Commit aa6df075 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Support for most basic metainfos, some XC functionals now supported, adding...

Support for most basic metainfos, some XC functionals now supported, adding more. Added proper scala integration.
parent c45a92f9
Pipeline #8793 failed with stage
in 14 minutes
2 angstroemd0 -1.98834837256869932E+01 (Ha) Geometry + metaData forces
free
N 0.00000000000000000E+00 0.00000000000000000E+00 0.00000000000000000E+00
N 0.00000000000000000E+00 0.00000000000000000E+00 1.11498999595642090E+00
forces
N -1.69406589450860068E-21 -1.69406589450860068E-21 5.67055414067696439E-02
N 1.69406589450860068E-21 1.69406589450860068E-21 -5.67055414067696439E-02
#---------------------------------------------------------------------- Minimal input file
#This file indicates the minimal set of input variables which has to be given to perform
#the run. The code would produce the same output if this file is used as input.
posinp:
units: angstroem
positions:
- N: [0.0, 0.0, 0.0]
- N: [0.0, 0.0, 1.114989995956421]
properties:
format: xyz
source: posinp.xyz
psolver:
environment:
gammaS: water
alphaS: water
betaV: water
---
INIT: # % , Time (s)
Classes:
Flib LowLevel : [ 10.9, 6.84E-02]
Communications : [ 0.0, 2.15E-05]
BLAS-LAPACK : [ 0.8, 5.05E-03]
PS Computation : [ 36.6, 0.23]
Potential : [ 6.7, 4.25E-02]
Convolutions : [ 12.4, 7.83E-02]
Other : [ 0.2, 1.21E-03]
Initialization : [ 5.0, 3.12E-02]
Total : [ 72.5, 0.63]
Categories: #Ordered by time consumption
PSolver Kernel Creation:
Data : [ 19.2, 0.12]
Class : PS Computation
Info : ISF operations and creation of the kernel
PSolver Computation:
Data : [ 17.4, 0.11]
Class : PS Computation
Info : 3D SG_FFT and related operations
Init to Zero:
Data : [ 7.1, 4.49E-02]
Class : Flib LowLevel
Info : Memset of storage space
ApplyLocPotKin:
Data : [ 7.1, 4.48E-02]
Class : Convolutions
Info : OpenCL ported
Exchange-Correlation:
Data : [ 6.7, 4.25E-02]
Class : Potential
Info : Operations needed to construct local XC potential
Rho_comput:
Data : [ 5.3, 3.35E-02]
Class : Convolutions
Info : OpenCL ported
wavefunction:
Data : [ 4.2, 2.63E-02]
Class : Initialization
Info : Miscellaneous
Array allocations:
Data : [ 2.4, 1.51E-02]
Class : Flib LowLevel
Info : Heap storage allocation and associated profiling
Blas (d-s-c-z)GeMM:
Data : [ 0.8, 5.05E-03]
Class : BLAS-LAPACK
Info : Blas General Matrix-Matrix multiplications of any float type
Routine Profiling:
Data : [ 0.7, 4.26E-03]
Class : Flib LowLevel
Info : Profiling performances for debugging
Vector copy:
Data : [ 0.7, 4.15E-03]
Class : Flib LowLevel
Info : Memory copy of arrays (excluded allocations)
CrtLocPot:
Data : [ 0.3, 2.20E-03]
Class : Initialization
Info : Miscellaneous
Input_comput:
Data : [ 0.2, 1.45E-03]
Class : Initialization
Info : Miscellaneous
CrtDescriptors:
Data : [ 0.2, 1.27E-03]
Class : Initialization
Info : RMA Pattern
ApplyProj:
Data : [ 0.1, 7.44E-04]
Class : Other
Info : RMA pattern
ionic_energy:
Data : [ 0.1, 3.89E-04]
Class : Other
Info : Miscellaneous
calc_bounds:
Data : [ 0.0, 3.91E-05]
Class : Other
Info : Miscellaneous
Un-TransSwitch:
Data : [ 0.0, 2.96E-05]
Class : Other
Info : RMA pattern
Allreduce, Large Size:
Data : [ 0.0, 1.38E-05]
Class : Communications
Info : Allreduce operations for more than 5 elements
Pot_after_comm:
Data : [ 0.0, 7.87E-06]
Class : Other
Info : global_to_loca
Pot_commun:
Data : [ 0.0, 5.96E-06]
Class : Communications
Info : AllGathrv grid
Allreduce, Small Size:
Data : [ 0.0, 1.67E-06]
Class : Communications
Info : Allreduce operations for less than 5 elements
WFN_OPT: # % , Time (s)
Classes:
Flib LowLevel : [ 17.7, 0.39]
Communications : [ 0.0, 5.29E-05]
BLAS-LAPACK : [ 0.4, 9.37E-03]
PS Computation : [ 18.1, 0.40]
Potential : [ 17.5, 0.39]
Convolutions : [ 33.7, 0.75]
Linear Algebra : [ 0.4, 8.93E-03]
Other : [ 9.9, 0.22]
Total : [ 97.8, 2.2]
Categories: #Ordered by time consumption
PSolver Computation:
Data : [ 18.1, 0.40]
Class : PS Computation
Info : 3D SG_FFT and related operations
Exchange-Correlation:
Data : [ 17.5, 0.39]
Class : Potential
Info : Operations needed to construct local XC potential
ApplyLocPotKin:
Data : [ 13.5, 0.30]
Class : Convolutions
Info : OpenCL ported
Rho_comput:
Data : [ 10.9, 0.24]
Class : Convolutions
Info : OpenCL ported
Init to Zero:
Data : [ 10.3, 0.23]
Class : Flib LowLevel
Info : Memset of storage space
Precondition:
Data : [ 9.3, 0.21]
Class : Convolutions
Info : OpenCL ported
ApplyProj:
Data : [ 8.9, 0.20]
Class : Other
Info : RMA pattern
Array allocations:
Data : [ 2.8, 6.12E-02]
Class : Flib LowLevel
Info : Heap storage allocation and associated profiling
Routine Profiling:
Data : [ 2.5, 5.55E-02]
Class : Flib LowLevel
Info : Profiling performances for debugging
Vector copy:
Data : [ 2.2, 4.82E-02]
Class : Flib LowLevel
Info : Memory copy of arrays (excluded allocations)
Diis:
Data : [ 1.0, 2.21E-02]
Class : Other
Info : Other
Blas (d-s-c-z)GeMM:
Data : [ 0.4, 9.37E-03]
Class : BLAS-LAPACK
Info : Blas General Matrix-Matrix multiplications of any float type
Chol_comput:
Data : [ 0.4, 8.81E-03]
Class : Linear Algebra
Info : ALLReduce orbs
Un-TransSwitch:
Data : [ 0.0, 2.54E-04]
Class : Other
Info : RMA pattern
LagrM_comput:
Data : [ 0.0, 1.21E-04]
Class : Linear Algebra
Info : DGEMM
Pot_after_comm:
Data : [ 0.0, 8.37E-05]
Class : Other
Info : global_to_loca
Pot_commun:
Data : [ 0.0, 5.29E-05]
Class : Communications
Info : AllGathrv grid
LAST: # % , Time (s)
Classes:
Flib LowLevel : [ 15.4, 5.02E-02]
Communications : [ 0.0, 1.38E-05]
BLAS-LAPACK : [ 0.3, 1.01E-03]
PS Computation : [ 25.0, 8.17E-02]
Potential : [ 11.7, 3.83E-02]
Convolutions : [ 25.7, 8.40E-02]
Other : [ 8.0, 2.62E-02]
Finalization : [ 0.8, 2.69E-03]
Total : [ 87.0, 0.33]
Categories: #Ordered by time consumption
PSolver Computation:
Data : [ 25.0, 8.17E-02]
Class : PS Computation
Info : 3D SG_FFT and related operations
Rho_comput:
Data : [ 14.6, 4.78E-02]
Class : Convolutions
Info : OpenCL ported
Exchange-Correlation:
Data : [ 11.7, 3.83E-02]
Class : Potential
Info : Operations needed to construct local XC potential
ApplyLocPotKin:
Data : [ 11.1, 3.61E-02]
Class : Convolutions
Info : OpenCL ported
Init to Zero:
Data : [ 10.4, 3.40E-02]
Class : Flib LowLevel
Info : Memset of storage space
ApplyProj:
Data : [ 8.0, 2.62E-02]
Class : Other
Info : RMA pattern
Vector copy:
Data : [ 2.8, 9.08E-03]
Class : Flib LowLevel
Info : Memory copy of arrays (excluded allocations)
Array allocations:
Data : [ 1.2, 4.05E-03]
Class : Flib LowLevel
Info : Heap storage allocation and associated profiling
Routine Profiling:
Data : [ 0.9, 3.06E-03]
Class : Flib LowLevel
Info : Profiling performances for debugging
Forces:
Data : [ 0.8, 2.69E-03]
Class : Finalization
Info : Miscellaneous
Blas (d-s-c-z)GeMM:
Data : [ 0.3, 9.85E-04]
Class : BLAS-LAPACK
Info : Blas General Matrix-Matrix multiplications of any float type
Lapack (dsy-ssy-che-zhe)eev:
Data : [ 0.0, 3.00E-05]
Class : BLAS-LAPACK
Info : Lapack Eigenvalue Problem
Un-TransSwitch:
Data : [ 0.0, 1.22E-05]
Class : Other
Info : RMA pattern
Pot_after_comm:
Data : [ 0.0, 7.15E-06]
Class : Other
Info : global_to_loca
Pot_commun:
Data : [ 0.0, 5.48E-06]
Class : Communications
Info : AllGathrv grid
Allreduce, Small Size:
Data : [ 0.0, 5.25E-06]
Class : Communications
Info : Allreduce operations for less than 5 elements
Allreduce, Large Size:
Data : [ 0.0, 3.10E-06]
Class : Communications
Info : Allreduce operations for more than 5 elements
SUMMARY: # % , Time (s)
INIT : [ 19.9, 0.63]
WFN_OPT : [ 69.8, 2.2]
LAST : [ 10.3, 0.33]
Total : [ 100.0, 3.2]
Routines timing and number of calls:
- Main_program: [ 3.93, 1, ~*]
Subroutines:
- process_run (id="posinp"): [ 3.18, 1, 80.83%*]
Subroutines:
- bigdft_state: [ 3.18, 1, 99.90%*]
Subroutines:
- quantum_mechanical_state: [ 3.17, 1, 99.76%*]
Subroutines:
- cluster: [ 3.17, 1, 100.03%]
Subroutines:
- Electrostatic_Solver: [ 0.629, 11, 19.85%]
Subroutines:
- apply_kernel: [ 0.605, 11, 96.13%]
Subroutines:
- G_PoissonSolver: [ 0.420, 11, 69.37%]
- XC_potential: [ 0.440, 11, 13.88%]
Subroutines:
- xc_energy_new: [ 0.416, 11, 94.65%]
Subroutines:
- xc_getvxc: [ 0.393, 11, 94.49%]
- LocalHamiltonianApplication: [ 0.401, 11, 12.65%]
Subroutines:
- psir_to_vpsi: [ 8.427E-02, 55, 21.02%]
Subroutines:
- apply_potential_lr_bounds: [ 8.006E-02, 55, 95.00%]
- orbital_basis_associate: [ 7.374E-04, 11, 0.18%]
- input_wf: [ 0.400, 1, 12.62%]
Subroutines:
- updatePotential: [ 9.890E-02, 1, 24.73%]
Subroutines:
- Electrostatic_Solver: [ 5.146E-02, 1, 52.04%]
Subroutines:
- apply_kernel: [ 4.950E-02, 1, 96.18%]
Subroutines:
- G_PoissonSolver: [ 4.089E-02, 1, 82.61%]
- XC_potential: [ 4.481E-02, 1, 45.30%]
Subroutines:
- xc_energy_new: [ 4.171E-02, 1, 93.08%]
Subroutines:
- xc_getvxc: [ 3.893E-02, 1, 93.32%]
- LocalHamiltonianApplication: [ 4.885E-02, 1, 12.21%]
Subroutines:
- psir_to_vpsi: [ 1.043E-02, 8, 21.35%]
Subroutines:
- apply_potential_lr_bounds: [ 9.872E-03, 8, 94.65%]
- orbital_basis_associate: [ 7.438E-05, 1, 0.15%]
- daub_to_isf: [ 2.496E-02, 8, 6.24%]
- LDiagHam: [ 6.851E-03, 1, 1.71%]
- check_linear_and_create_Lzd: [ 1.257E-03, 1, 0.31%]
- NonLocalHamiltonianApplication: [ 1.087E-03, 1, 0.27%]
Subroutines:
- atom_projector: [ 4.037E-04, 2, 37.14%]
Subroutines:
- crtproj: [ 3.028E-04, 2, 75.01%]
- orbital_basis_associate: [ 7.897E-05, 1, 7.27%]
- local_potential_dimensions: [ 2.057E-04, 3, 0.05%]
- deallocate_work_arrays_sumrho: [ 1.086E-04, 1, 0.03%]
- initialize_work_arrays_sumrho: [ 8.927E-05, 1, 0.02%]
- full_local_potential: [ 6.645E-05, 1, 0.02%]
- SynchronizeHamiltonianApplication: [ 1.804E-05, 1, 0.00%]
- preconditionall2: [ 0.298, 10, 9.41%]
Subroutines:
- precondition_preconditioner: [ 8.735E-02, 50, 29.31%]
Subroutines:
- prec_diag: [ 8.165E-02, 50, 93.48%]
- calculate_rmr_new: [ 2.798E-02, 300, 9.39%]
- compress_forstandard: [ 1.280E-02, 350, 4.29%]
- finalise_precond_residue: [ 1.502E-03, 50, 0.50%]
- NonLocalHamiltonianApplication: [ 0.244, 11, 7.70%]
Subroutines:
- atom_projector: [ 0.203, 22, 83.21%]
Subroutines:
- crtproj: [ 0.200, 22, 98.38%]
- orbital_basis_associate: [ 7.821E-04, 11, 0.32%]
- daub_to_isf: [ 0.158, 55, 4.97%]
- system_initialization: [ 0.152, 1, 4.79%]
Subroutines:
- pkernel_set: [ 0.130, 1, 85.60%]
Subroutines:
- mpi_environment_set: [ 1.627E-05, 1, 0.01%]
- createWavefunctionsDescriptors: [ 2.176E-03, 1, 1.43%]
Subroutines:
- fill_logrid: [ 1.882E-04, 2, 8.65%]
- segkeys: [ 1.310E-04, 2, 6.02%]
- num_segkeys: [ 6.667E-05, 2, 3.06%]
- createProjectorsArrays: [ 1.970E-03, 1, 1.30%]
Subroutines:
- localize_projectors: [ 3.041E-04, 1, 15.44%]
Subroutines:
- fill_logrid: [ 1.101E-04, 4, 36.21%]
- num_segkeys: [ 8.109E-05, 4, 26.66%]
- set_wfd_to_wfd: [ 1.631E-04, 2, 8.28%]
Subroutines:
- init_tolr: [ 9.121E-05, 2, 55.92%]
- fill_logrid: [ 1.066E-04, 4, 5.41%]
- segkeys: [ 9.551E-05, 4, 4.85%]
- transform_keyglob_to_keygloc: [ 8.327E-05, 4, 4.23%]
- allocate_arrays: [ 8.077E-05, 1, 4.10%]
- gaussian_basis_from_psp: [ 3.932E-05, 1, 2.00%]
- nullify_structure: [ 1.577E-05, 1, 0.80%]
- orbital_basis_associate: [ 7.075E-05, 1, 0.05%]
- mpi_environment_set: [ 2.706E-05, 1, 0.02%]
- kswfn_post_treatments: [ 0.117, 1, 3.68%]
Subroutines:
- Electrostatic_Solver: [ 4.524E-02, 1, 38.67%]
Subroutines:
- apply_kernel: [ 4.347E-02, 1, 96.09%]
Subroutines:
- G_PoissonSolver: [ 4.070E-02, 1, 93.64%]
- calculate_dipole_moment: [ 3.421E-02, 1, 29.24%]
- daub_to_isf: [ 1.492E-02, 5, 12.75%]
- calculate_forces: [ 3.409E-03, 1, 2.91%]
Subroutines:
- nonlocal_forces: [ 1.813E-03, 1, 53.17%]
Subroutines:
- atom_projector: [ 1.313E-03, 8, 72.43%]
Subroutines:
- crtproj: [ 1.029E-03, 8, 78.41%]
- local_forces: [ 1.481E-03, 1, 43.43%]
- rhocore_forces: [ 1.499E-05, 1, 0.44%]
- deallocate_work_arrays_sumrho: [ 1.051E-04, 1, 0.09%]
- initialize_work_arrays_sumrho: [ 9.186E-05, 1, 0.08%]
- orbital_basis_associate: [ 8.129E-05, 1, 0.07%]
- createEffectiveIonicPotential: [ 7.749E-02, 1, 2.44%]
Subroutines:
- createIonicPotential: [ 7.745E-02, 1, 99.94%]
Subroutines:
- Electrostatic_Solver: [ 6.985E-02, 1, 90.18%]
Subroutines:
- apply_kernel: [ 6.825E-02, 1, 97.71%]
Subroutines:
- G_PoissonSolver: [ 6.418E-02, 1, 94.04%]
- timing_dump_results: [ 1.666E-03, 2, 0.05%]
- deallocate_work_arrays_sumrho: [ 1.243E-03, 11, 0.04%]
- initialize_work_arrays_sumrho: [ 1.158E-03, 11, 0.04%]
- full_local_potential: [ 8.629E-04, 11, 0.03%]
- IonicEnergyandForces: [ 5.133E-04, 1, 0.02%]
Subroutines:
- vdwcorrection_calculate_energy: [ 2.188E-05, 1, 4.26%]
- vdwcorrection_calculate_forces: [ 1.581E-05, 1, 3.08%]
- SynchronizeHamiltonianApplication: [ 2.722E-04, 11, 0.01%]
- interaction_multipoles_ions: [ 1.312E-04, 1, 0.00%]
- ionic_energy_of_external_charges: [ 5.234E-05, 1, 0.00%]
- potential_from_charge_multipoles: [ 1.835E-05, 1, 0.00%]
- timing_dump_results: [ 7.660E-04, 1, 0.02%]
- bigdft_init: [ 0.713, 1, 18.13%]
Subroutines:
- mpi_environment_set: [ 7.590E-05, 1, 0.01%]
- run_objects_init: [ 4.323E-02, 1, 1.10%]
Subroutines:
- set_run_objects: [ 2.204E-02, 1, 50.98%]
Subroutines:
- inputs_from_dict: [ 2.197E-02, 1, 99.68%]
Subroutines:
- input_keys_fill_all: [ 9.360E-03, 1, 42.61%]
Subroutines:
- input_keys_init: [ 5.172E-03, 1, 55.26%]
- PS_input_dict: [ 8.858E-04, 1, 9.46%]
- input_keys_dump: [ 5.086E-03, 1, 23.15%]
- atomic_data_set_from_dict: [ 3.365E-03, 1, 15.32%]
- psp_dict_fill_all: [ 9.859E-04, 1, 4.49%]
- astruct_set_from_dict: [ 4.273E-04, 1, 1.94%]
- psp_dict_analyse: [ 2.290E-04, 1, 1.04%]
- allocateBasicArraysInputLin: [ 7.826E-05, 1, 0.36%]
- kpt_input_analyse: [ 4.855E-05, 1, 0.22%]
- atomic_gamma_from_dict: [ 2.668E-05, 1, 0.12%]
- occupation_set_from_dict: [ 2.611E-05, 1, 0.12%]
- input_analyze: [ 1.795E-05, 1, 0.08%]
- read_n_orbitals: [ 1.721E-05, 1, 0.08%]
- astruct_file_merge_to_dict: [ 1.736E-02, 1, 40.16%]
- read_input_dict_from_files: [ 1.218E-04, 1, 0.28%]
CPU parallelism:
MPI tasks : 1
OMP threads : 8
Report timestamp : 2016-12-02 08:53:41.913
2 angstroemd0 -1.98842958295531673E+01 (Ha) Geometry + metaData forces
periodic 7.00000000000000000E+00 7.00000000000000000E+00 7.00000000000000000E+00
N 0.00000000000000000E+00 0.00000000000000000E+00 0.00000000000000000E+00
N 0.00000000000000000E+00 0.00000000000000000E+00 1.11498999595642090E+00
forces
N 0.00000000000000000E+00 0.00000000000000000E+00 5.62611962577510491E-02
N 0.00000000000000000E+00 0.00000000000000000E+00 -5.62611962577510630E-02
#---------------------------------------------------------------------- Minimal input file
#This file indicates the minimal set of input variables which has to be given to perform
#the run. The code would produce the same output if this file is used as input.
posinp:
units: angstroem
cell: [ 7.0, 7.0, 7.0]
positions:
- N: [0.0, 0.0, 0.0]
- N: [0.0, 0.0, 1.114989995956421]
properties:
format: xyz
source: posinp.xyz
psolver:
environment:
gammaS: water
alphaS: water
betaV: water
---
INIT: # % , Time (s)
Classes:
Flib LowLevel : [ 7.2, 3.69E-02]
Communications : [ 0.0, 3.81E-06]
BLAS-LAPACK : [ 0.9, 4.81E-03]
PS Computation : [ 1.3, 6.82E-03]
Potential : [ 2.4, 1.20E-02]
Convolutions : [ 22.3, 0.11]
Other : [ 16.7, 8.53E-02]
Initialization : [ 12.5, 6.41E-02]
Total : [ 63.4, 0.51]
Categories: #Ordered by time consumption
ionic_energy:
Data : [ 16.5, 8.45E-02]
Class : Other
Info : Miscellaneous
ApplyLocPotKin:
Data : [ 13.0, 6.64E-02]
Class : Convolutions
Info : OpenCL ported
wavefunction:
Data : [ 11.9, 6.10E-02]
Class : Initialization
Info : Miscellaneous
Rho_comput:
Data : [ 9.3, 4.76E-02]
Class : Convolutions
Info : OpenCL ported
Init to Zero:
Data : [ 5.1, 2.61E-02]
Class : Flib LowLevel
Info : Memset of storage space
Exchange-Correlation:
Data : [ 2.4, 1.20E-02]
Class : Potential
Info : Operations needed to construct local XC potential
Array allocations:
Data : [ 1.1, 5.86E-03]
Class : Flib LowLevel