Benchmarks
From NWChem
(→Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method) |
(→Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method) |
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0.0575982107592 0.0810948687618 2.20670 918.0 1042.2 | 0.0575982107592 0.0810948687618 2.20670 918.0 1042.2 | ||
- | = | + | =Current developments for high accuracy methods: GPGPU implementation 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. | ||
<gallery widths=170px perrow=5> | <gallery widths=170px perrow=5> | ||
File:gpu_scaling_spiro.png|<small>''Scalability of the triples part of the Reg-CCSD(T) approach for Spiro cation described by the Sadlej's TZ basis set (POL1). | File:gpu_scaling_spiro.png|<small>''Scalability of the triples part of the Reg-CCSD(T) approach for Spiro cation described by the Sadlej's TZ basis set (POL1). | ||
The calculations were performed using Barracuda cluster at EMSL.</small> | The calculations were performed using Barracuda cluster at EMSL.</small> | ||
- | File:gpu_speedup_uracil.png|<small>''Speedup of GPU over CPU of the (T) part of the (T) part of the Reg-CCSD(T) approach as a function of the | + | File:gpu_speedup_uracil.png|<small>''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. |
The calculations were performed using Barracuda cluster at EMSL.</small> | The calculations were performed using Barracuda cluster at EMSL.</small> | ||
- | File: | + | File:ccsd_eomccsd_new.png|<small>''Comparison of the CCSD/EOMCCSD iteration times for BacterioChlorophyll (BChl) for various tile sizes. Calculations were performed for 3-21G basis set (503 basis functions, C1 symmetry, 240 correlated electrons, 1020 cores).</small> |
- | File: | + | File:bchl_6_311G_ccsd.png|<small>''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.</small> |
- | File: | + | File:ccsd_scaling_ic.pn|<small>''Scalability of the CCSD code for BChl in 6-311G basis set (733 basis functions; tilesize=40, C1 symmetry, 240 correlated electrons).</small> |
</gallery> | </gallery> | ||
Revision as of 13:00, 10 September 2010
Add for each benchmark we have:
- Short description
- Input deck
- Graph
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 Media:input_gfpc.nw 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 Media:input_p2ta.nw input file for details.
-------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- 1 0.7187071521175 -7.9406033677717 640.9 807.7 2 0.2324364531569 -7.7250622086466 650.5 826.0 3 0.1141748336279 -8.0072740512529 661.1 823.7 4 0.0688913795193 -7.9503011202597 650.2 822.7 5 0.0467548207575 -8.0036868822419 669.7 846.9 MICROCYCLE DIIS UPDATE: 5 5 6 0.0099626203484 -7.9968580114622 661.4 823.7 7 0.0072165320866 -7.9945157146832 661.6 824.4 8 0.0047936300464 -7.9945034979815 648.3 820.2 9 0.0053957873651 -7.9949925734659 730.8 828.5 10 0.0047996568854 -7.9950283121291 687.0 825.5 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 1 using 5 trial vectors 0.7254630898708 0.2656229931076 7.22797 4471.5 5151.3 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 methods: GPGPU implementation 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.
Ccsd scaling ic.pn
Scalability of the CCSD code for BChl in 6-311G basis set (733 basis functions; tilesize=40, C1 symmetry, 240 correlated electrons). |
Development codes: iterative CCSD and EOMCCSD implementations based on alternative task schedulers
Comparison of the CCSD/EOMCCSD iteration times for BacterioChlorophyll (BChl) for various tilesizes. Calculations were perfromed 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 tilesize.
Scalability of the CCSD code for BChl in 6-311G basis set (733 basis functions; tilesize=40, C1 symmetry, 240 correlated electrons).