# Benchmarks

### From NWChem

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 the CCSD/EOMCCSD runs for the oligoporphyrin dimer

Input file Media:input_p2ta.nw

CCSD/EOMCCSD timings for oligoporphyrin dimer (942 basis set functions, 270 correlated electrons, D2h symmetry, excited-state calculations were perfromed for state of b1g symmetry, in all test calculation covergence threshold was relaxed, 1024 cores were used)

-------------------------------------------------------- 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

Iteration 4 using 8 trial vectors 0.0328916254756 0.0796533734500 2.16748 890.2 1047.5

Iteration 5 using 9 trial vectors 0.0176131701295 0.0792461293913 2.15640 890.6 1045.4

Iteration 6 using 10 trial vectors 0.0115801986372 0.0787956012212 2.14414 925.5 1051.0

Iteration 7 using 11 trial vectors 0.0057936568693 0.0785738035876 2.13810 852.1 1048.3

Iteration 8 using 12 trial vectors 0.0032410832210 0.0785593787935 2.13771 904.9 1058.0

Iteration 9 using 13 trial vectors 0.0023986154359 0.0785689250162 2.13797 923.0 1054.3

Iteration 10 using 14 trial vectors 0.0014534063229 0.0785715567101 2.13804 921.6 1058.2

Iteration 11 using 15 trial vectors 0.0006741254352 0.0785773725807 2.13820 902.8 1050.2 largest EOMCCSD amplitudes: R1 and R2

Singles contributions 404au (alpha) --- 67b1u (alpha) 0.4272398354 587b1u (alpha) --- 35au (alpha) -0.4390800823 588b1u (alpha) --- 35au (alpha) -0.1504073684 646b2g (alpha) --- 107b3g (alpha) -0.4726606832 834b3g (alpha) --- 76b2g (alpha) -0.4027477563

Doubles contributions --------------------------------------------------------------

# Development codes: Performance of the GPGPU implementation of the Reg-CCSD(T) method

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 perfromed using Barracuda cluster at EMSL.

Speedup of GPU over CPU of the (T) part of the (T) part of the Reg-CCSD(T) approach as a function of the tilesize. The calculations were perfromed for the uracil molecule.

# 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).