Match comparison for Energy [step 20] (match type 24686)
Commits >
Commit 4eed2c655b9f478fca43a397c5feb863f7436add >
Input 22-td_move_ions_periodic.02-td.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -2.470792539565124e+01 | 2.470000000000000e-13 | 2.213951950069375e+03 | 7.911072998592338e-12 | 2.213951950069380e+03 | 9.777068044058979e-12 | FAIL |
Checks for this match
- OpenMP builders have different values.
- Mid point of values far away from reference. Recentering may be necessary.
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Detailed information
Reference: -24.70792539565124, precision: 0.000000000000247| Run | Value | Difference | Relative difference | Status |
| eb_foss-2022a_ppc | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| cmake_foss_2022a_full_serial | 2.213951950069389e+03 | 2.238659875465040e+03 | 9.063400305526480e+15 | FAIL |
| cmake_foss_2022a_min_serial | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| eb_fosscuda-2022a | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| eb_foss-2022a_debug | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| eb_foss-2022b_libxc6 | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| eb_intel-2022a | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| intel-2022b | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| eb_intel-2022a_omp | 2.213951950069390e+03 | 2.238659875465041e+03 | 9.063400305526480e+15 | FAIL |
| spack_foss-2022a_serial | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| spack_foss-2022a_serial_min | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| spack_foss-2022a_serial_debug | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |
| spack_foss-2022a_serial_omp | 2.213951950069389e+03 | 2.238659875465040e+03 | 9.063400305526480e+15 | FAIL |
| spack_foss-2022a_serial_opt | 2.213951950069370e+03 | 2.238659875465021e+03 | 9.063400305526402e+15 | FAIL |