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TCE CCSD(T) CUDA logic update #2203

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TCE CCSD(T) CUDA logic update

TCE CCSD(T) CUDA logic update #2203

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 15s
build (build_openblas, 8, ubuntu-20.04, false, openmpi, MPI-TS, 13.2.1, qmandpw qmd, gfortran)
51m 10s
build (build_openblas, 8, ubuntu-20.04, false, openmpi, MPI-TS, 13.2.1, tce, gfortran)
14m 27s
build (build_openblas, 8, ubuntu-20.04, false, mpich, MPI-TS, 13.2.1, tinyqmpw python, gfortran)
51m 45s
build (build_openblas, 8, ubuntu-20.04, false, mpich, MPI-TS, 13.2.1, qmandpw qmd, gfortran)
53m 4s
build (build_openblas, 8, ubuntu-20.04, false, mpich, MPI-TS, 13.2.1, tce, gfortran)
14m 51s
build (build_openblas, 8, macos-latest, false, openmpi, MPI-TS, 13.2.1, tinyqmpw python, gfortran)
32m 15s
build (build_openblas, 8, macos-latest, false, openmpi, MPI-TS, 13.2.1, qmandpw qmd, gfortran)
33m 52s
build (build_openblas, 8, macos-latest, false, openmpi, MPI-TS, 13.2.1, tce, gfortran)
15m 13s
build (build_openblas, 8, macos-latest, false, mpich, MPI-TS, 13.2.1, tce, gfortran)
22m 2s
build (ubuntu-22.04, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, libopenblas64-openm...
37m 17s
build (ubuntu-20.04, true, openmpi, MPI-TS, xtb qmd driver solvation, gfortran-9, build_openblas,...
46m 2s
build (ubuntu-20.04, true, mpich, MPI-TS, xtb driver solvation, gfortran-11, build_openblas, 4, g...
49m 24s
build (ubuntu-20.04, true, openmpi, MPI-TS, xtb driver solvation, gfortran-9, build_openblas, 2, 1)
40m 51s
build (ubuntu-20.04, true, intel, MPI-TS, xtb driver solvation, ifort, build_openblas, 4, 2, 1)
53m 19s
build (ubuntu-20.04, true, intel, MPI-TS, xtb driver solvation, ifort, 2, 1)
45m 2s
build (ubuntu-20.04, true, mpich, MPI-TS, xtb driver solvation, nvfortran, 2, 1)
43m 49s
build (ubuntu-20.04, true, mpich, ARMCI, all, gfortran, build_openblas)
56m 1s
build (ubuntu-latest, true, openmpi, GA_DEBIAN, all python, libopenblas-pthread-dev, gfortran, 4)
1h 32m 3s
build (ubuntu-20.04, true, mpich, MPI-TS, all, gfortran, internal, 4)
56m 24s
build (ubuntu-20.04, false, mpich, MPI-PR, tinyqmpw python, gfortran-11, gcc-11)
50m 9s
build (ubuntu-22.04, false, mpich, MPI-TS, tce, gfortran-11, gcc-11)
14m 37s
build (ubuntu-20.04, true, mpich, MPI-TS, nwdft solvation driver, gfortran, internal, 8, gcc, -1)
8m 24s
build (ubuntu-22.04, true, mpich, MPI-TS, qmandpw qmd, gfortran-11, gcc-11, -1)
55m 29s
build (ubuntu-20.04, true, mpich, MPI-TS, tinyqmpw python, amdflang, amdclang)
52m 5s
build (ubuntu-20.04, true, mpich, MPI-TS, tce, amdflang, amdclang)
16m 4s
build (ubuntu-22.04, true, intel, MPI-PR, tinyqmpw python, ifort, 2)
1h 2m 47s
build (ubuntu-20.04, true, mpich, MPI-TS, tinyqmpw python, nvfortran, gcc)
56m 0s
build (ubuntu-22.04, true, intel, SOCKETS, tce, ifort, 2)
28m 52s
build (ubuntu-22.04, true, mpich, MPI-TS, tce, flang, clang)
22m 11s
build (ubuntu-22.04, true, intel, MPI-PR, tinyqmpw python, ifort)
57m 34s
build (ubuntu-22.04, true, intel, SOCKETS, tce, ifort)
28m 54s
build (ubuntu-20.04, true, intel, MPI-PR, tinyqmpw python, ifx, 2)
52m 56s
build (ubuntu-20.04, true, intel, SOCKETS, tce, ifx, 2)
15m 33s
build (ubuntu-20.04, true, openmpi, MPI-TS, tinyqmpw, gfortran, gcc, 1)
51m 12s
build (ubuntu-20.04, true, intel, MPI-TS, tinyqmpw, ifort, icx, 1)
59m 20s
build (macos-latest, true, openmpi, MPI-TS, tinyqmpw, gfortran-12, 15.3, gcc, 1)
32m 51s
build (macos-15, true, openmpi, MPI-TS, tinyqmpw python, gfortran-13, 15.2, 1)
33m 23s
build (ubuntu-20.04, true, mpich, MPI-PT, nwdft solvation driver, gfortran-10, gcc-10, 1)
7m 14s
build (ubuntu-22.04, true, mpich, MPI-TS, nwdft solvation driver, nvfortran, gcc, 1)
12m 58s
build (ubuntu-22.04, true, intel, MPI-TS, nwdft solvation driver, ifort, icx, 1)
15m 13s
build (ubuntu-20.04, true, mpich, MPI-PR, tinyqmpw python, gfortran-10, gcc-10, 1)
50m 31s
build (macos-15, true, openmpi, MPI-PR, qmandpw qmd, gfortran-12, 15.0.1)
15m 17s
build (macos-latest, true, openmpi, MPI-PR, tce, gfortran-12, 15.4, gcc-12)
13m 21s
build (macos-latest, true, openmpi, MPI-TS, tinyqmpw, gfortran-12, 15.4, gcc-12)
31m 32s
build (macos-latest, true, openmpi, MPI-TS, tinyqmpw, gfortran-13, accelerate, 4)
37m 8s
build (ubuntu-20.04, true, mpich, MPI-TS, qmandpw qmd, gfortran-10, build_openblas, gcc-10, 2)
54m 38s
build (ubuntu-22.04, true, intel, MPI-TS, qmandpw qmd, ifort, 2)
1h 8m 57s
build (ubuntu-20.04, true, mpich, MPI-TS, qmandpw qmd, nvfortran, gcc, 2)
58m 12s
build (ubuntu-22.04, true, mpich, MPI-TS, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidum...
49m 27s
build (ubuntu-22.04, true, openmpi, MPI-TS, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcid...
45m 36s
build (ubuntu-22.04, true, mpich, MPI-TS, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidum...
50m 14s
build (ubuntu-22.04, true, intel, MPI-TS, nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidum...
47m 46s
build (ubuntu-22.04, true, mpich, MPI-TS, tinyqmpw, flang-new-19)
53m 57s
build (ubuntu-latest, true, mpich, MPI-TS, tinyqmpw, flang-new-18)
53m 51s
build (ubuntu-22.04, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, libopenblas64-pthre...
36m 11s
build (macos-latest, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, brew_openblas, 4, gcc)
24m 50s
build (macos-latest, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, brew_openblas, 4, gcc)
24m 59s
build (macos-15, true, openmpi, MPI-TS, nwdft driver solvation, gfortran, brew_openblas, 4, 15.0....
24m 46s
build (macos-latest, true, build_mpich, MPI-TS, nwdft driver solvation, gfortran-14, brew_openbla...
27m 43s
1d 15h 21m 48s