Match comparison for Energy [step 10] (match type 24685)
Commits >
Commit cbc1abc06e6e7cc5a3148786399a656e257098a6 >
Input 22-td_move_ions_periodic.02-td.inp
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| -2.470491666118410e+01 | 2.470000000000000e-13 | -2.469842499569572e+01 | 3.245832744132005e-02 | -2.462052500983661e+01 | 8.439165134748450e-02 | FAIL |
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: -24.7049166611841, precision: 0.000000000000247| Run | Value | Difference | Relative difference | Status |
| spack_foss-2022a_ppc | -2.470491666118409e+01 | 1.065814103640150e-14 | 4.315036856842713e-02 | PASS |
| cmake_foss_2022a_full_serial | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| cmake_foss_2022a_min_serial | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| cmake_foss_2022a_min_mpi | -2.470491666118395e+01 | 1.492139745096210e-13 | 6.041051599579799e-01 | PASS |
| cmake_foss_2022a_full_mpi | -2.470491666118395e+01 | 1.527666881884215e-13 | 6.184886161474556e-01 | PASS |
| spack_foss-2022a_serial | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| spack_foss-2022a_serial_min | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| spack_foss-2022a_mpi_min | -2.470491666118395e+01 | 1.527666881884215e-13 | 6.184886161474556e-01 | PASS |
| spack_foss-2022a_mpi | -2.470491666118395e+01 | 1.527666881884215e-13 | 6.184886161474556e-01 | PASS |
| spack_foss-2023a_mpi_min | -2.470491666118395e+01 | 1.527666881884215e-13 | 6.184886161474556e-01 | PASS |
| spack_foss-2023a_mpi | -2.470491666118395e+01 | 1.527666881884215e-13 | 6.184886161474556e-01 | PASS |
| spack_foss-2023a_serial | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| spack_foss-2023a_mpi_debug | -2.470491666118395e+01 | 1.527666881884215e-13 | 6.184886161474556e-01 | PASS |
| spack_foss-2023a_serial_min | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| spack_foss-2023a_mpi_opt | -2.470491666118395e+01 | 1.527666881884215e-13 | 6.184886161474556e-01 | PASS |
| spack_foss-2023a_serial_opt | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| spack_foss-2023b_serial | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| spack_foss-2023a_serial_debug | -2.470491666118398e+01 | 1.243449787580175e-13 | 5.034209666316499e-01 | PASS |
| spack_foss-2022a_cuda_serial | -2.453613335848912e+01 | 1.687833026949797e-01 | 6.833332092914155e+11 | FAIL |
| spack_foss-2023a_serial_omp | -2.470491666118395e+01 | 1.527666881884215e-13 | 6.184886161474556e-01 | PASS |
| spack_foss-2023a_mpi_omp | -2.470491666118395e+01 | 1.492139745096210e-13 | 6.041051599579799e-01 | PASS |
| spack_intel-2022a_serial_omp | -2.470491666118408e+01 | 2.131628207280301e-14 | 8.630073713685427e-02 | PASS |
| spack_intel-2023a_serial | -2.470491666118405e+01 | 5.329070518200751e-14 | 2.157518428421357e-01 | PASS |
| spack_intel-2023a_serial_omp | -2.470491666118408e+01 | 2.131628207280301e-14 | 8.630073713685427e-02 | PASS |
| spack_intel-2023a_impi | -2.470491666118403e+01 | 7.460698725481052e-14 | 3.020525799789899e-01 | PASS |
| spack_intel-2022a_impi_omp | -2.470491666118404e+01 | 6.394884621840902e-14 | 2.589022114105628e-01 | PASS |