Benchmarks
From NWChem
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=Hybrid density functional calculation on the C<sub>240</sub> Buckyball= | =Hybrid density functional calculation on the C<sub>240</sub> Buckyball= | ||
| - | Performance of the Gaussian basis set DFT module in NWChem. This calculation involved performing a PBE0 calculation (in direct mode) on the on C<sub>240</sub> system with the 6-31G* basis set (3600 basis functions). These calculations were performed on the Chinook supercomputer located at PNNL. Timings are per step for the various components. The [[Media:input_c240_pbe0.nw|input file]] is available. | + | Performance of the Gaussian basis set DFT module in NWChem. This calculation involved performing a PBE0 calculation (in direct mode) on the on C<sub>240</sub> system with the 6-31G* basis set (3600 basis functions) without symmetry. These calculations were performed on the Chinook supercomputer located at PNNL. Timings are per step for the various components. The [[Media:input_c240_pbe0.nw|input file]] is available. |
[[File:dft-scaling-c240-pbe02.png|center|300px]] | [[File:dft-scaling-c240-pbe02.png|center|300px]] | ||
Revision as of 16:23, 2 October 2010
Benchmarks performed with NWChem
This page contains a suite of benchmarks performed with NWChem. The benchmarks include a variety of computational chemistry methods on a variety of high performance computing platforms. The list of benchmarks available will evolve continuously as new data becomes available. If you have benchmark information you would like to add for your computing system, please contact one of the developers.
Hybrid density functional calculation on the C240 Buckyball
Performance of the Gaussian basis set DFT module in NWChem. This calculation involved performing a PBE0 calculation (in direct mode) on the on C240 system with the 6-31G* basis set (3600 basis functions) without symmetry. These calculations were performed on the Chinook supercomputer located at PNNL. Timings are per step for the various components. The input file is available.
Parallel performance of Ab initio Molecular Dynamics using plane waves
+122H2O. These calculations were performed on the Franklin Cray-XT4 computer system at NERSC.
Parallel performance of the CR-EOMCCSD(T) method (triples part)
An example of the scalability of the triples part of the CR-EOMCCSD(T) approach for Green Fluorescent Protein Chromophore (GFPC) described by cc-pVTZ basis set (648 basis functions) as obtained from NWChem. Timings were determined from calculations on the Franklin Cray-XT4 computer system at NERSC. See the input file for details.
Timings of CCSD/EOMCCSD for the oligoporphyrin dimer
CCSD/EOMCCSD timings for oligoporphyrin dimer (942 basis functions, 270 correlated electrons, D2h symmetry, excited-state calculations were performed for state of b1g symmetry, in all test calculation convergence threshold was relaxed, 1024 cores were used). See the input file for details.
--------------------------------------------------------
Iter Residuum Correlation Cpu Wall
--------------------------------------------------------
1 0.7187071521175 -7.9406033677717 640.9 807.7
......
MICROCYCLE DIIS UPDATE: 10 5
11 0.0009737920958 -7.9953441809574 691.1 822.2
--------------------------------------------------------
Iterations converged
CCSD correlation energy / hartree = -7.995344180957357
CCSD total energy / hartree = -2418.570838364838890
EOM-CCSD right-hand side iterations
--------------------------------------------------------------
Residuum Omega / hartree Omega / eV Cpu Wall
--------------------------------------------------------------
......
Iteration 2 using 6 trial vectors
0.1584284659595 0.0882389635508 2.40111 865.3 1041.2
Iteration 3 using 7 trial vectors
0.0575982107592 0.0810948687618 2.20670 918.0 1042.2
Current developments for high accuracy: GPGPU and alternative task schedulers
Currently various development efforts are underway for high accuracy methods that will be available in future releases of NWChem. The examples below shows the first results of the performance of the triples part of Reg-CCSD(T) on GPGPUs (left two examples) and of using alternative task schedules for the iterative CCSD and EOMCCSD.
 Scalability of the triples part of the Reg-CCSD(T) approach for Spiro cation described by the Sadlej's TZ basis set (POL1). |
 Speedup of GPU over CPU of the (T) part of the (T) part of the Reg-CCSD(T) approach as a function of the tile size for the uracil molecule. |
 Comparison of the CCSD/EOMCCSD iteration times for BacterioChlorophyll (BChl, Mg O6 N4 C 36 H38) for various tile sizes. Calculations were performed for 3-21G basis set (503 basis functions, C1 symmetry, 240 correlated electrons, 1020 cores). |
 Time per CCSD iteration for BChl in 6-311G basis set (733 basis functions, C1 symmetry, 240 correlated electrons, 1020 cores) as a function of tile size. |
 Scalability of the CCSD/EOMCCSD codes for BChl in 6-311G basis set (733 basis functions; tilesize=40, C1 symmetry, 240 correlated electrons). |
Other tests:
Luciferin (aug-cc-pVDZ basis set; RHF reference; frozen core) - time per CCSD iteration ( input file)
tilesize = 30 256 cores 644 sec. 512 378 sec. 664 314 sec. 1020 278 sec. 1300 237 sec.
tilesize = 40
128 998 sec.
256 575 sec.
Sucrose (6-311G** basis set; RHF reference; frozen core) - time per CCSD iteration ( input file)
tilesize = 40 256 cores 1486 sec. 512 910 sec. 1024 608 sec.
Cytosine-OH (POL1; UHF reference; frozen core) - time per EOMCCSD iteration ( input file)
tilesize = 30 256 cores 44.5 sec.
tilesize = 40 128 cores 55.6 sec.