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New Benchmark (small/medium) for different types of functionals (#2934)
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@juerghutter
juerghutter committed Aug 21, 2023
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17 changes: 17 additions & 0 deletions benchmarks/QS_reference/README.txt
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This is a set of small/medium sized inputs with realistic parameter settings
to perform MD simulations on 64 water molecules using different functionals.
The jobs start from an atomic guess but converge without problems and the
inputs are set to cover 10 MD steps.

Reference results for a dual socket AMD EPYC 7401 24-Core machine using
48 MPI threads are given.

Functional Combined Memory[GB] Wall Time[s]
========================================================
PBE 11.0 119
PBE/GAPW/AE 30.2 845
SCAN 14.2 249
PBE0/ADMM 16.8 1306
DC-SCAN 20.2 3525


194 changes: 194 additions & 0 deletions benchmarks/QS_reference/geom.xyz
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114 changes: 114 additions & 0 deletions benchmarks/QS_reference/w64DCSCAN.inp
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&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_ADMM_UZH
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
METHOD BASIS_PROJECTION
EXCH_SCALING_MODEL NONE
EXCH_CORRECTION_FUNC NONE
&END
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
MAX_ITER 50
EPS 1.E-9
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_R2SCAN
&END
&MGGA_C_R2SCAN
&END
&END XC_FUNCTIONAL
&END XC
&END ENERGY_CORRECTION
&MGRID
CUTOFF 600
REL_CUTOFF 60
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-12
MIN_PAIR_LIST_RADIUS -1
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.E-7
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.E-7
MAX_SCF 10
&END
&OT ON
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
&END OT
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&HF_INFO ON
&END
&SCREENING
EPS_SCHWARZ 1.0E-08
SCREEN_ON_INITIAL_P .TRUE.
&END
&MEMORY
MAX_MEMORY 500
EPS_STORAGE_SCALING 0.01
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 4.0
T_C_G_DATA t_c_g.dat
&END
FRACTION 1.00
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&TOPOLOGY
COORD_FILE_NAME geom.xyz
COORD_FILE_FORMAT xyz
&END TOPOLOGY
&KIND H
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q1
BASIS_SET AUX_FIT admm-dz-q1
POTENTIAL GTH-MGGA-q1
&END KIND
&KIND O
BASIS_SET ORB TZVP-MOLOPT-MGGA-GTH-q6
BASIS_SET AUX_FIT admm-dz-q6
POTENTIAL GTH-MGGA-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O-64
RUN_TYPE MD
PRINT_LEVEL LOW
&TIMINGS
THRESHOLD 0.001
&END
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 10
TIMESTEP 0.5
TEMPERATURE 300.0
&END MD
&END MOTION

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