Match comparison for Hartree energy (match type 28370)
General information
| Reference | Precision | Mean | Standard deviation | Midpoint | Half width | Status |
| 1.729242832000000e+01 | 1.900000000000000e-06 | 1.729242833875000e+01 | 2.342952636784464e-07 | 1.729242854500000e+01 | 3.349999992963149e-07 | 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: 17.29242832, precision: 0.0000019| Run | Value | Difference | Relative difference | Status |
| cmake_foss_2022a_full_serial | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| cmake_foss_2022a_full_mpi | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| cmake_foss_2022a_min_serial | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| cmake_foss_2022a_min_mpi | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2022a_serial_min | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2022a_serial | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2022a_mpi_min | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2022a_mpi | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2023a_mpi_min | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2023a_mpi | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2023a_serial | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2023a_mpi_opt | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2023a_serial_min | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2023a_serial_opt | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_foss-2023a_serial_omp | 1.729242822000000e+01 | -9.999999761589606e-08 | -5.263157769257688e-02 | PASS |
| spack_foss-2023a_mpi_omp | 1.729242822000000e+01 | -9.999999761589606e-08 | -5.263157769257688e-02 | PASS |
| spack_foss-2023b_serial | 1.729242821000000e+01 | -1.099999984432998e-07 | -5.789473602278936e-02 | PASS |
| spack_intel-2022a_serial_omp | 1.729242872000000e+01 | 4.000000011217253e-07 | 2.105263163798554e-01 | PASS |
| spack_intel-2023a_serial | 1.729242830000000e+01 | -1.999999810209374e-08 | -1.052631479057565e-02 | PASS |
| spack_intel-2023a_serial_omp | 1.729242874000000e+01 | 4.199999992238190e-07 | 2.210526311704311e-01 | PASS |
| spack_intel-2023a_impi | 1.729242830000000e+01 | -1.999999810209374e-08 | -1.052631479057565e-02 | PASS |
| spack_foss-2022a_cuda_mpi_omp | 1.729242888000000e+01 | 5.600000001493299e-07 | 2.947368421838579e-01 | PASS |
| spack_foss-2022a_cuda_serial | 1.729242888000000e+01 | 5.600000001493299e-07 | 2.947368421838579e-01 | PASS |
| spack_intel-2022a_impi_omp | 1.729242872000000e+01 | 4.000000011217253e-07 | 2.105263163798554e-01 | PASS |