This tests come from the testsuite of BigDFT (version 1.6, command make check) and is an indication of elapsed time. The purpose of this web page is to give only a comparison between computers.
Test ras-el-hanout (Intel Xeon CPU X5550 @ 2.67GHz) with mpiifort + mkl + OpenCL (ATI Radeon 6970), 2 MPI processes (25/8/2011)
DFT/C (C.out.report) 2.8e-12 < (1.1e-10) succeeded 3.14s DFT/Ca2 (Ca2.out.report) 1.0e-12 < (4.0e-10) succeeded 9.60s DFT/Davidson-SiH4 (Davidson-SiH4.out.report) 1.0e-11 < (1.1e-10) passed 6.99s DFT/GEOPT-BFGS (GEOPT-BFGS.out.report) 1.0e-11 < (1.0e-09) succeeded 76.67s DFT/GEOPT-LBFGS (GEOPT-LBFGS.out.report) 1.0e-10 < (1.0e-09) succeeded 91.52s DFT/H2-spin (H2-spin.out.report) 1.0e-11 < (1.1e-10) succeeded 6.98s DFT/H2O-CP2K (H2O-CP2K.out.report) 1.0e-10 < (1.1e-10) succeeded 2.76s DFT/H2O-slab (H2O-slab.out.report) 1.0e-11 < (1.1e-10) succeeded 5.07s DFT/Li+ (Li+.out.report) 1.0e-11 < (1.1e-10) succeeded 3.73s DFT/NH3 (NH3.geopt.mon.report) 1.1e-12 < (1.1e-10) succeeded DFT/NH3 (NH3.out.report) 1.0e-11 < (1.1e-10) succeeded 55.27s DFT/NaCl (NaCl.out.report) 1.0e-10 < (1.0e-09) passed 47.26s DFT/O2-Spin (O2-Spin.out.report) 1.0e-10 < (1.1e-10) succeeded 12.98s DFT/OCL (OCL.out.report) 1.0e-12 < (1.1e-10) succeeded 5.08s DFT/SiBulk (SiBulk.out.report) 5.7e-08 < (2.0e-07) succeeded 4.51s DFT/SiH4 (SiH4.out.report) 1.4e-10 < (2.3e-09) succeeded 20.65s DFT/TiMix (TiMix.out.report) 1.0e-10 < (1.1e-10) succeeded 8.21s H2-freq (fldiff.2.report) 1.6e-10 < (1.0e-08) succeeded H2-freq (fldiff.report) 2.3e-10 < (1.0e-08) succeeded 19.86s NEB (fldiff.report) 0.0e+00 < (5.0e-05) succeeded OpenCL (OpenCL.report) 2.0e-10 < (2.0e-10) succeeded PSolver (fldiff.report) 1.0e-08 < (2.0e-08) succeeded SPLSAD (fldiff.report) 1.0e-10 < (2.0e-08) succeeded 51.48s TDDFT (fldiff.report) 7.5e-10 < (2.0e-09) passed 43.14s XabsCheb (XabsCheb.out.report) 2.0e-12 < (1.1e-10) succeeded 3.33s XabsCheb (XabsLanc.out.report) 6.7e-12 < (1.1e-10) succeeded 3.38s XabsCheb (Xabsb2B.out.report) 4.0e-13 < (1.1e-10) succeeded 5.82s XabsCheb (Xabsdel.out.report) 0.0e+00 < (1.1e-10) succeeded 3.20s fft (fldiff.report) 2.2e-16 < (1.0e-08) succeeded tutorials/CH3- (CH3-.out.report) 2.4e-07 < (5.0e-07) passed 78.73s tutorials/CH4 (CH4.out.report) 1.0e-12 < (1.1e-10) succeeded 1.56s tutorials/H2O-slab (H2O-slab.out.report) 1.0e-11 < (1.1e-10) succeeded 5.89s xc (fldiff.report) 8.9e-06 < (9.0e-06) succeeded
Test badiane (Intel Xeon CPU X5550 @ 2.67GHz) with mpiifort + mkl + OpenCL (NVIDIA GPU Tesla C2070), 2 MPI processes (25/8/2011)
DFT/C (C.out.report) 2.9e-12 < (1.1e-10) succeeded 3.19s DFT/Ca2 (Ca2.out.report) 1.0e-12 < (4.0e-10) succeeded 10.28s DFT/Davidson-SiH4 (Davidson-SiH4.out.report) 1.0e-11 < (1.1e-10) passed 7.73s DFT/GEOPT-BFGS (GEOPT-BFGS.out.report) 1.0e-10 < (1.0e-09) succeeded 84.02s DFT/GEOPT-LBFGS (GEOPT-LBFGS.out.report) 1.0e-10 < (1.0e-09) succeeded 100.35s DFT/H2-spin (H2-spin.out.report) 1.0e-11 < (1.1e-10) succeeded 7.63s DFT/H2O-CP2K (H2O-CP2K.out.report) 1.0e-10 < (1.1e-10) succeeded 2.73s DFT/H2O-slab (H2O-slab.out.report) 1.0e-11 < (1.1e-10) succeeded 4.93s DFT/Li+ (Li+.out.report) 1.0e-11 < (1.1e-10) succeeded 4.08s DFT/NH3 (NH3.geopt.mon.report) 1.1e-12 < (1.1e-10) succeeded DFT/NH3 (NH3.out.report) 1.0e-11 < (1.1e-10) succeeded 60.80s DFT/NaCl (NaCl.out.report) 1.0e-10 < (1.0e-09) passed 52.57s DFT/O2-Spin (O2-Spin.out.report) 1.0e-10 < (1.1e-10) succeeded 13.03s DFT/OCL (OCL.out.report) 1.0e-12 < (1.1e-10) succeeded 5.10s DFT/SiBulk (SiBulk.out.report) 5.7e-08 < (2.0e-07) succeeded 4.55s DFT/SiH4 (SiH4.out.report) 2.0e-10 < (2.3e-09) succeeded 22.17s DFT/TiMix (TiMix.out.report) 1.0e-10 < (1.1e-10) succeeded 8.81s H2-freq (fldiff.2.report) 2.4e-12 < (1.0e-08) succeeded H2-freq (fldiff.report) 6.8e-11 < (1.0e-08) succeeded 21.41s NEB (fldiff.report) 0.0e+00 < (5.0e-05) succeeded OpenCL (OpenCL.report) 2.0e-10 < (2.0e-10) succeeded PSolver (fldiff.report) 1.0e-08 < (2.0e-08) succeeded SPLSAD (fldiff.report) 1.0e-10 < (2.0e-08) succeeded 54.57s TDDFT (fldiff.report) 7.5e-10 < (2.0e-09) passed 38.54s XabsCheb (XabsCheb.out.report) 2.0e-12 < (1.1e-10) succeeded 3.75s XabsCheb (XabsLanc.out.report) 6.7e-12 < (1.1e-10) succeeded 3.77s XabsCheb (Xabsb2B.out.report) 4.0e-13 < (1.1e-10) succeeded 6.60s XabsCheb (Xabsdel.out.report) 0.0e+00 < (1.1e-10) succeeded 3.62s fft (fldiff.report) 2.2e-16 < (1.0e-08) succeeded tutorials/CH3- (CH3-.out.report) 1.6e-07 < (5.0e-07) passed 82.87s tutorials/CH4 (CH4.out.report) 1.0e-12 < (1.1e-10) succeeded 1.58s tutorials/H2O-slab (H2O-slab.out.report) 1.0e-11 < (1.1e-10) succeeded 2.18s xc (fldiff.report) 8.9e-06 < (9.0e-06) succeeded
Test badiane (Intel Xeon CPU X5550 @ 2.67GHz) with mpiifort + mkl, 2 MPI processes (25/8/2011)
DFT/C (C.out.report) 1.0e-12 < (1.1e-10) succeeded 3.35s DFT/Ca2 (Ca2.out.report) 1.0e-12 < (4.0e-10) succeeded 11.66s DFT/Davidson-SiH4 (Davidson-SiH4.out.report) 1.0e-11 < (1.1e-10) passed 9.17s DFT/GEOPT-BFGS (GEOPT-BFGS.out.report) 2.0e-11 < (1.0e-09) succeeded 109.78s DFT/GEOPT-LBFGS (GEOPT-LBFGS.out.report) 1.0e-10 < (1.0e-09) succeeded 130.39s DFT/H2-spin (H2-spin.out.report) 1.0e-11 < (1.1e-10) succeeded 6.69s DFT/H2O-CP2K (H2O-CP2K.out.report) 9.6e-12 < (1.1e-10) succeeded 2.77s DFT/H2O-slab (H2O-slab.out.report) 1.0e-11 < (1.1e-10) succeeded 11.91s DFT/Li+ (Li+.out.report) 1.0e-11 < (1.1e-10) succeeded 4.42s DFT/NH3 (NH3.geopt.mon.report) 8.0e-13 < (1.1e-10) succeeded DFT/NH3 (NH3.out.report) 1.0e-11 < (1.1e-10) succeeded 47.58s DFT/NaCl (NaCl.out.report) 1.0e-10 < (1.0e-09) passed 52.91s DFT/O2-Spin (O2-Spin.out.report) 1.0e-11 < (1.1e-10) succeeded 13.97s DFT/OCL (OCL.out.report) 1.0e-12 < (1.1e-10) succeeded 5.10s DFT/SiBulk (SiBulk.out.report) 5.7e-08 < (2.0e-07) succeeded 11.20s DFT/SiH4 (SiH4.out.report) 2.0e-10 < (2.3e-09) succeeded 24.43s DFT/TiMix (TiMix.out.report) 1.0e-10 < (1.1e-10) succeeded 9.27s H2-freq (fldiff.2.report) 2.4e-12 < (1.0e-08) succeeded H2-freq (fldiff.report) 6.8e-11 < (1.0e-08) succeeded 22.44s NEB (fldiff.report) 0.0e+00 < (5.0e-05) succeeded OpenCL (OpenCL.report) 2.0e-10 < (2.0e-10) succeeded PSolver (fldiff.report) 1.0e-08 < (2.0e-08) succeeded SPLSAD (fldiff.report) 1.0e-10 < (2.0e-08) succeeded 54.39s TDDFT (fldiff.report) 7.5e-10 < (2.0e-09) passed 38.59s XabsCheb (XabsCheb.out.report) 2.0e-12 < (1.1e-10) succeeded 3.74s XabsCheb (XabsLanc.out.report) 6.7e-12 < (1.1e-10) succeeded 3.75s XabsCheb (Xabsb2B.out.report) 4.0e-13 < (1.1e-10) succeeded 6.61s XabsCheb (Xabsdel.out.report) 0.0e+00 < (1.1e-10) succeeded 3.67s fft (fldiff.report) 2.2e-16 < (1.0e-08) succeeded tutorials/CH3- (CH3-.out.report) 2.4e-07 < (5.0e-07) passed 86.86s tutorials/CH4 (CH4.out.report) 1.0e-12 < (1.1e-10) succeeded 1.72s tutorials/H2O-slab (H2O-slab.out.report) 1.0e-11 < (1.1e-10) succeeded 6.73s xc (fldiff.report) 8.9e-06 < (9.0e-06) succeeded