Input 30-local_multipoles.03-multipoles_restart.inp

Commits > Commit 3f3300a09a325083399ad405019c399609c6d1c2 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
C - Start Arrow 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
C - End Arrow 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
H1 - Start Arrow 4.957190000000000e-01 4.957190000000000e-01 2.480000000000000e-05 0.000000000000000e+00 PASS
H1 - End Arrow 8.899220000000000e-01 8.899220000000000e-01 4.450000000000000e-05 0.000000000000000e+00 PASS
H3 - Start Arrow 6.462280000000000e-01 6.462280000000000e-01 3.230000000000000e-05 0.000000000000000e+00 PASS
H3 - End Arrow 7.394130000000000e-01 7.394130000000000e-01 3.700000000000000e-05 0.000000000000000e+00 PASS
Restart ld 6.000000000000000e+00 6.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
C - Restart shape 9.000000000000000e+00 9.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
H1 - Restart shape 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
H2 - Restart shape 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
H3 - Restart shape 4.000000000000000e+00 4.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
H4 - Restart shape 2.000000000000000e+00 2.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
C Electrons 4.268872115090718e+00 4.268872115090712e+00 4.270000000000000e-14 6.217248937900877e-15 PASS
C Multipole x 1.011771477913042e-16 0.000000000000000e+00 1.000000000000000e-13 1.011771477913042e-16 PASS
C Multipole y -7.575917708268690e-16 0.000000000000000e+00 1.000000000000000e-13 -7.575917708268690e-16 PASS
C Multipole z 3.159411445513954e-16 0.000000000000000e+00 1.000000000000000e-13 3.159411445513954e-16 PASS
H1 Electrons 1.853378781759892e+00 1.853378781759888e+00 1.850000000000000e-14 3.774758283725532e-15 PASS
H1 Multipole x 3.942026147098419e-01 3.942026147098400e-01 1.970000000000000e-14 1.887379141862766e-15 PASS
H1 Multipole y 3.942026147098412e-01 3.942026147098420e-01 3.940000000000000e-15 -8.326672684688674e-16 PASS
H1 Multipole z 3.942026147098420e-01 3.942026147098409e-01 3.940000000000000e-15 1.110223024625157e-15 PASS
H2 Electrons 1.853378781759888e+00 1.853378781759887e+00 1.850000000000000e-14 1.332267629550188e-15 PASS
H2 Multipole x -3.942026147098396e-01 -3.942026147098388e-01 4.000000000000000e-15 -7.771561172376096e-16 PASS
H2 Multipole y -3.942026147098396e-01 -3.942026147098386e-01 3.940000000000000e-15 -9.992007221626409e-16 PASS
H2 Multipole z 3.942026147098396e-01 3.942026147098392e-01 3.940000000000000e-15 3.885780586188048e-16 PASS
H3 Electrons 8.373546248914625e-01 8.373546248914600e-01 4.190000000000000e-14 2.553512956637860e-15 PASS
H3 Multipole x 9.318561053244773e-02 9.318561053244732e-02 1.180000000000000e-15 4.024558464266192e-16 PASS
H3 Multipole y -9.318561053244749e-02 -9.318561053244724e-02 4.660000000000000e-15 -2.498001805406602e-16 PASS
H3 Multipole z -9.318561053244773e-02 -9.318561053244750e-02 9.320000000000000e-16 -2.220446049250313e-16 PASS
H4 Electrons 7.458234688609171e-01 7.458234688609147e-01 7.460000000000001e-15 2.442490654175344e-15 PASS
H4 Multipole x -7.825282446882455e-02 -7.825282446882423e-02 8.780000000000000e-16 -3.191891195797325e-16 PASS
H4 Multipole y 6.902547572312530e-02 6.902547572312534e-02 6.900000000000000e-16 -4.163336342344337e-17 PASS
H4 Multipole z -6.902547572312506e-02 -6.902547572312492e-02 6.900000000000000e-16 -1.387778780781446e-16 PASS
H2-4 Electrons 5.309982578973452e+00 5.309982578973448e+00 5.310000000000000e-14 4.440892098500626e-15 PASS
H2-4 Multipole x -3.863550779525434e-01 -3.863550779525434e-01 4.580000000000000e-15 0.000000000000000e+00 PASS
H2-4 Multipole y -3.863550779525441e-01 -3.863550779525424e-01 3.970000000000000e-15 -1.720845688168993e-15 PASS
H2-4 Multipole z -3.863550779525440e-01 -3.863550779525454e-01 5.040000000000000e-15 1.387778780781446e-15 PASS
H1 Start Arrow y 4.957190000000000e-01 4.957190000000000e-01 2.480000000000000e-05 0.000000000000000e+00 PASS
H1 Start Arrow z 4.957190000000000e-01 4.957190000000000e-01 2.480000000000000e-05 0.000000000000000e+00 PASS
H1 End Arrow y 8.899220000000000e-01 8.899220000000000e-01 4.450000000000000e-05 0.000000000000000e+00 PASS
H1 End Arrow z 8.899220000000000e-01 8.899220000000000e-01 4.450000000000000e-05 0.000000000000000e+00 PASS
H3 Start Arrow y -6.462280000000000e-01 -6.462280000000000e-01 3.230000000000000e-05 0.000000000000000e+00 PASS
H3 Start Arrow z -6.462280000000000e-01 -6.462280000000000e-01 3.230000000000000e-05 0.000000000000000e+00 PASS
H3 End Arrow y -7.394130000000000e-01 -7.394130000000000e-01 3.700000000000000e-05 0.000000000000000e+00 PASS
H3 End Arrow z -7.394130000000000e-01 -7.394130000000000e-01 3.700000000000000e-05 0.000000000000000e+00 PASS
H2-4 Start Arrow x -3.776300000000000e-02 -3.776300000000000e-02 3.780000000000000e-16 6.938893903907228e-18 PASS
H2-4 Start Arrow y -3.776300000000000e-02 -3.776300000000000e-02 3.780000000000000e-16 6.938893903907228e-18 PASS
H2-4 Start Arrow z -3.776300000000000e-02 -3.776300000000000e-02 3.780000000000000e-16 6.938893903907228e-18 PASS
H2-4 End Arrow x -4.241180000000000e-01 -4.241180000000000e-01 2.120000000000000e-05 0.000000000000000e+00 PASS
H2-4 End Arrow y -4.241180000000000e-01 -4.241180000000000e-01 2.120000000000000e-05 0.000000000000000e+00 PASS
H2-4 End Arrow z -4.241180000000000e-01 -4.241180000000000e-01 2.120000000000000e-05 0.000000000000000e+00 PASS
H2-4 Restart shape 3.000000000000000e+00 3.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Compare to other inputs