A Pipelined Parallelism Approach to Parallel Short-Range Molecular Dynamics Simulations on Multi-Core Platforms

2014 ◽  
Vol 513-517 ◽  
pp. 2207-2210
Author(s):  
Ya Li Liu ◽  
Wen Yan Chai ◽  
Xiu Rong Li
Keyword(s):  
High Performance ◽  
Short Range ◽  
Programming Model ◽  
Data Parallelism ◽  
Dynamic Simulations ◽  
Pipeline Parallelism ◽  
Short Range Force ◽  
Global Force ◽  
Dynamics Simulations ◽  
Range Force

We present a pipelined parallelism approach to implement the short-range force computations in molecular dynamic simulations on a multi-core machine. Our methodology is based on the OpenMP programming model. It uses multiple producer threads and a single consumer thread to adapt the application for pipeline parallelism, and utilizes the high inter-core communication bandwidth. Multiple producer threads compute the short-range force, and the consumer thread modifies the global force-array. Compared with some other methods applied in data parallelism that can parallelize reduction operations on a force-array, our method achieves high performance especially when the simulation system is characterized by irregular geometry or by inhomogeneous atom densities.

Lattice Vibrations of the Cooperites PdO and PtS

1989 ◽  
Vol 44 (3) ◽  
pp. 169-172 ◽  
Author(s):  
G. Kliche
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Short Range ◽  
Lattice Vibration ◽  
Covalent Bonding ◽  
Lattice Vibrations ◽  
Vibration Frequencies ◽  
Short Range Force ◽  
Range Force ◽  
Good Agreement

The vibrational spectra of the cooperite type compounds PdO and PtS (space group P42/mmc - D4h9, Z = 2) are analyzed. Good agreement between experimental and calculated lattice vibration frequencies is obtained using a force field which includes short-range force constants only. This demonstrates a highly covalent bonding character of the cooperites.

scholarly journals Laboratory search for spin-dependent short-range force from axionlike particles using optically polarizedHe3gas

2013 ◽  
Vol 87 (1) ◽  
Author(s):  
P.-H. Chu ◽  
A. Dennis ◽  
C. B. Fu ◽  
H. Gao ◽  
R. Khatiwada ◽  
...  
Keyword(s):  
Short Range ◽  
Short Range Force ◽  
Range Force

LOCAL DIPOLE FIELD CONTRIBUTIONS TO BOND-STRETCHING SILICON–HYDROGEN VIBRATIONAL MODES ON FLAT AND VICINAL Si(111) SURFACES

1997 ◽  
Vol 04 (05) ◽  
pp. 891-896 ◽  
Author(s):  
H.-Y. YANG ◽  
G. LUCOVSKY
Keyword(s):  
Short Range ◽  
Vicinal Surfaces ◽  
Flat Surfaces ◽  
Coupled Mode ◽  
Dipole Interactions ◽  
Short Range Force ◽  
Bond Stretching ◽  
Hydrogenated Amorphous ◽  
Range Force ◽  
Better Than

Bond-stretching frequencies for bonded-H (and D) on flat and vicinal Si(111) surfaces have been calculated using a model that includes (i) short range valence forces and (ii) dynamic effects due to dipole–dipole interactions. Dipole–dipole interactions have been calculated exactly for flat surfaces, and for vicinal surfaces off-cut in the [Formula: see text] and [Formula: see text] directions terminated respectively by monohydride, Si–H, and dihydride, Si–H 2, bonding at the step edges. Using short range force constants and effective charges obtained from isolated Si–H and Si–H 2 stretching modes in hydrogenated amorphous Si, a-Si:H, as input parameters, the calculated coupled mode frequencies are in excellent agreement with experiment, i.e. using 5 empirical parameters, 16 frequencies in the range of 1500–2150 cm-1 are fit to better than 0.14%, or ±2–3 cm-1.

A New Isothermal Equation of State for Solids

2009 ◽  
Vol 64 (1-2) ◽  
pp. 54-58
Author(s):  
Quan Liu
Keyword(s):  
Equation Of State ◽  
Critical Analysis ◽  
Short Range ◽  
Rare Gas ◽  
Volume Data ◽  
Volume Dependence ◽  
Short Range Force ◽  
Good Accordance ◽  
Isothermal Equation ◽  
Range Force

A new isothermal equation of state (EOS) for solids is derived by starting from the theory of lattice potential and using an analytical function for the volume dependence of the short-range force constant. A critical analysis of the isothermal EOSs: Murnaghan EOS, Vinet EOS, and the new EOS derived here, is presented by investigating the pressure-volume data for rare gas solids, metals and minerals. It is found that the results obtained from the new EOS are in good accordance with the corresponding values obtained from the Vinet EOS and with experimental data for all the solids up to very large compressions. On the other hand, the Murnaghan EOS is less successful at high pressure in most cases.

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