Match comparison for Benzene Energy [step 20] (match type 20284)
Commits >
Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 >
Input 12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -3.744565212577614e+01 | 5.100000000000000e-08 | -3.744565212916276e+01 | 1.197818990685069e-08 | -3.744565214864340e+01 | 2.286869715817375e-08 | PASS |
Checks for this match
- GPU builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -37.445652125776135, precision: 0.000000051| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2022a_serial_min | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| foss-2022a_ppc | -3.744565212577486e+01 | 1.278976924368180e-12 | 2.507797890918001e-05 | PASS |
| spack_foss-2022a_serial_opt | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| spack_foss-2022a_serial | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| foss-2022a_opt | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| intel-2022b | -3.744565212577487e+01 | 1.264766069652978e-12 | 2.479933469907801e-05 | PASS |
| intel-2022a | -3.744565212577487e+01 | 1.264766069652978e-12 | 2.479933469907801e-05 | PASS |
| spack_foss-2022a_serial_omp | -3.744565212577476e+01 | 1.371347480016993e-12 | 2.688916627484301e-05 | PASS |
| cmake_foss_2022a_full_mpi | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| spack_foss-2022a_serial_debug | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| foss-2022a_omp | -3.744565212577470e+01 | 1.435296326235402e-12 | 2.814306522030201e-05 | PASS |
| intel-2022a_omp | -3.744565212577498e+01 | 1.151079231931362e-12 | 2.257018101826201e-05 | PASS |
| intel-2022b_impi | -3.744565212577483e+01 | 1.307398633798584e-12 | 2.563526732938401e-05 | PASS |
| intel-2022a_impi | -3.744565212577483e+01 | 1.307398633798584e-12 | 2.563526732938401e-05 | PASS |
| eb_fosscuda-2022a_mpi_omp | -3.744565217151201e+01 | -4.573587375489296e-08 | -8.967818383312346e-01 | PASS |
| eb_fosscuda-2022a | -3.744565217151209e+01 | -4.573595902002126e-08 | -8.967835101964952e-01 | PASS |
| cmake_foss_2022a_min_serial | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| foss-2022a_mpi_omp | -3.744565212577472e+01 | 1.413980044162599e-12 | 2.772509890514901e-05 | PASS |
| cmake_foss_2022a_min_mpi | -3.744565212577480e+01 | 1.335820343228988e-12 | 2.619255574958801e-05 | PASS |
| eb_foss-2022a | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| eb_foss-2022b_libxc6 | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| eb_foss-2022a_debug | -3.744565212577479e+01 | 1.350031197944190e-12 | 2.647119995969001e-05 | PASS |
| intel-2022a_omp_impi | -3.744565212577491e+01 | 1.222133505507372e-12 | 2.396340206877200e-05 | PASS |
| eb_foss-2022a_mpi | -3.744565212577481e+01 | 1.328714915871387e-12 | 2.605323364453701e-05 | PASS |
| eb_foss-2022b_libxc6_mpi | -3.744565212577481e+01 | 1.321609488513786e-12 | 2.591391153948601e-05 | PASS |
| eb_foss-2022a_mpi_debug | -3.744565212577481e+01 | 1.328714915871387e-12 | 2.605323364453701e-05 | PASS |