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TCE CCSD(T) CUDA logic update #2205

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TCE CCSD(T) CUDA logic update

TCE CCSD(T) CUDA logic update #2205

Run time

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Job Run time
build (build_openblas, 8, ubuntu-20.04, false, openmpi, MPI-TS, 13.2.1, tinyqmpw python, gfortran)
50m 14s
build (build_openblas, 8, ubuntu-20.04, false, openmpi, MPI-TS, 13.2.1, qmandpw qmd, gfortran)
52m 11s
build (build_openblas, 8, ubuntu-20.04, false, openmpi, MPI-TS, 13.2.1, tce, gfortran)
14m 16s
build (build_openblas, 8, ubuntu-20.04, false, mpich, MPI-TS, 13.2.1, tinyqmpw python, gfortran)
52m 18s
build (build_openblas, 8, ubuntu-20.04, false, mpich, MPI-TS, 13.2.1, qmandpw qmd, gfortran)
52m 25s
build (build_openblas, 8, ubuntu-20.04, false, mpich, MPI-TS, 13.2.1, tce, gfortran)
14m 27s
build (build_openblas, 8, macos-latest, false, openmpi, MPI-TS, 13.2.1, tinyqmpw python, gfortran)
35m 12s
build (build_openblas, 8, macos-latest, false, openmpi, MPI-TS, 13.2.1, qmandpw qmd, gfortran)
32m 26s
build (build_openblas, 8, macos-latest, false, openmpi, MPI-TS, 13.2.1, tce, gfortran)
13m 21s
build (build_openblas, 8, macos-latest, false, mpich, MPI-TS, 13.2.1, tce, gfortran)
14m 39s
build (ubuntu-22.04, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, libopenblas64-openm...
36m 20s
build (ubuntu-20.04, true, openmpi, MPI-TS, xtb qmd driver solvation, gfortran-9, build_openblas,...
45m 10s
build (ubuntu-20.04, true, mpich, MPI-TS, xtb driver solvation, gfortran-11, build_openblas, 4, g...
47m 51s
build (ubuntu-20.04, true, openmpi, MPI-TS, xtb driver solvation, gfortran-9, build_openblas, 2, 1)
41m 8s
build (ubuntu-20.04, true, intel, MPI-TS, xtb driver solvation, ifort, build_openblas, 4, 2, 1)
53m 4s
build (ubuntu-20.04, true, intel, MPI-TS, xtb driver solvation, ifort, 2, 1)
44m 59s
build (ubuntu-20.04, true, mpich, MPI-TS, xtb driver solvation, nvfortran, 2, 1)
42m 50s
build (ubuntu-20.04, true, mpich, ARMCI, all, gfortran, build_openblas)
54m 46s
build (ubuntu-latest, true, openmpi, GA_DEBIAN, all python, libopenblas-pthread-dev, gfortran, 4)
1h 33m 29s
build (ubuntu-20.04, true, mpich, MPI-TS, all, gfortran, internal, 4)
56m 19s
build (ubuntu-20.04, false, mpich, MPI-PR, tinyqmpw python, gfortran-11, gcc-11)
50m 11s
build (ubuntu-22.04, false, mpich, MPI-TS, tce, gfortran-11, gcc-11)
14m 28s
build (ubuntu-20.04, true, mpich, MPI-TS, nwdft solvation driver, gfortran, internal, 8, gcc, -1)
8m 0s
build (ubuntu-22.04, true, mpich, MPI-TS, qmandpw qmd, gfortran-11, gcc-11, -1)
55m 24s
build (ubuntu-20.04, true, mpich, MPI-TS, tinyqmpw python, amdflang, amdclang)
51m 22s
build (ubuntu-20.04, true, mpich, MPI-TS, tce, amdflang, amdclang)
15m 48s
build (ubuntu-22.04, true, intel, MPI-PR, tinyqmpw python, ifort, 2)
1h 7m 5s
build (ubuntu-20.04, true, mpich, MPI-TS, tinyqmpw python, nvfortran, gcc)
55m 49s
build (ubuntu-22.04, true, intel, SOCKETS, tce, ifort, 2)
29m 41s
build (ubuntu-22.04, true, mpich, MPI-TS, tce, flang, clang)
22m 37s
build (ubuntu-22.04, true, intel, MPI-PR, tinyqmpw python, ifort)
58m 12s
build (ubuntu-22.04, true, intel, SOCKETS, tce, ifort)
30m 49s
build (ubuntu-20.04, true, intel, MPI-PR, tinyqmpw python, ifx, 2)
53m 25s
build (ubuntu-20.04, true, intel, SOCKETS, tce, ifx, 2)
16m 9s
build (ubuntu-20.04, true, openmpi, MPI-TS, tinyqmpw, gfortran, gcc, 1)
51m 40s
build (ubuntu-20.04, true, intel, MPI-TS, tinyqmpw, ifort, icx, 1)
1h 1m 21s
build (macos-latest, true, openmpi, MPI-TS, tinyqmpw, gfortran-12, 15.3, gcc, 1)
33m 18s
build (macos-15, true, openmpi, MPI-TS, tinyqmpw python, gfortran-13, 15.2, 1)
32m 18s
build (ubuntu-20.04, true, mpich, MPI-PT, nwdft solvation driver, gfortran-10, gcc-10, 1)
7m 27s
build (ubuntu-22.04, true, mpich, MPI-TS, nwdft solvation driver, nvfortran, gcc, 1)
13m 13s
build (ubuntu-22.04, true, intel, MPI-TS, nwdft solvation driver, ifort, icx, 1)
15m 41s
build (ubuntu-20.04, true, mpich, MPI-PR, tinyqmpw python, gfortran-10, gcc-10, 1)
50m 53s
build (macos-15, true, openmpi, MPI-PR, qmandpw qmd, gfortran-12, 15.0.1)
13m 22s
build (macos-latest, true, openmpi, MPI-PR, tce, gfortran-12, 15.4, gcc-12)
14m 38s
build (macos-latest, true, openmpi, MPI-TS, tinyqmpw, gfortran-12, 15.4, gcc-12)
29m 7s
build (macos-latest, true, openmpi, MPI-TS, tinyqmpw, gfortran-13, accelerate, 4)
38m 59s
build (ubuntu-20.04, true, mpich, MPI-TS, qmandpw qmd, gfortran-10, build_openblas, gcc-10, 2)
53m 57s
build (ubuntu-22.04, true, intel, MPI-TS, qmandpw qmd, ifort, 2)
1h 14m 46s
build (ubuntu-20.04, true, mpich, MPI-TS, qmandpw qmd, nvfortran, gcc, 2)
57m 32s
build (ubuntu-22.04, true, mpich, MPI-TS, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidum...
50m 11s
build (ubuntu-22.04, true, openmpi, MPI-TS, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcid...
45m 47s
build (ubuntu-22.04, true, mpich, MPI-TS, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidum...
49m 51s
build (ubuntu-22.04, true, intel, MPI-TS, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidum...
48m 56s
build (ubuntu-22.04, true, mpich, MPI-TS, tinyqmpw, flang-new-19)
52m 49s
build (ubuntu-latest, true, mpich, MPI-TS, tinyqmpw, flang-new-18)
54m 33s
build (ubuntu-22.04, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, libopenblas64-pthre...
37m 33s
build (macos-latest, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, brew_openblas, 4, gcc)
25m 9s
build (macos-latest, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, brew_openblas, 4, gcc)
29m 6s
build (macos-15, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, brew_openblas, 4, 15.0....
23m 39s
build (macos-latest, true, build_mpich, MPI-TS, nwdft driver solvation, gfortran-14, brew_openbla...
30m 8s
1d 15h 32m 19s