Si 12.56700 1.46200 -2.37400
Si -1.26500 -13.82200 2.44100
O 10.81000 -1.63300 14.26200
O 3.29700 7.57600 3.33700
O 0.04600 6.31000 1.52000
Si 12.50500 -3.77400 -4.35900
O 12.47100 -12.18900 7.90500
Si 2.38900 -1.44000 15.71000
Si 7.15500 -1.46200 15.74200
O 1.10500 -8.42100 -5.79000
Si 16.45000 -4.56200 6.06800
O 12.98000 -7.62500 -3.16800
O 12.48000 4.17000 8.13600
O -3.29700 -7.57600 -3.33700
O 10.80500 -6.32000 14.37600
O 0.78500 -6.41200 15.36000
O 7.10700 1.96600 14.45600
O 1.20300 -12.50900 -2.93300
O 0.83200 -1.57000 15.41200
O 6.38200 -5.02100 16.23400
O -1.50200 -2.07500 14.41600
O 11.00600 -8.48300 -4.64000
Si 8.49800 2.44500 13.82000
O 9.97600 -14.27400 1.32600
O 13.15800 2.47700 10.02100
Si 11.02000 -13.98600 2.49600
O 1.43500 -6.05000 -6.81000
Si 6.35900 -15.54700 7.16500
O 8.91800 -13.78700 -1.00800
Si 8.72000 -14.53700 0.39300
Si 3.27200 -15.54500 7.30000
Si 1.07600 2.49300 13.85900
Si -6.50800 -7.66100 6.22400
O 1.32500 6.24500 -0.75400
O -6.91600 -6.11300 6.26200
O 2.45300 2.13500 14.58900
Si 11.02000 6.12100 2.49600
Si 3.29700 7.66700 7.20100
Si 1.29700 -4.48400 -7.07700
O 14.64900 -6.05800 11.17000
Si -1.26500 6.28500 2.44100
O 4.83100 -15.72800 7.58800
Si -3.51600 -11.55300 9.10000
Si 1.15300 -11.65000 -4.27600
O 8.98900 -12.46800 -3.21900
O 8.72300 -1.71100 15.82000
Si -3.39300 3.83600 9.16900
O 8.70000 -6.14100 15.92500
Si 13.25100 -11.58400 9.16800
Si 1.15800 3.93300 -4.18800
O 0.98300 4.99300 -3.00500
O 4.78700 1.53000 15.49000
Si 16.42500 -7.66700 6.16700
O 16.79700 -6.11100 6.32300
Si -2.55000 -8.59200 -4.31000
O 2.54100 -4.99300 16.60900
Si 8.85900 -11.49300 -4.47300
O 6.55500 -16.18600 5.71500
O 6.40800 -2.47700 16.71500
O 16.89300 -3.72400 7.36300
O 2.74300 0.04600 16.17300
Si -0.73800 -1.54400 15.48000
Si 8.78400 -4.43200 -7.39900
Si 2.55800 -16.34300 4.43300
O 6.80600 0.02600 16.20200
Si 0.64000 -13.79900 -2.18700
O 3.03100 8.40100 5.81100
Si 7.37400 -16.33300 4.35900
Si -0.79600 -6.30800 15.55500
O 2.83000 -16.38300 6.00500
Si 12.56300 -8.61400 -4.34200
Si 1.36400 -7.60800 -7.13600
O 2.80600 -2.42900 16.88400
Si 6.34600 1.50000 15.78400
Si 13.42200 3.91100 9.38600
O 9.08700 -5.99600 -7.30600
O 16.40000 -5.03300 9.55000
Si 3.23400 1.53000 15.85200
Si 2.55000 8.59200 4.31000
Si 10.28800 -1.42800 15.75300
Si 8.78500 -7.56000 -7.17500
Si 10.28900 -6.28100 15.88300
Si 9.43400 -13.82600 -2.51500
Si 6.14400 -3.91100 17.35000
Si 0.64000 6.30800 -2.18700
Si 16.16200 -6.14300 10.66600
Si 17.16400 -3.76400 8.93500
H 2.97352 -4.15432 15.98740
H 1.94971 -2.52862 17.61460
H 14.73720 -11.57670 8.90123
H 12.95590 -12.47790 10.34860
H 17.09390 -5.87265 11.82300
H 16.43190 -7.52233 10.11400
H 14.86620 3.97832 8.95040
H 13.16380 4.96354 10.43750
H 2.81257 10.00820 3.85672
H -0.85782 6.40972 -2.02487
H 1.14853 7.51697 -2.93526
H 0.13711 4.21221 -5.26500
H -3.02700 -8.35981 -5.72374
H 3.03402 -17.59990 3.74468
H 17.30800 -8.23430 5.08136
H 0.22412 -7.84866 -8.09665
H 0.06344 -12.11930 -5.21022
H -4.87853 3.97463 8.93645
H 13.27550 2.41831 -3.30332
H 6.84077 -17.55140 3.64395
H 9.91842 -3.78055 -8.15320
H 9.89846 -8.34289 -7.82876
H 7.48095 -7.85938 -7.87494
H 8.55839 -16.01500 0.12917
H 9.98426 -11.77070 -5.44087
H 10.98320 -2.40690 16.66870
H 10.58850 -0.01801 16.20210
H 10.67720 -7.56232 16.58130
H 10.91470 -5.10802 16.59910
H 4.72266 -3.99879 17.85220
H 7.09833 -4.13857 18.49790
H -1.20362 -2.34782 16.67040
H -1.21220 -0.11719 15.61950
H -1.11929 -5.04886 16.32320
H -1.31842 -7.50659 16.31040
H 18.64900 -3.87056 9.18721
H -6.70037 -3.95567 7.57432
H -6.66293 -8.24011 7.60990
H -7.40037 -8.38176 5.24202
H -7.39179 -3.85628 5.19497
H 16.63548 -2.49007 9.54971
H 14.86058 -1.52855 -2.13622
H 14.70643 2.03551 0.04744
H 12.96555 3.84868 0.37046
H 12.41598 6.03127 1.92741
H 1.06063 8.35454 4.23591
H 10.79596 7.50604 3.05419
H -4.91320 2.03068 0.03591
H -4.86058 -1.53000 -2.14121
H 16.67694 -8.36221 7.48355
H -3.18583 -12.47901 10.24612
H -4.99956 -11.58250 8.82023
H -5.01637 -1.53000 11.22769
H -2.88321 4.93030 10.07603
H 8.90670 6.27719 -0.92803
H -5.14758 -6.06263 11.14254
H -2.88017 -9.99973 -3.87482
H 6.61876 -7.56321 16.23338
H 12.41598 -14.07573 1.92741
H 10.85464 -14.98761 3.61383
H 8.84495 -16.45954 4.67584
H -1.23281 -15.02242 3.35646
H 1.08301 -16.20148 4.14237
H 2.52261 -16.05122 8.50924
H 12.89788 -10.01974 -3.90401
H -2.51043 6.23575 1.58861
H -1.42768 5.96693 6.82416
H -1.33452 7.54670 3.26766
H -2.51043 -13.87125 1.58861
H -0.85546 -13.70063 -2.00255
H 7.52382 -11.67889 -5.15333
H 14.70441 -1.52855 11.23270
H -3.12527 3.85272 0.42417
H 10.80829 5.91192 7.31100
H 7.23579 -16.25072 8.17303
H 10.80868 -14.02462 7.29877
H -1.43129 -13.97552 6.82705
H 2.43880 8.30020 8.26995
H -3.46010 1.76127 12.29117
H 14.73231 -6.06555 -2.21164
H 17.20010 -4.05594 4.85914
H 2.47349 -11.76626 -4.99910
H -0.07427 1.74381 14.48805
H 0.79176 3.97084 13.98270
H 2.83120 -7.51901 16.39462
H 1.04434 -12.46322 10.36343
H -2.94173 2.37868 -3.45627
H -2.81537 -3.72615 -5.92042
H 8.82611 -12.41672 10.08304
H 13.34521 -8.24315 -5.57922
H 4.74589 7.83061 7.59349
H 6.73538 6.02129 7.10948
H 6.88535 7.55509 3.13409
H 0.97857 -15.04984 -2.96216
H 7.46919 -4.18328 -8.09865
H 2.54900 -3.94945 -7.73034
H 10.93287 -14.00845 -2.52924
H 8.77993 -14.97696 -3.24135
H 13.28930 -3.88254 -5.64476
H 2.55403 4.02179 -4.75661
H 8.42977 3.92148 13.51106
H 8.62912 4.96875 10.03999
H 9.62096 2.18083 14.79431
H -4.99148 -6.06258 -2.22517
H 2.67450 -8.05928 -7.73519
H 0.83664 4.93461 10.29783
H 12.86932 1.64362 12.42126
H 0.08789 -4.24609 -7.94967
H 8.72772 2.37325 -3.32646
H 0.95653 -15.96877 0.67569
O 4.79531 -2.23995 12.48454
end
#ecce_print ecce.out
basis "ao basis" spherical print
H S
50.99917800 0.00966100
7.48321800 0.07372900
1.77746800 0.29585800
0.51932900 0.71590500
H S
0.15411000 1.00000000
H P
0.75000000 1.00000000
O S
10814.40200000 0.00078100
1623.75320000 0.00601000
370.18274000 0.03052200
104.97475000 0.11400900
33.98442200 0.30195700
11.98431200 0.45711100
4.38597000 0.24324800
O S
10.63003400 -0.07876500
0.93985300 0.57063000
O S
0.27662100 1.00000000
O P
61.54421800 0.00662400
14.27619400 0.04646400
4.33176800 0.17442300
1.47660400 0.36661100
0.49598600 0.43693600
O P
0.15448400 1.00000000
O D
0.80000000 1.00000000
Si S
42393.92700000 -0.00058900
6264.11290000 -0.00464800
1407.85520000 -0.02424700
392.20396000 -0.09567900
124.62688000 -0.27481700
43.36724800 -0.46402400
15.71023700 -0.28471200
Si S
35.22356900 0.09008500
3.55172400 -0.57645300
1.25288200 -0.50029700
Si S
1.94520500 -0.15076400
0.23685500 0.67463300
Si S
0.08592400 1.00000000
Si P
368.52147000 0.00314500
83.65581300 0.02624500
25.65768500 0.11962800
8.99255600 0.32097000
3.24806900 0.47502400
1.13807300 0.27740700
Si P
0.52840900 0.22910900
0.18313400 0.54832600
Si P
0.06255500 1.00000000
Si D
0.45000000 1.00000000
END
basis "cd basis" spherical print
H S
9.30813000 0.03446600
2.30671800 0.12253400
H S
0.75201200 0.18250000
H S
0.27397800 0.02215100
H P
2.03270400 0.02951400
H P
0.79025200 0.03275600
H D
2.01954800 1.00000000
O S
957.84325300 0.56249600
281.96742500 1.49109000
90.19983200 3.86547700
O S
31.13829900 3.60577700
O S
11.49373200 0.23005900
O S
4.48404900 -0.05015800
O S
1.82350400 1.05070500
O S
0.76090300 0.58565500
O S
0.32029200 0.07499100
O P
0.61470900 -0.08557800
O P
1.47530100 0.04180000
O P
3.69563000 -0.05855100
O D
7.65267200 0.09106900
O D
2.21786800 0.11163100
O D
0.68233700 0.04600700
O F
2.19178100 1.00000000
Si S
2611.04428000 1.56488400
778.10695400 4.01170900
251.33454900 9.91872000
87.77160300 7.69589500
33.01605500 -0.83505200
13.30896300 1.74225100
5.71110600 4.75683300
2.58733400 1.24764200
Si S
1.22527200 -0.32562400
Si S
0.59965700 0.17914300
Si S
0.29948700 0.24619200
Si S
0.15060100 0.09450100
Si P
24.37119500 1.00000000
8.26542500 1.00000000
3.05158100 1.00000000
1.20276300 1.00000000
Si P
0.49409300 1.00000000
Si P
0.20587200 1.00000000
Si D
16.83377400 -0.02758600
5.06087100 0.00093900
1.67639500 0.01469700
0.59142800 -0.04773700
Si D
0.21328000 -0.02554700
Si F
0.63926900 1.00000000
#Si G
# 0.70000000 1.00000000
END
dft
mult 1
# mulliken
noio
tolerances acccoul 8
convergence damp 0 energy 1d-5 diis 5
noprint "final vectors analysis" multipole
iterations 15
vectors input atomic output /dev/null
end
set tolguess 1d-6
#uncomment the following line in a cluster environment
set dft:xcreplicated t
set dft:staticguess t
set dft:pstat t
#set dft:nbacc t
#set dft:nbget t
set quickguess t
#set dft:xcrepirrg t
#set dft:scaladiag d
set dft:scalanb 32
set int:acc_std double 1d-10
task dft energy ignore

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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"
"http://www.w3.org/TR/html4/loose.dtd">
<html>
<head>
<title>NWChem Benchmarks</title>
<link rel="stylesheet" type="text/css" href="../shared/nwchem_basic.css">
</head>
<body bgcolor="#FFFFFF">
<table width="650">
<tr>
<td>
<br>
<table>
<tbody>
<tr>
<td align="left" width="325"><img src="../images/nwchem_logo_dark.gif" border=0 width=200 alt="NWChem - computational chemistry on parallel computers"></td>
<td align="right" width="325" valign="bottom">
<a href="../nwchem_main.html">NWChem Home</a> |
<a href="../disclaimer.html">Security & Privacy</a> |
<a href="http://www.pnl.gov" target="_blank">PNNL</a>
</td>
</tr>
</tbody>
</table>
<hr>
<h1>NWChem Benchmarks</h1>
<h2>Molecular Dynamics Benchmarks</h2>
<h3>Liquid water</h3>
<p>
The following wall clock times and scaling characteristics have been
obtained for molecular dynamics simulations of liquid water of four
different system sizes, 5184, 17496, 41472 and 82000 atoms respectively.
The simulations used the SPC/E water model and a simple cutoff radius
of 1.8 nm, and were run on the IBM SP2.
Timings and scaling illustrate the need for sufficient computational
load to obtain scalability. From these benchmark results, good scaling
with the number of processors is obtained when each processor has at
least in the order of 100 atoms.</p>
<BR>
<BR>
<IMG SRC="./nwargos/water.gif" WIDTH=800 alt="NWChem: Molecular Dynamics Water Benchmark">
<br>
<h3>Relative free energy of Na and K complex with 18-Crown-6</h3>
<p>
<IMG SRC="./nwargos/crown.gif" HEIGHT=400 alt="NWChem: Sodium and Potassium Complex"
</p>>
<p>
Free energy data and wall clock times to obtain them on the IBM SP2
and CRAY T3E-900
are given for the free energy difference calculation of Na and K in
aqueous solution and in the complex with the 18-crown-6 crownether
molecule in aqueous solution. The system has 6382 atoms.
The calculated free energy difference
of complexation is 6&plusmn;4 kJ/mol from the multiconfiguration
thermodynamic integration (MCTI) approach and 5&plusmn;5 kJ/mol. The
experimental result is 7 kJ/mol.
</p>
<BR>
<BR>
<IMG SRC="./nwargos/crown_free.gif" HEIGHT=350 alt="NWChem: Relative free energy of Na and K Complex">
<IMG SRC="./nwargos/crown_time.gif" HEIGHT=350 alt="NWChem: Wall Clock Time of Na and K Complex">
<h3>Haloalkanedehalogenase</h3>
<p>
Wall clock time and speedup as a function of the number of processors
used on the IBM SP are given for a simulation of haloalkane dehalogenase
in aqueous solution. The system has 41,259 atoms and was simulated using
the AMBER force field and SPC/E water model, a cutoff of 1.0 nm and
included long range electrostatic energy and force corrections using the
particle-mesh Ewald method on 64&sup3; grid. To run this job, download
the files <A HREF="./nwargos/had_md.nw"> had_md.nw</A>,
<A HREF="./nwargos/had.top.gz"> had.top.gz</A>, and
<A HREF="./nwargos/had_md.rst.gz"> had_md.rst.gz</A>.
</p>
<BR>
<BR>
<IMG SRC="./nwargos/had.gif" HEIGHT=575 alt="NWChem: Haloalkane dehalogenase">
<IMG SRC="./nwargos/had_time.gif" HEIGHT=600 alt="NWChem: Wall Clock Time of haloalkane dehalogenase">
<h3>1,2-Dichloroethane</h3>
<p>
Wall clock time and speedup as a function of the number of processors
used on the IBM SP and Cray T3E-900 are given for a simulation of a
droplet of 1,2-dichloroethane in aqueous solution.
The system has 100,369 atoms and was simulated using the force field
parameters for chlorinated alkanes as developed by Paulsen and the
SPC/E water model, and a simple cutoff of 2.4 nm.
1,2-Dichloroethane is one of the main pollutants on DOE and
other sites.
</p>
<BR>
<BR>
<IMG SRC="./nwargos/dce.gif" HEIGHT=500 alt="NWChem: 1,2-Dichloroethane">
<IMG SRC="./nwargos/dce_time.gif" HEIGHT=600 alt="NWChem: Wall Clock Time of 1,2-Dichloroethane">
<h3>Liquid octanol</h3>
<p>
Wall clock time and speedup as a function of the number of processors
used on the Cray T3E-900 are given for a simulation of liquid octanol.
The system has 216,000 atoms and was simulated using AMBER force field
parameters and the SPC/E water model, and a simple cutoff of 2.4 nm.
</p>
<BR>
<BR>
<IMG SRC="./nwargos/oct.gif" HEIGHT=600 alt="NWChem: Liquid Octanol">
<IMG SRC="./nwargos/oct_time.gif" HEIGHT=600 alt="NWChem: Wall Clock Time of Octanol">
<br>
<br>
<h2>SCF Benchmark</h2>
<p>
Wall clock and CPU speedup as a function of the number of processors
used on an IBM SP with 150 MHz nodes. The total disk space used is
also plotted. This is a semi-direct <A HREF="./ddscf/ddscf.html">
distributed data </A> calculation and so more disk
space is used as it becomes available.
</p>
<BR>
<BR>
<IMG SRC="./ddscf/bench.jpg" WIDTH=600 HEIGHT=450 BORDER=0 alt="NWChem: Parallel Performance">
<BR>
<br>
<a name="dft"></a><h2>DFT Benchmarks</h2>
<p>
Wall clock speedups as a function of the number of processors
used on various platforms for LDA calculations of three zeolite fragments
(347, 1687 and 3554 basis functions). If you would like to run the benchmark
yourself, please download the files <A HREF="./dft/siosi3.nw"> siosi3.nw</A>,
<A HREF="./dft/siosi6.nw"> siosi6.nw</A> and <A HREF="./dft/siosi7.nw"> siosi7.nw</A>.
</p>
<p>
<font color="purple">Please note:</font>
The calculations must be completly in-core; to check this, you need
to search for the string <tt>in-core</tt> and get this kind of output
<p><tt>
grep in-core siosi3.out<p>
The percent of 3c 2e- integrals held in-core is: 100.00 </tt>
<A HREF="./dft/back.html"> Acknowledgments</A>
<BR>
<h3>SIOSI3 (Si<sub>8</sub>O<sub>7</sub>H<sub>18</sub>)</h3>
<IMG SRC="./dft/last.jpg" WIDTH=1024 HEIGHT=768 BORDER=0 alt="NWChem: SIOSI3 DFT Benchmark">
<BR>
<BR>
<BR>
<h3>SIOSI6 (Si<sub>28</sub>O<sub>67</sub>H<sub>30</sub>)</H3>
<IMG SRC="./dft/last6.jpg" WIDTH=1024 HEIGHT=768 BORDER=0 alt="NWChem: SIOSI6 DFT Benchmark">
<BR>
<BR>
<BR>
<H3>SIOSI7 (Si<sub>75</sub>O<sub>148</sub>H<sub>66</sub>)</H3>
<IMG SRC="./dft/last7.jpg" WIDTH=943 HEIGHT=707 BORDER=0 alt="NWChem: SIOSI7 DFT Benchmark">
<BR>
<br>
<H2>MP2 Gradient Benchmark</H2>
<p>
CPU times for an MP2 gradient calculation as a function of
the number of processors used for the
(H2O)<sub>7</sub> molecule.
If you would like to run the benchmark
yourself, please download the file <A HREF="./mp2/h2o7.nw"> h2o7.nw</A>
</p>
<BR>
<BR>
<IMG SRC="./mp2/h2o7.jpg" WIDTH=800 HEIGHT=600 BORDER=0 alt="NWChem: MP2 h2o7 Benchmark">
<p>CPU times for different portions of an MP2 gradient as a function of
the number of processors used on an IBM SP with 120 MHz nodes for
a potassium crown ether.</p>
<BR>
<BR>
<IMG SRC="./mp2/bench.jpg" WIDTH=600 HEIGHT=450 BORDER=0 alt="NWChem MP2 Potassium Crown Ether Benchmark">
<BR>
<hr>
<font size="0">
<center>
<a href="../nwchem_main.html">NWChem</a> |
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<a href="../download.html">Download</a> |
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<a href="benchmarks/index.html">Benchmarks</a> |
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<a href="../citation.html">Citation</a>
</center>
</font>
<hr>
Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
Updated: February 22, 2005
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start cluster8e
memory 1200 Mb noverify
#scratch_dir /scratch
#permanent_dir /scratch
print high
geometry
O 1.215 0.624 2.639
H 1.229 1.615 2.508
H 0.364 0.360 3.094
O 2.382 -1.764 1.436
H 2.086 -1.833 0.483
H 1.953 -0.967 1.861
O -2.809 -1.320 -1.524
H -2.687 -1.139 -2.500
H -2.625 -0.486 -1.004
O 0.846 1.015 -1.428
H 1.740 0.624 -1.208
H 0.391 0.444 -2.112
O -1.399 0.623 3.523
H -2.161 0.094 3.147
H -1.634 1.595 3.518
O 1.469 -2.254 -1.184
H 0.605 -2.509 -0.749
H 1.556 -2.733 -2.058
O -1.137 3.033 0.493
H -1.894 2.475 0.151
H -0.268 2.601 0.249
end
basis spherical
O library aug-cc-pvdz
H library aug-cc-pvdz
end
mp2
freeze core atomic
end
set int:acc_std double 1d-11
task mp2 gradient

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memory noverify heap 1 mb stack 128 mb global 20 mb
start had
md
system had_md
cutoff 1.0
step 0.002 equil 0 data 5000
print step 100 stat 1000 expect 0 timing
isotherm 298.15 trelax 0.1 0.1
isobar 1.025e5 trelax 0.4
pme grid 64 order 4 nodes 16
load pairs 10 size 0.75 average
record coord 0 rest 0 prop 0 scoor 0
update pairs 10
profile
mwm 3000
msa 3000
end
task md dynamics

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<HTML>
<!-- DO NOT EDIT: this is a cleared public file -->
<HEAD><TITLE>PeIGS</TITLE></HEAD>
<BODY BACKGROUND="pinkpig3.jpg" BGCOLOR="FAEBD7">
<UL>
<LI><A HREF="../../nwchem.html">Return to NWchem home page</A>
</LI></UL><HR>
<H1>PeIGS - Parallel Eigensolver</H1>
<H2>George I. Fann and Richard J. Littlefield</H2>
<P> Our parallel eigensolver package is called PeIGS, and solves the
standard and generalized, real, symmetric eigenproblems. It is based
on bisection for eigenvalues and repeated inverse iteration and
reorthogonalization for eigenvectors. The parallel performance is
competitive with alternative methods for typical "chemical" problem sizes, and is
illustrated with three applications from quantum chemistry
<UL>
<LI> SCF-Hartree-Fock (Fock matrix for 389 atom zeolite fragment, 2053 functions)
<LI> density functional theory (charge-fitting matrix for <I>(SiOSi)6</I>, 1687)
<LI> resolution-of-the-identity Moller-Plesset theory (biphenyl
charge-fitting matrix, 966)
</UL>
The distinguishing feature of the repeated inverse iteration and
orthonormalization method used by PeIGS is that orthogonalization is
performed across multiple processors as dictated by the spectrum.
The correct, orthonormal result is <I>always</I> generated.
<P>For a spectrum that is well spaced, there is essentially no
orthogonalization time. Most of the time is consumed in the
Householder reduction to tridiagonal form. For large numerically
degenerate clusters, almost all of the time is consumed in the
Householder reduction and in orthonormalization.
<P><IMG SRC="qc_speedup.gif">
<P><IMG SRC="qc_times.gif">
<H2>Acknowledgments</H2>
<P>This work was performed under the auspices of the High Performance
Computing and Communications Program of the Office of Scientific
Computing, U.S. Department of Energy under contract DE-AC6-76RLO 1830
with Battelle Memorial Institute which operates the Pacific Northwest
National Laboratory, a multiprogram national laboratory. This work
has made extensive use of software developed by the Molecular Science
Software Group of the Environmental Molecular Sciences Laboratory
project managed by the Office Health and Energy Research.
<P>This research was performed in part using the Caltech Concurrent
Supercomputing Facilities (CCSF) operated by Caltech on behalf of the
Concurrent Supercomputing Consortium. Access to this facility was
provided by Pacific Northwest National Laboratory.
<P>
<HR>
<ADDRESS>Prepared by RJ Harrison: Email: nwchem-support@emsl.pnl.gov.</ADDRESS>
</BODY>
</HTML>

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