Parallelization of SCF calculations within Q-Chem ✩
نویسندگان
چکیده
We have incorporated MPI based parallelism with dynamic load balance into the Hartree–Fock and DFT modules of Q-Chem. A series of benchmark calculations consisting of both single point energy and gradient calculations were carried out to gauge the performance of the parallel modules. Calculations were carried out on two different parallel computers, namely a shared memory Silicon Graphics Origin2000 and a distributed memory Cray T3E, to show the flexibility of the code and demonstrate the great utility of MPI. Scalability for the DFT and Hartree–Fock modules is demonstrated for up to 64 processors. 2000 Elsevier Science B.V. All rights reserved.
منابع مشابه
Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR
The treatment of relativity and electron correlation on an equal footing is essential for the computation of systems containing heavy elements. Correlation treatments that are based on four-component Dirac–Hartree–Fock calculations presently provide the most accurate, albeit costly, way of taking relativity into account. The requirement of having two expansion basis sets for the molecular wave ...
متن کاملOn the Use of Symmetry-Adapted Crystalline Orbitals in SCF-LCAO Periodic Calculations. II. Implementation of the Self- Consistent-Field Scheme and Examples
Ž . ABSTRACT: The use of symmetry-adapted crystalline orbitals SACOs in selfŽ . consistent-field SCF schemes for infinite periodic systems is discussed and documented with reference to many examples. The symmetry information generated during the SACOs construction is used to illustrate some particular features of the computational Ž . procedure at special points in the brillouin zone BZ . An ex...
متن کاملParallelization of analytical Hartree±Fock and density functional theory Hessian calculations. Part I: parallelization of coupled- perturbed Hartree±Fock equations
Solving the coupled-perturbed Hartree±Fock (CPHF) equations is the most time consuming part in the analytical computation of second derivatives of the molecular energy with respect to the nuclei. This paper describes a unique parallelization approach for solving the CPHF equations. The computational load is divided by the nuclear perturbations and distributed evenly among the computing nodes. T...
متن کاملOptimizing efficiency of perturbative Monte Carlo method
We introduce error weighting functions into the perturbative Monte Carlo method for use with a hybrid ab initio quantum Ž . mechanicsrmolecular mechanics QMrMM potential. The perturbative Monte Carlo approach introduced earlier provides a means to reduce the number of full SCF calculations in simulations using a QMrMM potential by evoking perturbation theory to calculate energy changes due to d...
متن کاملManager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks
A manager-worker-based parallelization algorithm for Quantum Monte Carlo (QMC-MW) is presented and compared with the pure iterative parallelization algorithm, which is in common use. The new manager-worker algorithm performs automatic load balancing, allowing it to perform near the theoretical maximal speed even on heterogeneous parallel computers. Furthermore, the new algorithm performs as wel...
متن کامل