From 5db65e7bcd53cc496026b7cf87d58791bbaa1e6c Mon Sep 17 00:00:00 2001 From: Gengze Lin <270161683+GenZeal-Lin@users.noreply.github.com> Date: Thu, 22 Oct 2026 13:54:28 +0800 Subject: [PATCH 1/2] test: consolidate NAO GPU integration cases into 02 and 03 --- .ci/slurm/config.ini | 275 ++++++------------ .ci/slurm/runner.py | 2 +- .ci/slurm/test_runner.py | 14 +- .github/workflows/cuda.yml | 10 - .github/workflows/test.yml | 2 +- tests/02_NAO_Gamma/CASES_GPU.txt | 1 + .../scf_si2_tzdp_neq_spin2_gpu}/INPUT | 0 .../scf_si2_tzdp_neq_spin2_gpu}/KPT | 0 .../scf_si2_tzdp_neq_spin2_gpu}/STRU | 0 .../scf_si2_tzdp_neq_spin2_gpu}/result.ref | 0 tests/03_NAO_multik/CASES_GPU.txt | 1 + .../scf_bisecuo_gpu}/INPUT | 0 .../scf_bisecuo_gpu}/KPT | 0 .../scf_bisecuo_gpu}/STRU | 0 .../scf_bisecuo_gpu}/result.ref | 0 .../12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT | 26 -- .../12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/STRU | 46 --- .../001_NO_BiSeCuO_GPU/result.ref | 8 - tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT | 29 -- tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/STRU | 29 -- .../002_NO_H2O_GPU/result.ref | 5 - .../12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT | 27 -- tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/KPT | 4 - tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/STRU | 22 -- .../003_NO_H2_DZP_GPU/result.ref | 8 - .../12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/KPT | 4 - .../004_NO_H2_DZP_S2_GPU/STRU | 22 -- .../004_NO_H2_DZP_S2_GPU/result.ref | 8 - tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT | 27 -- tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/KPT | 4 - tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/STRU | 22 -- .../005_NO_H2_SZ_GPU/result.ref | 8 - .../006_NO_H2_SZ_S2_GPU/INPUT | 28 -- .../12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/KPT | 4 - .../12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/STRU | 22 -- .../006_NO_H2_SZ_S2_GPU/result.ref | 8 - tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT | 27 -- tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/KPT | 4 - tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/STRU | 21 -- .../007_NO_H_DZP_GPU/result.ref | 8 - .../008_NO_H_DZP_S2_GPU/INPUT | 31 -- .../12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/KPT | 4 - .../12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/STRU | 21 -- .../008_NO_H_DZP_S2_GPU/result.ref | 8 - .../12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT | 27 -- tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/KPT | 4 - .../12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/STRU | 21 -- .../009_NO_Si2_DZP_GPU/result.ref | 8 - .../010_NO_Si2_DZP_NEQ_GPU/INPUT | 27 -- .../010_NO_Si2_DZP_NEQ_GPU/KPT | 4 - .../010_NO_Si2_DZP_NEQ_GPU/STRU | 21 -- .../010_NO_Si2_DZP_NEQ_GPU/result.ref | 8 - .../011_NO_Si2_DZP_NEQ_S2_GPU/INPUT | 28 -- .../011_NO_Si2_DZP_NEQ_S2_GPU/KPT | 4 - .../011_NO_Si2_DZP_NEQ_S2_GPU/STRU | 21 -- .../011_NO_Si2_DZP_NEQ_S2_GPU/result.ref | 8 - .../012_NO_Si2_DZP_S2_GPU/INPUT | 28 -- .../012_NO_Si2_DZP_S2_GPU/KPT | 4 - .../012_NO_Si2_DZP_S2_GPU/STRU | 21 -- .../012_NO_Si2_DZP_S2_GPU/result.ref | 8 - .../013_NO_Si2_TZDP_GPU/INPUT | 27 -- .../12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/KPT | 4 - .../12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/STRU | 21 -- .../013_NO_Si2_TZDP_GPU/result.ref | 8 - .../014_NO_Si2_TZDP_NEQ_GPU/INPUT | 27 -- .../014_NO_Si2_TZDP_NEQ_GPU/KPT | 4 - .../014_NO_Si2_TZDP_NEQ_GPU/STRU | 21 -- .../014_NO_Si2_TZDP_NEQ_GPU/result.ref | 8 - .../015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT | 28 -- .../015_NO_Si2_TZDP_NEQ_S2_GPU/KPT | 4 - .../016_NO_Si2_TZDP_S2_GPU/INPUT | 28 -- .../016_NO_Si2_TZDP_S2_GPU/KPT | 4 - .../016_NO_Si2_TZDP_S2_GPU/STRU | 21 -- .../016_NO_Si2_TZDP_S2_GPU/result.ref | 8 - tests/12_NAO_Gamma_GPU/CASES_GPU.txt | 16 - tests/12_NAO_Gamma_GPU/CMakeLists.txt | 16 - .../001_NO_KP_BiSeCuO_GPU/KPT | 4 - .../002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT | 28 -- .../002_NO_KP_Si2_DZP_NEQ_S2_GPU/KPT | 4 - .../002_NO_KP_Si2_DZP_NEQ_S2_GPU/STRU | 21 -- .../002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref | 8 - .../003_NO_KP_Si2_TZDP_S2_GPU/INPUT | 28 -- .../003_NO_KP_Si2_TZDP_S2_GPU/KPT | 4 - .../003_NO_KP_Si2_TZDP_S2_GPU/STRU | 21 -- .../003_NO_KP_Si2_TZDP_S2_GPU/result.ref | 8 - tests/13_NAO_multik_GPU/CASES_GPU.txt | 3 - tests/13_NAO_multik_GPU/CMakeLists.txt | 16 - tests/README.md | 2 - 88 files changed, 106 insertions(+), 1318 deletions(-) rename tests/{12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU => 02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu}/INPUT (100%) rename tests/{12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU => 02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu}/KPT (100%) rename tests/{12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU => 02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu}/STRU (100%) rename tests/{12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU => 02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu}/result.ref (100%) rename tests/{13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU => 03_NAO_multik/scf_bisecuo_gpu}/INPUT (100%) rename tests/{12_NAO_Gamma_GPU/002_NO_H2O_GPU => 03_NAO_multik/scf_bisecuo_gpu}/KPT (100%) rename tests/{13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU => 03_NAO_multik/scf_bisecuo_gpu}/STRU (100%) rename tests/{13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU => 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100644 tests/13_NAO_multik_GPU/CMakeLists.txt diff --git a/.ci/slurm/config.ini b/.ci/slurm/config.ini index 4c265dcc20d..fa2428877e1 100644 --- a/.ci/slurm/config.ini +++ b/.ci/slurm/config.ini @@ -99,619 +99,534 @@ name = scf_out_wf_norm resource = gpu2 runner = autotest [case.008] -suite = 12_NAO_Gamma_GPU -name = 001_NO_BiSeCuO_GPU +suite = 02_NAO_Gamma +name = scf_si2_tzdp_neq_spin2_gpu resource = gpu2 runner = autotest [case.009] -suite = 12_NAO_Gamma_GPU -name = 002_NO_H2O_GPU -resource = gpu2 -runner = autotest -[case.010] -suite = 12_NAO_Gamma_GPU -name = 003_NO_H2_DZP_GPU -resource = gpu2 -runner = autotest -[case.011] -suite = 12_NAO_Gamma_GPU -name = 004_NO_H2_DZP_S2_GPU -resource = gpu2 -runner = autotest -[case.012] -suite = 12_NAO_Gamma_GPU -name = 005_NO_H2_SZ_GPU -resource = gpu2 -runner = autotest -[case.013] -suite = 12_NAO_Gamma_GPU -name = 006_NO_H2_SZ_S2_GPU -resource = gpu2 -runner = autotest -[case.014] -suite = 12_NAO_Gamma_GPU -name = 007_NO_H_DZP_GPU -resource = gpu2 -runner = autotest -[case.015] -suite = 12_NAO_Gamma_GPU -name = 008_NO_H_DZP_S2_GPU -resource = gpu2 -runner = autotest -[case.016] -suite = 12_NAO_Gamma_GPU -name = 009_NO_Si2_DZP_GPU -resource = gpu2 -runner = autotest -[case.017] -suite = 12_NAO_Gamma_GPU -name = 010_NO_Si2_DZP_NEQ_GPU -resource = gpu2 -runner = autotest -[case.018] -suite = 12_NAO_Gamma_GPU -name = 011_NO_Si2_DZP_NEQ_S2_GPU -resource = gpu2 -runner = autotest -[case.019] -suite = 12_NAO_Gamma_GPU -name = 012_NO_Si2_DZP_S2_GPU -resource = gpu2 -runner = autotest -[case.020] -suite = 12_NAO_Gamma_GPU -name = 013_NO_Si2_TZDP_GPU -resource = gpu2 -runner = autotest -[case.021] -suite = 12_NAO_Gamma_GPU -name = 014_NO_Si2_TZDP_NEQ_GPU -resource = gpu2 -runner = autotest -[case.022] -suite = 12_NAO_Gamma_GPU -name = 015_NO_Si2_TZDP_NEQ_S2_GPU -resource = gpu2 -runner = autotest -[case.023] -suite = 12_NAO_Gamma_GPU -name = 016_NO_Si2_TZDP_S2_GPU -resource = gpu2 -runner = autotest -[case.024] -suite = 13_NAO_multik_GPU -name = 001_NO_KP_BiSeCuO_GPU +suite = 03_NAO_multik +name = scf_bisecuo_gpu resource = gpu4 runner = autotest -[case.025] -suite = 13_NAO_multik_GPU -name = 002_NO_KP_Si2_DZP_NEQ_S2_GPU -resource = gpu2 -runner = autotest -[case.026] -suite = 13_NAO_multik_GPU -name = 003_NO_KP_Si2_TZDP_S2_GPU -resource = gpu2 -runner = autotest -[case.027] +[case.010] suite = 05_rtTDDFT name = 01_NO_KP_ocp_TDDFT resource = gpu2 runner = autotest_gpu -[case.028] +[case.011] suite = 05_rtTDDFT name = 02_NO_CH_OW_TDDFT resource = gpu2 runner = autotest_gpu -[case.029] +[case.012] suite = 05_rtTDDFT name = 03_NO_CO_TDDFT resource = gpu2 runner = autotest_gpu -[case.030] +[case.013] suite = 05_rtTDDFT name = 04_NO_CO_ocp_TDDFT resource = gpu2 runner = autotest_gpu -[case.031] +[case.014] suite = 05_rtTDDFT name = 05_NO_cur_TDDFT resource = gpu2 runner = autotest_gpu -[case.032] +[case.015] suite = 05_rtTDDFT name = 06_NO_dir_TDDFT resource = gpu2 runner = autotest_gpu -[case.033] +[case.016] suite = 05_rtTDDFT name = 07_NO_EDM_TDDFT resource = gpu2 runner = autotest_gpu -[case.034] +[case.017] suite = 05_rtTDDFT name = 09_NO_HEAV_TDDFT resource = gpu2 runner = autotest_gpu -[case.035] +[case.018] suite = 05_rtTDDFT name = 10_NO_HHG_TDDFT resource = gpu2 runner = autotest_gpu -[case.036] +[case.019] suite = 05_rtTDDFT name = 11_NO_O3_TDDFT resource = gpu2 runner = autotest_gpu -[case.037] +[case.020] suite = 05_rtTDDFT name = 12_NO_re_TDDFT resource = gpu4 runner = autotest_gpu -[case.038] +[case.021] suite = 05_rtTDDFT name = 14_NO_TRAP_TDDFT resource = gpu2 runner = autotest_gpu -[case.039] +[case.022] suite = 05_rtTDDFT name = 15_NO_TRI_TDDFT resource = gpu2 runner = autotest_gpu -[case.040] +[case.023] suite = 05_rtTDDFT name = 16_NO_vel_TDDFT resource = gpu2 runner = autotest_gpu -[case.041] +[case.024] suite = 05_rtTDDFT name = 17_NO_vel_TDDFT resource = gpu2 runner = autotest_gpu -[case.042] +[case.025] suite = 05_rtTDDFT name = 18_NO_hyb_TDDFT resource = gpu2 runner = autotest_gpu -[case.043] +[case.026] suite = 16_SDFT_GPU name = 001_PW_KG_100_GPU resource = gpu2 runner = autotest -[case.044] +[case.027] suite = 16_SDFT_GPU name = 002_PW_SKG_MALL_GPU resource = gpu2 runner = autotest -[case.045] +[case.028] suite = 16_SDFT_GPU name = 003_PW_MD_SDFT_ALL_GPU resource = gpu2 runner = autotest -[case.046] +[case.029] suite = 16_SDFT_GPU name = 004_PW_SDFT_ALL_GPU resource = gpu2 runner = autotest -[case.047] +[case.030] suite = 16_SDFT_GPU name = 005_PW_SDFT_MALL_BPCG_GPU resource = gpu2 runner = autotest -[case.048] +[case.031] suite = 16_SDFT_GPU name = 006_PW_SDFT_MALL_GPU resource = gpu2 runner = autotest -[case.049] +[case.032] suite = 05_rtTDDFT name = 00_NO_Si48_CUSOLVERMP_TDDFT_GPU resource = gpu4x2 runner = cusolvermp -[case.050] +[case.033] suite = 01_PW name = nscf_out_pot resource = pw_gpu1 runner = autotest_gpu -[case.051] +[case.034] suite = 01_PW name = scf_out_elf resource = pw_gpu1 runner = autotest_gpu -[case.052] +[case.035] suite = 01_PW name = 001_PW_UPF100_Al resource = pw_gpu1 runner = autotest_gpu -[case.053] +[case.036] suite = 01_PW name = 002_PW_UPF100_RAPPE_Fe resource = pw_gpu1 runner = autotest_gpu -[case.054] +[case.037] suite = 01_PW name = 003_PW_UPF100_USPP_Fe resource = pw_gpu1 runner = autotest_gpu -[case.055] +[case.038] suite = 01_PW name = 004_PW_UPF201_Si resource = pw_gpu1 runner = autotest_gpu -[case.056] +[case.039] suite = 01_PW name = 005_PW_UPF201_UPF100 resource = pw_gpu1 runner = autotest_gpu -[case.057] +[case.040] suite = 01_PW name = 006_PW_UPF201_Eu resource = pw_gpu1 runner = autotest_gpu -[case.058] +[case.041] suite = 01_PW name = 008_PW_UPF201_USPP_NaCl resource = pw_gpu1 runner = autotest_gpu -[case.059] +[case.042] suite = 01_PW name = 009_PW_UPF201_USPP resource = pw_gpu1 runner = autotest_gpu -[case.060] +[case.043] suite = 01_PW name = 010_PW_0TYPE resource = pw_gpu1 runner = autotest_gpu -[case.061] +[case.044] suite = 01_PW name = 011_PW_0ATOM resource = pw_gpu1 runner = autotest_gpu -[case.062] +[case.045] suite = 01_PW name = 012_PW_DJ resource = pw_gpu1 runner = autotest_gpu -[case.063] +[case.046] suite = 01_PW name = 013_PW_ONCV_LDA resource = pw_gpu1 runner = autotest_gpu -[case.064] +[case.047] suite = 01_PW name = 014_PW_UPF201_BLPS resource = pw_gpu1 runner = autotest_gpu -[case.065] +[case.048] suite = 01_PW name = 015_PW_GTH resource = pw_gpu1 runner = autotest_gpu -[case.066] +[case.049] suite = 01_PW name = 020_PW_kspace resource = pw_gpu1 runner = autotest_gpu -[case.067] +[case.050] suite = 01_PW name = scf_Al100_kspace3 resource = pw_gpu1 runner = autotest_gpu -[case.068] +[case.051] suite = 01_PW name = 022_PW_CG resource = pw_gpu1 runner = autotest_gpu -[case.069] +[case.052] suite = 01_PW name = 023_PW_DA resource = pw_gpu1 runner = autotest_gpu -[case.070] +[case.053] suite = 01_PW name = 024_PW_DS resource = pw_gpu1 runner = autotest_gpu -[case.071] +[case.054] suite = 01_PW name = 025_PW_DS_sca resource = pw_gpu1 runner = autotest_gpu -[case.072] +[case.055] suite = 01_PW name = 027_PW_PINT_RKS resource = pw_gpu1 runner = autotest_gpu -[case.073] +[case.056] suite = 01_PW name = 028_PW_PINT_UKS resource = pw_gpu1 runner = autotest_gpu -[case.074] +[case.057] suite = 01_PW name = 029_PW_15_CF_CS_S1_smallg resource = pw_gpu1 runner = autotest_gpu -[case.075] +[case.058] suite = 01_PW name = 030_PW_15_CF_CS_S2_smallg resource = pw_gpu1 runner = autotest_gpu -[case.076] +[case.059] suite = 01_PW name = 032_PW_15_CF_CS_bspline resource = pw_gpu1 runner = autotest_gpu -[case.077] +[case.060] suite = 01_PW name = scf_spin4 resource = pw_gpu1 runner = autotest_gpu -[case.078] +[case.061] suite = 01_PW name = 036_PW_AF resource = pw_gpu1 runner = autotest_gpu -[case.079] +[case.062] suite = 01_PW name = scf_brav_fcc_smear_ga resource = pw_gpu1 runner = autotest_gpu -[case.080] +[case.063] suite = 01_PW name = scf_brav_trig_smear_fx resource = pw_gpu1 runner = autotest_gpu -[case.081] +[case.064] suite = 01_PW name = scf_brav_hex_smear_mp resource = pw_gpu1 runner = autotest_gpu -[case.082] +[case.065] suite = 01_PW name = scf_brav_bco_smear_mv resource = pw_gpu1 runner = autotest_gpu -[case.083] +[case.066] suite = 01_PW name = 045_PW_BD_chgmix resource = pw_gpu1 runner = autotest_gpu -[case.084] +[case.067] suite = 01_PW name = 046_PW_KK_chgmix resource = pw_gpu1 runner = autotest_gpu -[case.085] +[case.068] suite = 01_PW name = 047_PW_PK_chgmix resource = pw_gpu1 runner = autotest_gpu -[case.086] +[case.069] suite = 01_PW name = 048_PW_PL_chgmix resource = pw_gpu1 runner = autotest_gpu -[case.087] +[case.070] suite = 01_PW name = 049_PW_PU_chgmix resource = pw_gpu1 runner = autotest_gpu -[case.088] +[case.071] suite = 01_PW name = 050_PW_CHG_mismatch resource = pw_gpu1 runner = autotest_gpu -[case.089] +[case.072] suite = 01_PW name = 051_PW_OBOD_MemSaver resource = pw_gpu1 runner = autotest_gpu -[case.090] +[case.073] suite = 01_PW name = scf_out_band_dos_wf resource = pw_gpu1 runner = autotest_gpu -[case.091] +[case.074] suite = 01_PW name = 056_PW_IW resource = pw_gpu1 runner = autotest_gpu -[case.092] +[case.075] suite = 01_PW name = 058_PW_RE_MB resource = pw_gpu1 runner = autotest_gpu -[case.093] +[case.076] suite = 01_PW name = 059_PW_RE_MB_traj resource = pw_gpu1 runner = autotest_gpu -[case.094] +[case.077] suite = 01_PW name = 060_PW_RE_MG resource = pw_gpu1 runner = autotest_gpu -[case.095] +[case.078] suite = 01_PW name = relax_cell_fix_abc resource = pw_gpu1 runner = autotest_gpu -[case.096] +[case.079] suite = 01_PW name = 073_PW_SY resource = pw_gpu1 runner = autotest_gpu -[case.097] +[case.080] suite = 01_PW name = 074_PW_SY_LiRH resource = pw_gpu1 runner = autotest_gpu -[case.098] +[case.081] suite = 01_PW name = scf_in_chgdat resource = pw_gpu1 runner = autotest_gpu -[case.099] +[case.082] suite = 01_PW name = 076_PW_elec_add resource = pw_gpu1 runner = autotest_gpu -[case.100] +[case.083] suite = 01_PW name = 077_PW_elec_minus resource = pw_gpu1 runner = autotest_gpu -[case.101] +[case.084] suite = 01_PW name = 078_PW_S2_elec_add resource = pw_gpu1 runner = autotest_gpu -[case.102] +[case.085] suite = 01_PW name = 079_PW_S2_elec_minus resource = pw_gpu1 runner = autotest_gpu -[case.103] +[case.086] suite = 01_PW name = 080_PW_dipole resource = pw_gpu1 runner = autotest_gpu -[case.104] +[case.087] suite = 01_PW name = 081_PW_efield resource = pw_gpu1 runner = autotest_gpu -[case.105] +[case.088] suite = 01_PW name = 082_PW_gatefield resource = pw_gpu1 runner = autotest_gpu -[case.106] +[case.089] suite = 01_PW name = scf_sol_H2 resource = pw_gpu1 runner = autotest_gpu -[case.107] +[case.090] suite = 01_PW name = scf_sol_H2O resource = pw_gpu1 runner = autotest_gpu -[case.108] +[case.091] suite = 01_PW name = 085_PW_get_pchg resource = pw_gpu1 runner = autotest_gpu -[case.109] +[case.092] suite = 01_PW name = 091_PW_VWR resource = pw_gpu1 runner = autotest_gpu -[case.110] +[case.093] suite = 01_PW name = 092_PW_CR_VDW3 resource = pw_gpu1 runner = autotest_gpu -[case.111] +[case.094] suite = 01_PW name = 099_PW_15_SO_avg resource = pw_gpu1 runner = autotest_gpu -[case.112] +[case.095] suite = 01_PW name = 102_PW_MD_1O resource = pw_gpu1 runner = autotest_gpu -[case.113] +[case.096] suite = 01_PW name = 103_PW_MD_2O resource = pw_gpu1 runner = autotest_gpu -[case.114] +[case.097] suite = 01_PW name = scf_half resource = pw_gpu1 runner = autotest_gpu -[case.115] +[case.098] suite = 01_PW name = 210_PW_kspace_shift resource = pw_gpu1 runner = autotest_gpu -[case.116] +[case.099] suite = 07_OFDFT name = 31_OF_KE_WT_GPU resource = pw_gpu1 runner = autotest -[case.117] +[case.100] suite = 01_PW name = 090_PW_out_pchg_wfc_spinor resource = pw_gpu1 diff --git a/.ci/slurm/runner.py b/.ci/slurm/runner.py index 8a3b29582af..191863a2485 100644 --- a/.ci/slurm/runner.py +++ b/.ci/slurm/runner.py @@ -759,7 +759,7 @@ def _rotate_cache_refs(cache: Path, bucket: str, source_sha: str) -> None: month = today.strftime("%Y-%m") if bucket == "daily": iso = today.isocalendar() - week = "{}-W{:02d}".format(iso.year, iso.week) + week = "{}-W{:02d}".format(iso[0], iso[1]) days[today.isoformat()] = source_sha weeks.setdefault((month, week), source_sha) months.setdefault(month, source_sha) diff --git a/.ci/slurm/test_runner.py b/.ci/slurm/test_runner.py index 56246dbd113..3979ccd515f 100644 --- a/.ci/slurm/test_runner.py +++ b/.ci/slurm/test_runner.py @@ -42,20 +42,20 @@ def valid_result(): class ConfigTests(unittest.TestCase): def test_current_matrix_is_loaded_from_ini(self): config = runner.load_config() - self.assertEqual(len(config.cases), 117) + self.assertEqual(len(config.cases), 100) self.assertEqual(list(config.resources), ["gpu1", "gpu2", "gpu4", "gpu4x2", "pw_gpu1"]) self.assertEqual(config.resources["gpu4"].label, "4 GPUs") self.assertEqual(config.resources["gpu4x2"].label, "2 nodes / 8 GPUs") resources = {(case.suite, case.name): case.resource for case in config.cases} self.assertEqual(resources[("11_PW_GPU", "scf_cg")], "gpu4") - self.assertEqual(resources[("13_NAO_multik_GPU", "001_NO_KP_BiSeCuO_GPU")], "gpu4") + self.assertEqual(resources[("03_NAO_multik", "scf_bisecuo_gpu")], "gpu4") self.assertEqual(resources[("05_rtTDDFT", "12_NO_re_TDDFT")], "gpu4") self.assertEqual(resources[("05_rtTDDFT", "00_NO_Si48_CUSOLVERMP_TDDFT_GPU")], "gpu4x2") self.assertEqual( {identity for identity, resource in resources.items() if resource == "gpu4"}, { ("11_PW_GPU", "scf_cg"), - ("13_NAO_multik_GPU", "001_NO_KP_BiSeCuO_GPU"), + ("03_NAO_multik", "scf_bisecuo_gpu"), ("05_rtTDDFT", "12_NO_re_TDDFT"), }, ) @@ -815,7 +815,7 @@ def test_local_result_summary_is_concise_and_points_to_artifacts(self): runner._print_result(result, root, "/remote/archives/manual/1-1.tar.gz") text = output.getvalue() self.assertIn("GPU validation: PASS", text) - self.assertIn("117 passed, 0 failed, 0 infrastructure", text) + self.assertIn("100 passed, 0 failed, 0 infrastructure", text) self.assertIn("Compile PASS", text) self.assertIn("tests/01_PW PASS", text) self.assertRegex(text, r"tests/05_rtTDDFT\s+PASS") @@ -849,11 +849,11 @@ def test_report_publishes_dynamic_components(self): def test_folder_components_aggregate_case_failures(self): result = valid_result() - failed = next(row for row in result["cases"] if row["case_id"].startswith("12_NAO_Gamma_GPU/")) + failed = next(row for row in result["cases"] if row["case_id"].startswith("02_NAO_Gamma/")) failed["state"] = "FAIL" components = {item["name"]: item for item in runner._folder_components(result)} - self.assertEqual(components["12_NAO_Gamma_GPU"]["state"], "FAIL") - self.assertEqual(components["13_NAO_multik_GPU"]["state"], "PASS") + self.assertEqual(components["02_NAO_Gamma"]["state"], "FAIL") + self.assertEqual(components["03_NAO_multik"]["state"], "PASS") def test_report_rejects_untrusted_counts(self): invalid = ( diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml index 68f6e2347fd..4419455821f 100644 --- a/.github/workflows/cuda.yml +++ b/.github/workflows/cuda.yml @@ -112,16 +112,6 @@ jobs: cd tests/11_PW_GPU bash ../integrate/Autotest.sh -n 2 -j "$GPU_TEST_JOBS" -f CASES_GPU.txt - - name: Test 12_NAO_Gamma_GPU - run: | - cd tests/12_NAO_Gamma_GPU - bash ../integrate/Autotest.sh -n 2 -j "$GPU_TEST_JOBS" -f CASES_GPU.txt - - - name: Test 13_NAO_multik_GPU - run: | - cd tests/13_NAO_multik_GPU - bash ../integrate/Autotest.sh -n 2 -j "$GPU_TEST_JOBS" -f CASES_GPU.txt - - name: Test 02_NAO_Gamma on GPU run: | cd tests/02_NAO_Gamma diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 2ae1826cb7a..f01a1f19a60 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -358,4 +358,4 @@ jobs: GTEST_COLOR: 'yes' OMP_NUM_THREADS: '2' run: | - ctest --test-dir build -V --timeout 1700 -E 'integrated_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_RI|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|16_SDFT_GPU|17_DS_DFTU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_ESTATE|MODULE_CHARGE|MODULE_RI|MODULE_HAMILT|MODULE_PW|MODULE_LCAO|MODULE_AO|MODULE_NAO|MODULE_RELAX|MODULE_LR' + ctest --test-dir build -V --timeout 1700 -E 'integrated_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_RI|09_DeePKS|10_others|11_PW_GPU|16_SDFT_GPU|17_DS_DFTU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_ESTATE|MODULE_CHARGE|MODULE_RI|MODULE_HAMILT|MODULE_PW|MODULE_LCAO|MODULE_AO|MODULE_NAO|MODULE_RELAX|MODULE_LR' diff --git a/tests/02_NAO_Gamma/CASES_GPU.txt b/tests/02_NAO_Gamma/CASES_GPU.txt index 40111029340..eaabc464997 100644 --- a/tests/02_NAO_Gamma/CASES_GPU.txt +++ b/tests/02_NAO_Gamma/CASES_GPU.txt @@ -37,3 +37,4 @@ scf_u_spin2 #scf_u_yukawa scf_upf100 test.sum +scf_si2_tzdp_neq_spin2_gpu diff --git a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT b/tests/02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu/INPUT similarity index 100% rename from tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/INPUT rename to tests/02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu/INPUT diff --git a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/KPT b/tests/02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu/KPT similarity index 100% rename from tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/KPT rename to tests/02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu/KPT diff --git a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/STRU b/tests/02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu/STRU similarity index 100% rename from tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/STRU rename to tests/02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu/STRU diff --git a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref b/tests/02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu/result.ref similarity index 100% rename from tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref rename to tests/02_NAO_Gamma/scf_si2_tzdp_neq_spin2_gpu/result.ref diff --git a/tests/03_NAO_multik/CASES_GPU.txt b/tests/03_NAO_multik/CASES_GPU.txt index ef50c4fff3e..9af18cd71e9 100644 --- a/tests/03_NAO_multik/CASES_GPU.txt +++ b/tests/03_NAO_multik/CASES_GPU.txt @@ -66,3 +66,4 @@ get_wf0 get_pchg get_pchg_k get_s +scf_bisecuo_gpu diff --git a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT b/tests/03_NAO_multik/scf_bisecuo_gpu/INPUT similarity index 100% rename from tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/INPUT rename to tests/03_NAO_multik/scf_bisecuo_gpu/INPUT diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/KPT b/tests/03_NAO_multik/scf_bisecuo_gpu/KPT similarity index 100% rename from tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/KPT rename to tests/03_NAO_multik/scf_bisecuo_gpu/KPT diff --git a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/STRU b/tests/03_NAO_multik/scf_bisecuo_gpu/STRU similarity index 100% rename from tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/STRU rename to tests/03_NAO_multik/scf_bisecuo_gpu/STRU diff --git a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref b/tests/03_NAO_multik/scf_bisecuo_gpu/result.ref similarity index 100% rename from tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref rename to tests/03_NAO_multik/scf_bisecuo_gpu/result.ref diff --git a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT deleted file mode 100644 index 6b0421dc847..00000000000 --- a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/INPUT +++ /dev/null @@ -1,26 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 30 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -ks_solver cusolver -device gpu -gamma_only 1 diff --git a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/STRU b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/STRU deleted file mode 100644 index 887488f16ef..00000000000 --- a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/STRU +++ /dev/null @@ -1,46 +0,0 @@ -ATOMIC_SPECIES -Bi 83.000 ../../PP_ORB/Bi_ONCV_PBE-1.0.upf -Se 34.000 ../../PP_ORB/Se_ONCV_PBE-1.0.upf -Cu 29.000 ../../PP_ORB/Cu_ONCV_PBE-1.0.upf -O 8.000 ../../PP_ORB/O_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Bi_gga_9au_100Ry_2s2p2d.orb -../../PP_ORB/Se_gga_8au_100Ry_2s2p1d.orb -../../PP_ORB/Cu_gga_9au_100Ry_4s2p2d1f.orb -../../PP_ORB/O_gga_7au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889716 - -LATTICE_VECTORS - 3.92604 0.00000 0.00000 - 0.00000 3.92604 0.00000 - 0.00000 0.00000 8.95669 - -ATOMIC_POSITIONS -Direct - -Bi -0.0 -2 - 0.2500000 0.2500000 0.1415833 1 1 1 - 0.7500000 0.7500000 0.8584167 1 1 1 - -Se -0.0 -2 - 0.2500000 0.2500000 0.6754258 1 1 1 - 0.7500000 0.7500000 0.3245741 1 1 1 - -Cu -0.0 -2 - 0.2500000 0.7500000 0.5000000 1 1 1 - 0.7500000 0.2500000 0.5000000 1 1 1 - -O -0.0 -2 - 0.2500000 0.7500000 0.0000000 1 1 1 - 0.7500000 0.2500000 0.0000000 1 1 1 diff --git a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref deleted file mode 100644 index 73b1b17d418..00000000000 --- a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -15010.5139982232300000 -etotperatomref -1876.3142497779 -totalforceref 7.876160 -totalstressref 687.989082 -pointgroupref C_2h -spacegroupref D_4h -nksibzref 1 -totaltimeref 9.49 diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT deleted file mode 100644 index bff30283307..00000000000 --- a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/INPUT +++ /dev/null @@ -1,29 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf -nbands 6 -symmetry 0 - -#Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 50 - -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gaussian -smearing_sigma 0.02 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 - -#Parameters (6.Deepks) -cal_force 1 -cal_stress 1 -ks_solver cusolver -device gpu -gamma_only 1 diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/STRU b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/STRU deleted file mode 100644 index ef3d1a974bf..00000000000 --- a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/STRU +++ /dev/null @@ -1,29 +0,0 @@ -ATOMIC_SPECIES -H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf -O 15.9994 ../../PP_ORB/O_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/H_gga_8au_100Ry_2s1p.orb -../../PP_ORB/O_gga_7au_100Ry_2s2p1d.orb - - -LATTICE_CONSTANT -1 - -LATTICE_VECTORS -14 0 0 -0 14 0 -0 0 14 - -ATOMIC_POSITIONS -Cartesian - -H -0 -2 --12.046787058887078 18.76558614676448 8.395247471328744 1 1 1 --14.228868795885418 20.61549300274637 7.611989524516571 1 1 1 -O -0 -1 --13.486789117423204 19.684192208418636 8.958321352749174 1 1 1 diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref deleted file mode 100644 index a930a1aa320..00000000000 --- a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref +++ /dev/null @@ -1,5 +0,0 @@ -etotref -466.4707304668941000 -etotperatomref -155.4902434890 -totalforceref 6.416124 -totalstressref 14.717452 -totaltimeref 8.75 diff --git a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT deleted file mode 100644 index 2caa6ed191a..00000000000 --- a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu diff --git a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/KPT b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/STRU b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/STRU deleted file mode 100644 index 74a1931d0cc..00000000000 --- a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/H_gga_8au_100Ry_2s1p.orb - -LATTICE_CONSTANT -1.8897270 - -LATTICE_VECTORS - 5.0000000 0.0000000 0.0000000 - 0.0000000 5.0000000 0.0000000 - 0.0000000 0.0000000 5.0000000 - -ATOMIC_POSITIONS -Direct - -H -0.0 -2 - 0 0 0 1 1 1 - 0.74 0 0 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref deleted file mode 100644 index b407e838be2..00000000000 --- a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -29.8971790898396700 -etotperatomref -14.9485894887 -totalforceref 8.433242 -totalstressref 94.560210 -pointgroupref C_4v -spacegroupref D_4h -nksibzref 1 -totaltimeref 2.74 diff --git a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/KPT b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/STRU b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/STRU deleted file mode 100644 index 74a1931d0cc..00000000000 --- a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/H_gga_8au_100Ry_2s1p.orb - -LATTICE_CONSTANT -1.8897270 - -LATTICE_VECTORS - 5.0000000 0.0000000 0.0000000 - 0.0000000 5.0000000 0.0000000 - 0.0000000 0.0000000 5.0000000 - -ATOMIC_POSITIONS -Direct - -H -0.0 -2 - 0 0 0 1 1 1 - 0.74 0 0 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/result.ref deleted file mode 100644 index 0eec60da0a3..00000000000 --- a/tests/12_NAO_Gamma_GPU/004_NO_H2_DZP_S2_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -29.8972879599141912 -etotperatomref -14.9486439800 -totalforceref 8.429740 -totalstressref 94.665688 -pointgroupref C_4v -spacegroupref D_4h -nksibzref 1 -totaltimeref 4.60 diff --git a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT deleted file mode 100644 index ff904685282..00000000000 --- a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu diff --git a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/KPT b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/STRU b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/STRU deleted file mode 100644 index 74914ffebcf..00000000000 --- a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/H_gga_8au_100Ry_1s.orb - -LATTICE_CONSTANT -1.8897270 - -LATTICE_VECTORS - 5.0000000 0.0000000 0.0000000 - 0.0000000 5.0000000 0.0000000 - 0.0000000 0.0000000 5.0000000 - -ATOMIC_POSITIONS -Direct - -H -0.0 -2 - 0 0 0 1 1 1 - 0.74 0 0 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref deleted file mode 100644 index 507da37e66c..00000000000 --- a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -29.7733316980846800 -etotperatomref -14.8866659315 -totalforceref 9.449556 -totalstressref 103.659281 -pointgroupref C_4v -spacegroupref D_4h -nksibzref 1 -totaltimeref 1.74 diff --git a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT deleted file mode 100644 index 0ad826593a5..00000000000 --- a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/KPT b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/STRU b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/STRU deleted file mode 100644 index 74914ffebcf..00000000000 --- a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/STRU +++ /dev/null @@ -1,22 +0,0 @@ -ATOMIC_SPECIES -H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/H_gga_8au_100Ry_1s.orb - -LATTICE_CONSTANT -1.8897270 - -LATTICE_VECTORS - 5.0000000 0.0000000 0.0000000 - 0.0000000 5.0000000 0.0000000 - 0.0000000 0.0000000 5.0000000 - -ATOMIC_POSITIONS -Direct - -H -0.0 -2 - 0 0 0 1 1 1 - 0.74 0 0 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref deleted file mode 100644 index e1445c8c195..00000000000 --- a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -29.7733485028158000 -etotperatomref -14.8866743338 -totalforceref 9.449540 -totalstressref 103.663285 -pointgroupref C_4v -spacegroupref D_4h -nksibzref 1 -totaltimeref 2.93 diff --git a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT deleted file mode 100644 index faa58e5ebb4..00000000000 --- a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu diff --git a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/KPT b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/STRU b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/STRU deleted file mode 100644 index 735c1ead523..00000000000 --- a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/H_gga_8au_100Ry_2s1p.orb - -LATTICE_CONSTANT -1.8897270 - -LATTICE_VECTORS - 5.0000000 0.0000000 0.0000000 - 0.0000000 5.0000000 0.0000000 - 0.0000000 0.0000000 5.0000000 - -ATOMIC_POSITIONS -Direct - -H -0.0 -1 - 0 0 0 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/result.ref deleted file mode 100644 index 423c266f4ec..00000000000 --- a/tests/12_NAO_Gamma_GPU/007_NO_H_DZP_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -12.5682523517564988 -etotperatomref -12.5682523518 -totalforceref 0.000000 -totalstressref 12.070221 -pointgroupref O_h -spacegroupref O_h -nksibzref 1 -totaltimeref 2.30 diff --git a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT deleted file mode 100644 index e4977100ef4..00000000000 --- a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/INPUT +++ /dev/null @@ -1,31 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 100 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.4 -mixing_beta_mag 0.4 -mixing_gg0 0.0 -mixing_gg0_mag 0.0 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/KPT b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/STRU b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/STRU deleted file mode 100644 index de4fa11f4c4..00000000000 --- a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/H_gga_8au_100Ry_2s1p.orb - -LATTICE_CONSTANT -1.8897270 - -LATTICE_VECTORS - 5.0000000 0.0000000 0.0000000 - 0.0000000 5.0000000 0.0000000 - 0.0000000 0.0000000 5.0000000 - -ATOMIC_POSITIONS -Direct - -H -1 -1 - 0 0 0 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/result.ref deleted file mode 100644 index 18013a7a7f2..00000000000 --- a/tests/12_NAO_Gamma_GPU/008_NO_H_DZP_S2_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -13.6633692527736095 -etotperatomref -13.6633692528 -totalforceref 0.000000 -totalstressref 9.320412 -pointgroupref O_h -spacegroupref O_h -nksibzref 1 -totaltimeref 1.59 diff --git a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT deleted file mode 100644 index ff904685282..00000000000 --- a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu diff --git a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/KPT b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/STRU b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/STRU deleted file mode 100644 index 1008462e065..00000000000 --- a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -0.0 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref deleted file mode 100644 index 275e7e1ff6e..00000000000 --- a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -196.6221749980202000 -etotperatomref -98.3110874990 -totalforceref 0.000000 -totalstressref 1380.541062 -pointgroupref T_d -spacegroupref O_h -nksibzref 1 -totaltimeref 2.56 diff --git a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT deleted file mode 100644 index ff904685282..00000000000 --- a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu diff --git a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/KPT b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/STRU b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/STRU deleted file mode 100644 index 49f0e8f1a81..00000000000 --- a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.2 0.2 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.8 0.8 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -0.0 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref deleted file mode 100644 index 7972f700152..00000000000 --- a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -200.9596887946762000 -etotperatomref -100.4798443973 -totalforceref 143.738992 -totalstressref 18521.013103 -pointgroupref C_1 -spacegroupref S_2 -nksibzref 1 -totaltimeref 4.22 diff --git a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT deleted file mode 100644 index e4b04b9af22..00000000000 --- a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/KPT b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/STRU b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/STRU deleted file mode 100644 index 50bc00a8253..00000000000 --- a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.2 0.2 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.8 0.8 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -1 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref deleted file mode 100644 index 197f7fedc9a..00000000000 --- a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -200.9596860094816000 -etotperatomref -100.4798430047 -totalforceref 143.738990 -totalstressref 18521.013099 -pointgroupref C_1 -spacegroupref S_2 -nksibzref 1 -totaltimeref 6.92 diff --git a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT deleted file mode 100644 index e4b04b9af22..00000000000 --- a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/KPT b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/STRU b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/STRU deleted file mode 100644 index 1feca5e5f75..00000000000 --- a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -1 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref deleted file mode 100644 index 1f65520cbb7..00000000000 --- a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -196.6221704252131000 -etotperatomref -98.3110852126 -totalforceref 0.000000 -totalstressref 1380.541365 -pointgroupref T_d -spacegroupref O_h -nksibzref 1 -totaltimeref 4.24 diff --git a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT deleted file mode 100644 index ff904685282..00000000000 --- a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu diff --git a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/KPT b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/STRU b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/STRU deleted file mode 100644 index 539bf1be746..00000000000 --- a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_3s3p2d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -0.0 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref deleted file mode 100644 index 1b1440b4e30..00000000000 --- a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -197.1470601640669000 -etotperatomref -98.5735300820 -totalforceref 0.000000 -totalstressref 1377.912180 -pointgroupref T_d -spacegroupref O_h -nksibzref 1 -totaltimeref 4.35 diff --git a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT deleted file mode 100644 index ff904685282..00000000000 --- a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/INPUT +++ /dev/null @@ -1,27 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu diff --git a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/KPT b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/STRU b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/STRU deleted file mode 100644 index fec8a031489..00000000000 --- a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_3s3p2d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.3 0.3 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.9 0.9 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -0.0 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref deleted file mode 100644 index 6b5730a4888..00000000000 --- a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -202.0113298889170000 -etotperatomref -101.0056649445 -totalforceref 154.397454 -totalstressref 8606.355128 -pointgroupref C_1 -spacegroupref S_2 -nksibzref 1 -totaltimeref 4.23 diff --git a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT deleted file mode 100644 index e4b04b9af22..00000000000 --- a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/KPT b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT deleted file mode 100644 index e4b04b9af22..00000000000 --- a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 1 -ks_solver cusolver -device gpu -nspin 2 diff --git a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/KPT b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/STRU b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/STRU deleted file mode 100644 index 1286a4b701c..00000000000 --- a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_3s3p2d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -1 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref deleted file mode 100644 index aef5f311b88..00000000000 --- a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -197.1470558347231000 -etotperatomref -98.5735279174 -totalforceref 0.000000 -totalstressref 1377.912414 -pointgroupref T_d -spacegroupref O_h -nksibzref 1 -totaltimeref 6.32 diff --git a/tests/12_NAO_Gamma_GPU/CASES_GPU.txt b/tests/12_NAO_Gamma_GPU/CASES_GPU.txt deleted file mode 100644 index e00069f1717..00000000000 --- a/tests/12_NAO_Gamma_GPU/CASES_GPU.txt +++ /dev/null @@ -1,16 +0,0 @@ -001_NO_BiSeCuO_GPU -002_NO_H2O_GPU -003_NO_H2_DZP_GPU -004_NO_H2_DZP_S2_GPU -005_NO_H2_SZ_GPU -006_NO_H2_SZ_S2_GPU -007_NO_H_DZP_GPU -008_NO_H_DZP_S2_GPU -009_NO_Si2_DZP_GPU -010_NO_Si2_DZP_NEQ_GPU -011_NO_Si2_DZP_NEQ_S2_GPU -012_NO_Si2_DZP_S2_GPU -013_NO_Si2_TZDP_GPU -014_NO_Si2_TZDP_NEQ_GPU -015_NO_Si2_TZDP_NEQ_S2_GPU -016_NO_Si2_TZDP_S2_GPU diff --git a/tests/12_NAO_Gamma_GPU/CMakeLists.txt b/tests/12_NAO_Gamma_GPU/CMakeLists.txt deleted file mode 100644 index 855a1177a0b..00000000000 --- a/tests/12_NAO_Gamma_GPU/CMakeLists.txt +++ /dev/null @@ -1,16 +0,0 @@ -enable_testing() - -find_program(BASH bash) -if(ENABLE_ASAN) - add_test( - NAME 12_NAO_Gamma_GPU_test_with_asan - COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a - ${ABACUS_BIN_PATH} -n 2 -s true - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/12_NAO_Gamma_GPU) -else() - add_test( - NAME 12_NAO_Gamma_GPU - COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a - ${ABACUS_BIN_PATH} -n 4 - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/12_NAO_Gamma_GPU) -endif() diff --git a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/KPT b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT deleted file mode 100644 index 5af2b8f6711..00000000000 --- a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 0 -ks_solver cusolver -device gpu -nspin 2 diff --git a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/KPT b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/STRU b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/STRU deleted file mode 100644 index 50bc00a8253..00000000000 --- a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.2 0.2 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.8 0.8 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -1 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref deleted file mode 100644 index 26a736f9ffc..00000000000 --- a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -200.9596860094819000 -etotperatomref -100.4798430047 -totalforceref 143.738984 -totalstressref 18521.013099 -pointgroupref C_1 -spacegroupref S_2 -nksibzref 1 -totaltimeref 4.79 diff --git a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT deleted file mode 100644 index 5af2b8f6711..00000000000 --- a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/INPUT +++ /dev/null @@ -1,28 +0,0 @@ -INPUT_PARAMETERS -#Parameters (1.General) -suffix autotest -calculation scf - -#nbands 8 -symmetry 1 - -#Parameters (2.Iteration) -ecutwfc 50 -scf_thr 1e-7 -scf_nmax 100 -cal_force 1 -cal_stress 1 -#Parameters (3.Basis) -basis_type lcao - -#Parameters (4.Smearing) -smearing_method gauss -smearing_sigma 0.002 - -#Parameters (5.Mixing) -mixing_type broyden -mixing_beta 0.3 -gamma_only 0 -ks_solver cusolver -device gpu -nspin 2 diff --git a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/KPT b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/KPT deleted file mode 100644 index c289c0158aa..00000000000 --- a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/STRU b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/STRU deleted file mode 100644 index 1286a4b701c..00000000000 --- a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Si 14.000 ../../PP_ORB/Si_ONCV_PBE-1.0.upf - -NUMERICAL_ORBITAL -../../PP_ORB/Si_gga_8au_100Ry_3s3p2d.orb - -LATTICE_CONSTANT -10.2 - -LATTICE_VECTORS -0.0 0.5 0.5 #Lattice vector 1 -0.5 0.0 0.5 #Lattice vector 2 -0.5 0.5 0.0 #Lattice vector 3 - -ATOMIC_POSITIONS -Cartesian #Cartesian(Unit is LATTICE_CONSTANT) -Si #Name of element -1 #Magnetic for this element. -2 #Number of atoms -0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z -0.25 0.25 0.25 1 1 1 \ No newline at end of file diff --git a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref deleted file mode 100644 index b2f15409f34..00000000000 --- a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref +++ /dev/null @@ -1,8 +0,0 @@ -etotref -197.1470558347229000 -etotperatomref -98.5735279174 -totalforceref 0.000000 -totalstressref 1377.912414 -pointgroupref T_d -spacegroupref O_h -nksibzref 1 -totaltimeref 5.39 diff --git a/tests/13_NAO_multik_GPU/CASES_GPU.txt b/tests/13_NAO_multik_GPU/CASES_GPU.txt deleted file mode 100644 index 7fa8afc23bd..00000000000 --- a/tests/13_NAO_multik_GPU/CASES_GPU.txt +++ /dev/null @@ -1,3 +0,0 @@ -001_NO_KP_BiSeCuO_GPU -002_NO_KP_Si2_DZP_NEQ_S2_GPU -003_NO_KP_Si2_TZDP_S2_GPU diff --git a/tests/13_NAO_multik_GPU/CMakeLists.txt b/tests/13_NAO_multik_GPU/CMakeLists.txt deleted file mode 100644 index 5b40b7142e7..00000000000 --- a/tests/13_NAO_multik_GPU/CMakeLists.txt +++ /dev/null @@ -1,16 +0,0 @@ -enable_testing() - -find_program(BASH bash) -if(ENABLE_ASAN) - add_test( - NAME 13_NAO_multik_GPU_test_with_asan - COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a - ${ABACUS_BIN_PATH} -n 2 -s true - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/13_NAO_multik_GPU) -else() - add_test( - NAME 13_NAO_multik_GPU - COMMAND ${BASH} ../integrate/Autotest.sh -f CASES_GPU.txt -a - ${ABACUS_BIN_PATH} -n 4 - WORKING_DIRECTORY ${ABACUS_TEST_DIR}/13_NAO_multik_GPU) -endif() diff --git a/tests/README.md b/tests/README.md index d9751d47494..c60f5aa12cc 100644 --- a/tests/README.md +++ b/tests/README.md @@ -26,8 +26,6 @@ The purposes for this test directory are: | `09_DeePKS` | DeePKS tests. | | `10_others` | Other tests such as LCAO in pw. | | `11_PW_GPU` | KSDFT calculations in PW basis with multiple k-point setting using GPU. | -| `12_NAO_Gamma_GPU` | KSDFT calculations in NAO basis with gamma-only k-point setting using GPU. | -| `13_NAO_multik_GPU` | KSDFT calculations in NAO basis with multiple k-point setting using GPU. | | `16_SDFT_GPU` | Integrate tests for stochastic DFT running on GPU. | | `CMakeLists.txt` | CMake file for this directory. | | `integrate` | Stores scripts for integrate tests. | From 523c3ffaf70672af5fdf9b54efc51c050352929b Mon Sep 17 00:00:00 2001 From: Gengze Lin <270161683+GenZeal-Lin@users.noreply.github.com> Date: Fri, 23 Oct 2026 12:18:01 +0800 Subject: [PATCH 2/2] docs: fix Slurm case reference after renumbering --- .ci/slurm/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.ci/slurm/README.md b/.ci/slurm/README.md index 53abd6f0a09..0fc79c97711 100644 --- a/.ci/slurm/README.md +++ b/.ci/slurm/README.md @@ -97,7 +97,7 @@ python3 .ci/slurm/runner.py run --help - `[resource.NAME]`: the same allocation fields plus `parallelism`, the maximum number of array tasks running at once. Each resource must have a case. There is one rank per GPU and no resource may exceed 16 GPUs. - `[case.NNN]`: contiguous, zero-padded sections with `suite`, `name`, `resource`, and `runner` (`autotest`, `autotest_gpu`, or `cusolvermp`). `autotest_gpu` copies the case into an isolated working directory and changes only `device` to `gpu` before running the normal reference comparisons. -Resource labels are generated, not configured separately. A single-node resource is shown as `N GPU` or `N GPUs`; a multi-node resource is shown as `N nodes / M GPUs`. Thus `gpu1`, `gpu2`, and `gpu4` display `1 GPU`, `2 GPUs`, and `4 GPUs`; `gpu4x2` displays `2 nodes / 8 GPUs`. Test results are reported by their `tests/` folder even though Slurm arrays remain grouped by resource. `case.049` is `05_rtTDDFT/00_NO_Si48_CUSOLVERMP_TDDFT_GPU`; it uses `gpu4x2` and the `cusolvermp` runner. +Resource labels are generated, not configured separately. A single-node resource is shown as `N GPU` or `N GPUs`; a multi-node resource is shown as `N nodes / M GPUs`. Thus `gpu1`, `gpu2`, and `gpu4` display `1 GPU`, `2 GPUs`, and `4 GPUs`; `gpu4x2` displays `2 nodes / 8 GPUs`. Test results are reported by their `tests/` folder even though Slurm arrays remain grouped by resource. `case.032` is `05_rtTDDFT/00_NO_Si48_CUSOLVERMP_TDDFT_GPU`; it uses `gpu4x2` and the `cusolvermp` runner. ## Results and retention