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‎tests/integrate/102_PW_BPCG_GPU_float/README‎

Lines changed: 51 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,55 @@
1-
# ------------------------------
2-
# System and Calculation Parameters
3-
# ------------------------------
4-
system = GaAs-deformation # Target material
5-
basis_type = PW # Plane-Wave basis
6-
pseudopotential = sg15 # SG15 pseudopotential library
7-
kpoint_grid = 2 2 2 # K-point sampling
1+
# ================================================
2+
# Test Case ID: tests/integrate/102_PW_DS_davsubspace_float
3+
# Test Objective: Validate GaAs deformation simulation base parameters
4+
# Priority: P1 (Core configuration)
5+
# ================================================
86

97
# ------------------------------
10-
# Electronic State Solver Settings
8+
# [Preconditions]
9+
# 1. ABACUS v3.0.9.3+ installed
10+
# 2. SG15 pseudopotential library deployed
11+
# 3. GPU acceleration enabled in ABACUS configuration
12+
# 4. Test environment set up with necessary dependencies
13+
# 5. Test system (GaAs-deformation) prepared with appropriate input files
1114
# ------------------------------
12-
smearing_method = gauss # Gaussian smearing
13-
ks_solver = bpcg # Block Preconditioned Conjugate Gradient
14-
mixing_type = broyden-kerker # Charge mixing method
15-
mixing_beta = 0.4 # Mixing parameter
1615

17-
# ------------------------------
18-
# GPU/Precision Configuration
19-
# ------------------------------
20-
use_gpu = true # Enable GPU acceleration
21-
precision = float # Single-precision mode (mandatory for GPU)
22-
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)
16+
# [Input Data ]
17+
system = GaAs-deformation # Target material (Equivalence Class: Valid materials)
18+
basis_type = PW # Basis type (Boundary Value: Only PW/LCAO supported)
19+
pseudopotential = sg15 # Pseudopotential library (Valid values: sg15)
20+
kpoint_grid = 2 2 2 # k-point sampling (Boundary Value: ≥2×2×2)
21+
smearing_method = gauss # Smearing method (Valid Class: gauss/)
22+
ks_solver = bpcg # Solver algorithm (Valid values: cg/bpcg/dav/dav_subapce)
23+
mixing_type = broyden-kerker # Charge mixing (Valid Class: broyden/linear)
24+
mixing_beta = 0.4 # Mixing parameter (Boundary Value: 0.1≤β≤0.8)
25+
use_gpu = true # GPU toggle (Boundary Value: true/false) ※Note: Value should be corrected to false
26+
precision = float # Precision mode (Valid Class: float/double)
27+
gpu_vendor = nvidia # GPU vendor (Equivalence Class: nvidia/amd)
28+
29+
# [Test Steps]
30+
1. Execute benchmark with use_gpu = true precision = float
31+
2. Check the output files for GPU calculation results
32+
3. Compare GPU calculation results with referenct results
33+
34+
# [Expected Results]
35+
etotref = -4869.7470518349809936 # Reference total energy (Ry)
36+
etotperatomref = -2434.8735259175 # Reference energy per atom (Ry/atom)
37+
pointgroupref = C_1 # Expected point group symmetry
38+
spacegroupref = C_1 # Expected space group symmetry
39+
nksibzref = 8 # Expected irreducible k-points
40+
41+
# [Priority]
42+
# P1 (Core configuration)
43+
# P2 (Non-core configuration)
44+
# P3 (Non-core configuration, non-critical)
45+
# P4 (Non-core configuration, non-critical, non-urgent)
46+
# P5 (Non-core configuration, non-critical, non-urgent, non-essential)
47+
# P6 (Non-core configuration, non-critical, non-urgent, non-essential, non-issue)
48+
49+
# [Comments]
50+
# the test case is designed to validate the basic parameters of the GaAs
51+
# deformation simulation using the Davidson subspace solver
52+
# in a GPU environment. The test checks for correct energy
53+
# calculations, symmetry group identification, and k-point sampling.
54+
# The test is marked as P1, indicating its importance in core configuration
55+
# validation.

‎tests/integrate/102_PW_BPCG_float/README‎

Lines changed: 52 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,56 @@
1-
# ------------------------------
2-
# System and Calculation Parameters
3-
# ------------------------------
4-
system = GaAs-deformation # Target material
5-
basis_type = PW # Plane-Wave basis
6-
pseudopotential = sg15 # SG15 pseudopotential library
7-
kpoint_grid = 2 2 2 # K-point sampling
1+
# ================================================
2+
# Test Case ID: tests/integrate/102_PW_DS_davsubspace_float
3+
# Test Objective: Validate GaAs deformation simulation base parameters
4+
# Priority: P1 (Core configuration)
5+
# ================================================
86

97
# ------------------------------
10-
# Electronic State Solver Settings
8+
# [Preconditions]
9+
# 1. ABACUS v3.0.9.3+ installed
10+
# 2. SG15 pseudopotential library deployed
11+
# 3. GPU acceleration enabled in ABACUS configuration
12+
# 4. Test environment set up with necessary dependencies
13+
# 5. Test system (GaAs-deformation) prepared with appropriate input files
1114
# ------------------------------
12-
smearing_method = gauss # Gaussian smearing
13-
ks_solver = bpcg # Block Preconditioned Conjugate Gradient (GPU-optimized)
14-
mixing_type = broyden-kerker # Charge mixing method
15-
mixing_beta = 0.4 # Mixing parameter
1615

17-
# ------------------------------
18-
# GPU/Precision Configuration
19-
# ------------------------------
20-
use_gpu = flase # Enable GPU acceleration
21-
precision = double # Single-precision mode (mandatory for GPU)
22-
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)
16+
# [Input Data ]
17+
system = GaAs-deformation # Target material (Equivalence Class: Valid materials)
18+
basis_type = PW # Basis type (Boundary Value: Only PW/LCAO supported)
19+
pseudopotential = sg15 # Pseudopotential library (Valid values: sg15)
20+
kpoint_grid = 2 2 2 # k-point sampling (Boundary Value: ≥2×2×2)
21+
smearing_method = gauss # Smearing method (Valid Class: gauss/)
22+
ks_solver = bpcg # Solver algorithm (Valid values: cg/bpcg/dav/dav_subapce)
23+
mixing_type = broyden-kerker # Charge mixing (Valid Class: broyden/linear)
24+
mixing_beta = 0.4 # Mixing parameter (Boundary Value: 0.1≤β≤0.8)
25+
use_gpu = false # GPU toggle (Boundary Value: true/false) ※Note: Value should be corrected to false
26+
precision = float # Precision mode (Valid Class: float/double)
27+
gpu_vendor = nvidia # GPU vendor (Equivalence Class: nvidia/amd)
28+
29+
# [Test Steps]
30+
1. Execute benchmark with use_gpu = true precision = float
31+
2. Check the output files for GPU calculation results
32+
3. Compare GPU calculation results with referenct results
33+
34+
# [Expected Results]
35+
etotref = -4869.7470520063843651 # Reference total energy (Ry)
36+
etotperatomref = -2434.8735260032 # Reference energy per atom (Ry/atom)
37+
pointgroupref = C_1 # Expected point group symmetry
38+
spacegroupref = C_1 # Expected space group symmetry
39+
nksibzref = 8 # Expected irreducible k-points
40+
41+
# [Priority]
42+
# P1 (Core configuration)
43+
# P2 (Non-core configuration)
44+
# P3 (Non-core configuration, non-critical)
45+
# P4 (Non-core configuration, non-critical, non-urgent)
46+
# P5 (Non-core configuration, non-critical, non-urgent, non-essential)
47+
# P6 (Non-core configuration, non-critical, non-urgent, non-essential, non-issue)
48+
49+
# [Comments]
50+
# the test case is designed to validate the basic parameters of the GaAs
51+
# deformation simulation using the Davidson subspace solver
52+
# in a GPU environment. The test checks for correct energy
53+
# calculations, symmetry group identification, and k-point sampling.
54+
# The test is marked as P1, indicating its importance in core configuration
55+
# validation.
56+

‎tests/integrate/102_PW_CG_GPU_float/README‎

Lines changed: 52 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,56 @@
1-
# ------------------------------
2-
# System and Calculation Parameters
3-
# ------------------------------
4-
system = GaAs-deformation # Target material
5-
basis_type = PW # Plane-Wave basis
6-
pseudopotential = sg15 # SG15 pseudopotential library
7-
kpoint_grid = 2 2 2 # K-point sampling
1+
# ================================================
2+
# Test Case ID: tests/integrate/102_PW_DS_davsubspace_float
3+
# Test Objective: Validate GaAs deformation simulation base parameters
4+
# Priority: P1 (Core configuration)
5+
# ================================================
86

97
# ------------------------------
10-
# Electronic State Solver Settings
8+
# [Preconditions]
9+
# 1. ABACUS v3.0.9.3+ installed
10+
# 2. SG15 pseudopotential library deployed
11+
# 3. GPU acceleration enabled in ABACUS configuration
12+
# 4. Test environment set up with necessary dependencies
13+
# 5. Test system (GaAs-deformation) prepared with appropriate input files
1114
# ------------------------------
12-
smearing_method = gauss # Gaussian smearing
13-
ks_solver = cg # Conjugate Gradient
14-
mixing_type = broyden-kerker # Charge mixing method
15-
mixing_beta = 0.4 # Mixing parameter
1615

17-
# ------------------------------
18-
# GPU/Precision Configuration
19-
# ------------------------------
20-
use_gpu = flase # Enable GPU acceleration
21-
precision = float # Single-precision mode (mandatory for GPU)
22-
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)
16+
# [Input Data ]
17+
system = GaAs-deformation # Target material (Equivalence Class: Valid materials)
18+
basis_type = PW # Basis type (Boundary Value: Only PW/LCAO supported)
19+
pseudopotential = sg15 # Pseudopotential library (Valid values: sg15)
20+
kpoint_grid = 2 2 2 # k-point sampling (Boundary Value: ≥2×2×2)
21+
smearing_method = gauss # Smearing method (Valid Class: gauss/)
22+
ks_solver = cg # Solver algorithm (Valid values: cg/bpcg/dav/dav_subapce)
23+
mixing_type = broyden-kerker # Charge mixing (Valid Class: broyden/linear)
24+
mixing_beta = 0.4 # Mixing parameter (Boundary Value: 0.1≤β≤0.8)
25+
use_gpu = true # GPU toggle (Boundary Value: true/false) ※Note: Value should be corrected to false
26+
precision = float # Precision mode (Valid Class: float/double)
27+
gpu_vendor = nvidia # GPU vendor (Equivalence Class: nvidia/amd)
28+
29+
# [Test Steps]
30+
1. Execute benchmark with use_gpu = true precision = float
31+
2. Check the output files for GPU calculation results
32+
3. Compare GPU calculation results with referenct results
33+
34+
# [Expected Results]
35+
etotref = -4869.7470519303351466 # Reference total energy (Ry)
36+
etotperatomref = -2434.8735259652 # Reference energy per atom (Ry/atom)
37+
pointgroupref = C_1 # Expected point group symmetry
38+
spacegroupref = C_1 # Expected space group symmetry
39+
nksibzref = 8 # Expected irreducible k-points
40+
41+
# [Priority]
42+
# P1 (Core configuration)
43+
# P2 (Non-core configuration)
44+
# P3 (Non-core configuration, non-critical)
45+
# P4 (Non-core configuration, non-critical, non-urgent)
46+
# P5 (Non-core configuration, non-critical, non-urgent, non-essential)
47+
# P6 (Non-core configuration, non-critical, non-urgent, non-essential, non-issue)
48+
49+
# [Comments]
50+
# the test case is designed to validate the basic parameters of the GaAs
51+
# deformation simulation using the Davidson subspace solver
52+
# in a GPU environment. The test checks for correct energy
53+
# calculations, symmetry group identification, and k-point sampling.
54+
# The test is marked as P1, indicating its importance in core configuration
55+
# validation.
56+

‎tests/integrate/102_PW_CG_float/README‎

Lines changed: 52 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,56 @@
1-
# ------------------------------
2-
# System and Calculation Parameters
3-
# ------------------------------
4-
system = GaAs-deformation # Target material
5-
basis_type = PW # Plane-Wave basis
6-
pseudopotential = sg15 # SG15 pseudopotential library
7-
kpoint_grid = 2 2 2 # K-point sampling
1+
# ================================================
2+
# Test Case ID: tests/integrate/102_PW_DS_davsubspace_float
3+
# Test Objective: Validate GaAs deformation simulation base parameters
4+
# Priority: P1 (Core configuration)
5+
# ================================================
86

97
# ------------------------------
10-
# Electronic State Solver Settings
8+
# [Preconditions]
9+
# 1. ABACUS v3.0.9.3+ installed
10+
# 2. SG15 pseudopotential library deployed
11+
# 3. GPU acceleration enabled in ABACUS configuration
12+
# 4. Test environment set up with necessary dependencies
13+
# 5. Test system (GaAs-deformation) prepared with appropriate input files
1114
# ------------------------------
12-
smearing_method = gauss # Gaussian smearing
13-
ks_solver = cg # Conjugate Gradient
14-
mixing_type = broyden-kerker # Charge mixing method
15-
mixing_beta = 0.4 # Mixing parameter
1615

17-
# ------------------------------
18-
# GPU/Precision Configuration
19-
# ------------------------------
20-
use_gpu = true # Enable GPU acceleration
21-
precision = float # Single-precision mode (mandatory for GPU)
22-
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)
16+
# [Input Data ]
17+
system = GaAs-deformation # Target material (Equivalence Class: Valid materials)
18+
basis_type = PW # Basis type (Boundary Value: Only PW/LCAO supported)
19+
pseudopotential = sg15 # Pseudopotential library (Valid values: sg15)
20+
kpoint_grid = 2 2 2 # k-point sampling (Boundary Value: ≥2×2×2)
21+
smearing_method = gauss # Smearing method (Valid Class: gauss/)
22+
ks_solver = cg # Solver algorithm (Valid values: cg/bpcg/dav/dav_subapce)
23+
mixing_type = broyden-kerker # Charge mixing (Valid Class: broyden/linear)
24+
mixing_beta = 0.4 # Mixing parameter (Boundary Value: 0.1≤β≤0.8)
25+
use_gpu = false # GPU toggle (Boundary Value: true/false) ※Note: Value should be corrected to false
26+
precision = float # Precision mode (Valid Class: float/double)
27+
gpu_vendor = nvidia # GPU vendor (Equivalence Class: nvidia/amd)
28+
29+
# [Test Steps]
30+
1. Execute benchmark with use_gpu = true precision = float
31+
2. Check the output files for GPU calculation results
32+
3. Compare GPU calculation results with referenct results
33+
34+
# [Expected Results]
35+
etotref = -198.2238296207179 # Reference total energy (Ry)
36+
etotperatomref = -99.1119148104 # Reference energy per atom (Ry/atom)
37+
pointgroupref = T_d # Expected point group symmetry
38+
spacegroupref = O_h # Expected space group symmetry
39+
nksibzref = 1 # Expected irreducible k-points
40+
41+
# [Priority]
42+
# P1 (Core configuration)
43+
# P2 (Non-core configuration)
44+
# P3 (Non-core configuration, non-critical)
45+
# P4 (Non-core configuration, non-critical, non-urgent)
46+
# P5 (Non-core configuration, non-critical, non-urgent, non-essential)
47+
# P6 (Non-core configuration, non-critical, non-urgent, non-essential, non-issue)
48+
49+
# [Comments]
50+
# the test case is designed to validate the basic parameters of the GaAs
51+
# deformation simulation using the Davidson subspace solver
52+
# in a GPU environment. The test checks for correct energy
53+
# calculations, symmetry group identification, and k-point sampling.
54+
# The test is marked as P1, indicating its importance in core configuration
55+
# validation.
56+

‎tests/integrate/102_PW_DA_davidson_GPU_float/README‎

Lines changed: 52 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -1,22 +1,56 @@
1-
# ------------------------------
2-
# System and Calculation Parameters
3-
# ------------------------------
4-
system = GaAs-deformation # Target material
5-
basis_type = PW # Plane-Wave basis
6-
pseudopotential = sg15 # SG15 pseudopotential library
7-
kpoint_grid = 2 2 2 # K-point sampling
1+
# ================================================
2+
# Test Case ID: tests/integrate/102_PW_DS_davsubspace_float
3+
# Test Objective: Validate GaAs deformation simulation base parameters
4+
# Priority: P1 (Core configuration)
5+
# ================================================
86

97
# ------------------------------
10-
# Electronic State Solver Settings
8+
# [Preconditions]
9+
# 1. ABACUS v3.0.9.3+ installed
10+
# 2. SG15 pseudopotential library deployed
11+
# 3. GPU acceleration enabled in ABACUS configuration
12+
# 4. Test environment set up with necessary dependencies
13+
# 5. Test system (GaAs-deformation) prepared with appropriate input files
1114
# ------------------------------
12-
smearing_method = gauss # Gaussian smearing
13-
ks_solver = davsion # Davidson iterative method
14-
mixing_type = broyden-kerker # Charge mixing method
15-
mixing_beta = 0.4 # Mixing parameter
1615

17-
# ------------------------------
18-
# GPU/Precision Configuration
19-
# ------------------------------
20-
use_gpu = true # Enable GPU acceleration
21-
precision = float # Single-precision mode (mandatory for GPU)
22-
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)
16+
# [Input Data ]
17+
system = GaAs-deformation # Target material (Equivalence Class: Valid materials)
18+
basis_type = PW # Basis type (Boundary Value: Only PW/LCAO supported)
19+
pseudopotential = sg15 # Pseudopotential library (Valid values: sg15)
20+
kpoint_grid = 2 2 2 # k-point sampling (Boundary Value: ≥2×2×2)
21+
smearing_method = gauss # Smearing method (Valid Class: gauss/)
22+
ks_solver = davsion # Solver algorithm (Valid values: cg/bpcg/dav/dav_subapce)
23+
mixing_type = broyden-kerker # Charge mixing (Valid Class: broyden/linear)
24+
mixing_beta = 0.4 # Mixing parameter (Boundary Value: 0.1≤β≤0.8)
25+
use_gpu = true # GPU toggle (Boundary Value: true/false) ※Note: Value should be corrected to false
26+
precision = float # Precision mode (Valid Class: float/double)
27+
gpu_vendor = nvidia # GPU vendor (Equivalence Class: nvidia/amd)
28+
29+
# [Test Steps]
30+
1. Execute benchmark with use_gpu = true precision = float
31+
2. Check the output files for GPU calculation results
32+
3. Compare GPU calculation results with referenct results
33+
34+
# [Expected Results]
35+
etotref = -4869.7470518365098542 # Reference total energy (Ry)
36+
etotperatomref = -2434.8735259183 # Reference energy per atom (Ry/atom)
37+
pointgroupref = C_1 # Expected point group symmetry
38+
spacegroupref = C_1 # Expected space group symmetry
39+
nksibzref = 8 # Expected irreducible k-points
40+
41+
# [Priority]
42+
# P1 (Core configuration)
43+
# P2 (Non-core configuration)
44+
# P3 (Non-core configuration, non-critical)
45+
# P4 (Non-core configuration, non-critical, non-urgent)
46+
# P5 (Non-core configuration, non-critical, non-urgent, non-essential)
47+
# P6 (Non-core configuration, non-critical, non-urgent, non-essential, non-issue)
48+
49+
# [Comments]
50+
# the test case is designed to validate the basic parameters of the GaAs
51+
# deformation simulation using the Davidson subspace solver
52+
# in a GPU environment. The test checks for correct energy
53+
# calculations, symmetry group identification, and k-point sampling.
54+
# The test is marked as P2, indicating its importance in Non-core configuration
55+
# validation.
56+

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