From 703f63e55105981f23a492aa0ba1da9f6d97b63f Mon Sep 17 00:00:00 2001
From: "Himanen, Lauri (himanel1)" <lauri.himanen@aalto.fi>
Date: Mon, 8 Feb 2016 22:27:04 +0200
Subject: [PATCH] Added unit tests, updated readmes, updated gitignore.
---
.gitignore | 8 +-
test/examples/Si_bulk8-RESTART.wfn | Bin 14132 -> 0 bytes
test/examples/Si_bulk8-RESTART.wfn.bak-1 | Bin 14132 -> 0 bytes
test/examples/Si_bulk_energy_force.inp | 63 --
test/examples/Si_bulk_energy_force.out | 760 -----------------------
5 files changed, 5 insertions(+), 826 deletions(-)
delete mode 100644 test/examples/Si_bulk8-RESTART.wfn
delete mode 100644 test/examples/Si_bulk8-RESTART.wfn.bak-1
delete mode 100644 test/examples/Si_bulk_energy_force.inp
delete mode 100644 test/examples/Si_bulk_energy_force.out
diff --git a/.gitignore b/.gitignore
index 7d4e30c..e79b289 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,4 +1,6 @@
-cp2kparser.egg-info
*.pyc
-nomadtoolkit/nomadtoolkit/metaviewer/frontend/static/frontend/node_modules
-nomadtoolkit/nomadtoolkit/metaviewer/frontend/static/frontend/bower_components
+*.inp
+*.wfn
+test/examples/BASIS_SET
+test/examples/GTH_POTENTIALS
+parser/parser-cp2k/cp2kparser.egg-info
diff --git a/test/examples/Si_bulk8-RESTART.wfn b/test/examples/Si_bulk8-RESTART.wfn
deleted file mode 100644
index 51352fc1f4e1c3dd50ec6357065b7910a8139073..0000000000000000000000000000000000000000
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diff --git a/test/examples/Si_bulk_energy_force.inp b/test/examples/Si_bulk_energy_force.inp
deleted file mode 100644
index 316166b..0000000
--- a/test/examples/Si_bulk_energy_force.inp
+++ /dev/null
@@ -1,63 +0,0 @@
-&GLOBAL
- PROJECT Si_bulk8
- RUN_TYPE ENERGY_FORCE
- PRINT_LEVEL MEDIUM
-&END GLOBAL
-&FORCE_EVAL
- METHOD Quickstep
- &SUBSYS
- &KIND Si
- ELEMENT Si
- BASIS_SET DZVP-GTH-PADE
- POTENTIAL GTH-PADE-q4
- &END KIND
- &CELL
- A 5.430697500 0.000000000 0.000000000
- B 0.000000000 5.430697500 0.000000000
- C 0.000000000 0.000000000 5.430697500
- &END CELL
- &COORD
- Si 0.000000000 0.000000000 0.000000000
- Si 0.000000000 2.715348700 2.715348700
- Si 2.715348700 2.715348700 0.000000000
- Si 2.715348700 0.000000000 2.715348700
- Si 4.073023100 1.357674400 4.073023100
- Si 1.357674400 1.357674400 1.357674400
- Si 1.357674400 4.073023100 4.073023100
- Si 4.073023100 4.073023100 1.357674400
- &END COORD
- &END SUBSYS
- &DFT
- BASIS_SET_FILE_NAME BASIS_SET
- POTENTIAL_FILE_NAME GTH_POTENTIALS
- &QS
- EPS_DEFAULT 1.0E-10
- &END QS
- &MGRID
- NGRIDS 4
- CUTOFF 300
- REL_CUTOFF 60
- &END MGRID
- &XC
- &XC_FUNCTIONAL PADE
- &END XC_FUNCTIONAL
- &END XC
- &SCF
- SCF_GUESS ATOMIC
- EPS_SCF 1.0E-7
- MAX_SCF 300
- &DIAGONALIZATION ON
- ALGORITHM STANDARD
- &END DIAGONALIZATION
- &MIXING T
- METHOD BROYDEN_MIXING
- ALPHA 0.4
- NBROYDEN 8
- &END MIXING
- &END SCF
- &END DFT
- &PRINT
- &FORCES ON
- &END FORCES
- &END PRINT
-&END FORCE_EVAL
diff --git a/test/examples/Si_bulk_energy_force.out b/test/examples/Si_bulk_energy_force.out
deleted file mode 100644
index 70c39df..0000000
--- a/test/examples/Si_bulk_energy_force.out
+++ /dev/null
@@ -1,760 +0,0 @@
- DBCSR| Multiplication driver SMM
- DBCSR| Multrec recursion limit 512
- DBCSR| Multiplication stack size 1000
- DBCSR| Multiplication size stacks 3
- DBCSR| Use subcommunicators T
- DBCSR| Use MPI combined types F
- DBCSR| Use MPI memory allocation T
- DBCSR| Use Communication thread T
- DBCSR| Communication thread load 87
-
-
- **** **** ****** ** PROGRAM STARTED AT 2016-02-04 10:13:38.137
- ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM STARTED BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 30677
- **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
- ab-base/parsers/cp2k/test/examples
-
- CP2K| version string: CP2K version 2.6.2
- CP2K| source code revision number: svn:15893
- CP2K| is freely available from http://www.cp2k.org/
- CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200
- CP2K| Program compiled on lauri-Lenovo-Z50-70
- CP2K| Program compiled for Linux-x86-64-gfortran_basic
- CP2K| Input file name Si_bulk_energy_force.inp
-
- GLOBAL| Force Environment number 1
- GLOBAL| Basis set file name BASIS_SET
- GLOBAL| Geminal file name BASIS_GEMINAL
- GLOBAL| Potential file name GTH_POTENTIALS
- GLOBAL| MM Potential file name MM_POTENTIAL
- GLOBAL| Coordinate file name __STD_INPUT__
- GLOBAL| Method name CP2K
- GLOBAL| Project name Si_bulk8
- GLOBAL| Preferred FFT library FFTW3
- GLOBAL| Preferred diagonalization lib. SL
- GLOBAL| Run type ENERGY_FORCE
- GLOBAL| All-to-all communication in single precision F
- GLOBAL| FFTs using library dependent lengths F
- GLOBAL| Global print level MEDIUM
- GLOBAL| Total number of message passing processes 1
- GLOBAL| Number of threads for this process 1
- GLOBAL| This output is from process 0
-
- MEMORY| system memory details [Kb]
- MEMORY| rank 0 min max average
- MEMORY| MemTotal 8070384 8070384 8070384 8070384
- MEMORY| MemFree 1463328 1463328 1463328 1463328
- MEMORY| Buffers 870024 870024 870024 870024
- MEMORY| Cached 3864964 3864964 3864964 3864964
- MEMORY| Slab 674124 674124 674124 674124
- MEMORY| SReclaimable 635132 635132 635132 635132
- MEMORY| MemLikelyFree 6833448 6833448 6833448 6833448
-
-
- *** Fundamental physical constants (SI units) ***
-
- *** Literature: B. J. Mohr and B. N. Taylor,
- *** CODATA recommended values of the fundamental physical
- *** constants: 2006, Web Version 5.1
- *** http://physics.nist.gov/constants
-
- Speed of light in vacuum [m/s] 2.99792458000000E+08
- Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
- Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
- Planck constant (h) [J*s] 6.62606896000000E-34
- Planck constant (h-bar) [J*s] 1.05457162825177E-34
- Elementary charge [C] 1.60217648700000E-19
- Electron mass [kg] 9.10938215000000E-31
- Electron g factor [ ] -2.00231930436220E+00
- Proton mass [kg] 1.67262163700000E-27
- Fine-structure constant 7.29735253760000E-03
- Rydberg constant [1/m] 1.09737315685270E+07
- Avogadro constant [1/mol] 6.02214179000000E+23
- Boltzmann constant [J/K] 1.38065040000000E-23
- Atomic mass unit [kg] 1.66053878200000E-27
- Bohr radius [m] 5.29177208590000E-11
-
- *** Conversion factors ***
-
- [u] -> [a.u.] 1.82288848426455E+03
- [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
- [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
- [a.u.] -> [s] 2.41888432650478E-17
- [a.u.] -> [fs] 2.41888432650478E-02
- [a.u.] -> [J] 4.35974393937059E-18
- [a.u.] -> [N] 8.23872205491840E-08
- [a.u.] -> [K] 3.15774647902944E+05
- [a.u.] -> [kJ/mol] 2.62549961709828E+03
- [a.u.] -> [kcal/mol] 6.27509468713739E+02
- [a.u.] -> [Pa] 2.94210107994716E+13
- [a.u.] -> [bar] 2.94210107994716E+08
- [a.u.] -> [atm] 2.90362800883016E+08
- [a.u.] -> [eV] 2.72113838565563E+01
- [a.u.] -> [Hz] 6.57968392072181E+15
- [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
- [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
-
-
- CELL_TOP| Volume [angstrom^3]: 160.165
- CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
- CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
- CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
- CELL_TOP| Angle (b,c), alpha [degree]: 90.000
- CELL_TOP| Angle (a,c), beta [degree]: 90.000
- CELL_TOP| Angle (a,b), gamma [degree]: 90.000
- CELL_TOP| Numerically orthorhombic: YES
-
- GENERATE| Preliminary Number of Bonds generated: 0
- GENERATE| Achieved consistency in connectivity generation.
-
- CELL| Volume [angstrom^3]: 160.165
- CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431
- CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431
- CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431
- CELL| Angle (b,c), alpha [degree]: 90.000
- CELL| Angle (a,c), beta [degree]: 90.000
- CELL| Angle (a,b), gamma [degree]: 90.000
- CELL| Numerically orthorhombic: YES
-
- CELL_REF| Volume [angstrom^3]: 160.165
- CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431
- CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431
- CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431
- CELL_REF| Angle (b,c), alpha [degree]: 90.000
- CELL_REF| Angle (a,c), beta [degree]: 90.000
- CELL_REF| Angle (a,b), gamma [degree]: 90.000
- CELL_REF| Numerically orthorhombic: YES
-
- *******************************************************************************
- *******************************************************************************
- ** **
- ** ##### ## ## **
- ** ## ## ## ## ## **
- ** ## ## ## ###### **
- ** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
- ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
- ** ## ## ## ## ## ## ## #### ### ## ###### ###### **
- ** ## ### ## ## ## ## ## ## ## ## ## ## **
- ** ####### ##### ## ##### ## ## #### ## ##### ## **
- ** ## ## **
- ** **
- ** ... make the atoms dance **
- ** **
- ** Copyright (C) by CP2K Developers Group (2000 - 2014) **
- ** **
- *******************************************************************************
-
- DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
- DFT| Multiplicity 1
- DFT| Number of spin states 1
- DFT| Charge 0
- DFT| Self-interaction correction (SIC) NO
- DFT| Cutoffs: density 1.000000E-10
- DFT| gradient 1.000000E-10
- DFT| tau 1.000000E-10
- DFT| cutoff_smoothing_range 0.000000E+00
- DFT| XC density smoothing NONE
- DFT| XC derivatives PW
- FUNCTIONAL| ROUTINE=NEW
- FUNCTIONAL| PADE:
- FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
-
- QS| Method: GPW
- QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
- QS| Number of grid levels: 4
- QS| Density cutoff [a.u.]: 150.0
- QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
- QS| 2) grid level 50.0
- QS| 3) grid level 16.7
- QS| 4) grid level 5.6
- QS| Grid level progression factor: 3.0
- QS| Relative density cutoff [a.u.]: 30.0
- QS| Consistent realspace mapping and integration
- QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
- QS| eps_filter_matrix: 0.0E+00
- QS| eps_core_charge: 1.0E-12
- QS| eps_rho_gspace: 1.0E-10
- QS| eps_rho_rspace: 1.0E-10
- QS| eps_gvg_rspace: 1.0E-05
- QS| eps_ppl: 1.0E-02
- QS| eps_ppnl: 1.0E-07
-
-
- ATOMIC KIND INFORMATION
-
- 1. Atomic kind: Si Number of atoms: 8
-
- Orbital Basis Set DZVP-GTH-PADE
-
- Number of orbital shell sets: 2
- Number of orbital shells: 5
- Number of primitive Cartesian functions: 5
- Number of Cartesian basis functions: 14
- Number of spherical basis functions: 13
- Norm type: 2
-
- Normalised Cartesian orbitals:
-
- Set Shell Orbital Exponent Coefficient
-
- 1 1 3s 1.203242 0.269412
- 0.468841 -0.102290
- 0.167986 -0.147195
- 0.057562 -0.015996
-
- 1 2 4s 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.083755
-
- 1 3 4px 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
- 1 3 4py 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
- 1 3 4pz 1.203242 0.085242
- 0.468841 -0.143473
- 0.167986 -0.083408
- 0.057562 -0.014565
-
- 1 4 5px 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
- 1 4 5py 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
- 1 4 5pz 1.203242 0.000000
- 0.468841 0.000000
- 0.167986 0.000000
- 0.057562 0.040189
-
- 2 1 3dx2 0.450000 0.406941
- 2 1 3dxy 0.450000 0.704842
- 2 1 3dxz 0.450000 0.704842
- 2 1 3dy2 0.450000 0.406941
- 2 1 3dyz 0.450000 0.704842
- 2 1 3dz2 0.450000 0.406941
-
- Potential information for GTH-PADE-q4
-
- Description: Goedecker-Teter-Hutter pseudopotential
- Goedecker et al., PRB 54, 1703 (1996)
- Hartwigsen et al., PRB 58, 3641 (1998)
- Krack, TCA 114, 145 (2005)
-
- Gaussian exponent of the core charge distribution: 2.582645
- Electronic configuration (s p d ...): 2 2
-
- Parameters of the local part of the GTH pseudopotential:
-
- rloc C1 C2 C3 C4
- 0.440000 -7.336103
-
- Parameters of the non-local part of the GTH pseudopotential:
-
- l r(l) h(i,j,l)
-
- 0 0.422738 5.906928 -1.261894
- -1.261894 3.258196
- 1 0.484278 2.727013
-
-
- MOLECULE KIND INFORMATION
-
-
- All atoms are their own molecule, skipping detailed information
-
-
- TOTAL NUMBERS AND MAXIMUM NUMBERS
-
- Total number of - Atomic kinds: 1
- - Atoms: 8
- - Shell sets: 16
- - Shells: 40
- - Primitive Cartesian functions: 40
- - Cartesian basis functions: 112
- - Spherical basis functions: 104
-
- Maximum angular momentum of- Orbital basis functions: 2
- - Local part of the GTH pseudopotential: 0
- - Non-local part of the GTH pseudopotential: 2
-
-
- MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
-
- Atom Kind Element X Y Z Z(eff) Mass
-
- 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855
- 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855
- 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855
- 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855
- 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855
- 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855
- 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855
- 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855
-
-
-
-
- SCF PARAMETERS Density guess: ATOMIC
- --------------------------------------------------------
- max_scf: 300
- max_scf_history: 0
- max_diis: 4
- --------------------------------------------------------
- eps_scf: 1.00E-07
- eps_scf_history: 0.00E+00
- eps_diis: 1.00E-01
- eps_eigval: 1.00E-05
- --------------------------------------------------------
- level_shift [a.u.]: 0.00
- --------------------------------------------------------
- Mixing method: BROYDEN_MIXING
- charge density mixing in g-space
- --------------------------------------------------------
- No outer SCF
-
- PW_GRID| Information for grid number 1
- PW_GRID| Cutoff [a.u.] 150.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -30 29 Points: 60
- PW_GRID| Bounds 2 -30 29 Points: 60
- PW_GRID| Bounds 3 -30 29 Points: 60
- PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 2
- PW_GRID| Cutoff [a.u.] 50.0
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -18 17 Points: 36
- PW_GRID| Bounds 2 -18 17 Points: 36
- PW_GRID| Bounds 3 -18 17 Points: 36
- PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 3
- PW_GRID| Cutoff [a.u.] 16.7
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -10 9 Points: 20
- PW_GRID| Bounds 2 -10 9 Points: 20
- PW_GRID| Bounds 3 -10 9 Points: 20
- PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- PW_GRID| Information for grid number 4
- PW_GRID| Cutoff [a.u.] 5.6
- PW_GRID| spherical cutoff: NO
- PW_GRID| Bounds 1 -6 5 Points: 12
- PW_GRID| Bounds 2 -6 5 Points: 12
- PW_GRID| Bounds 3 -6 5 Points: 12
- PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451
- PW_GRID| Grid span FULLSPACE
-
- POISSON| Solver PERIODIC
- POISSON| Periodicity XYZ
-
- RS_GRID| Information for grid number 1
- RS_GRID| Bounds 1 -30 29 Points: 60
- RS_GRID| Bounds 2 -30 29 Points: 60
- RS_GRID| Bounds 3 -30 29 Points: 60
-
- RS_GRID| Information for grid number 2
- RS_GRID| Bounds 1 -18 17 Points: 36
- RS_GRID| Bounds 2 -18 17 Points: 36
- RS_GRID| Bounds 3 -18 17 Points: 36
-
- RS_GRID| Information for grid number 3
- RS_GRID| Bounds 1 -10 9 Points: 20
- RS_GRID| Bounds 2 -10 9 Points: 20
- RS_GRID| Bounds 3 -10 9 Points: 20
-
- RS_GRID| Information for grid number 4
- RS_GRID| Bounds 1 -6 5 Points: 12
- RS_GRID| Bounds 2 -6 5 Points: 12
- RS_GRID| Bounds 3 -6 5 Points: 12
-
- DISTRIBUTION OF THE PARTICLES (ROWS)
- Process row Number of particles Number of matrix rows
- 0 8 -1
- Sum 8 -1
-
- DISTRIBUTION OF THE PARTICLES (COLUMNS)
- Process col Number of particles Number of matrix columns
- 0 8 -1
- Sum 8 -1
-
- DISTRIBUTION OF THE NEIGHBOR LISTS
- Total number of particle pairs: 2952
- Total number of matrix elements: 498888
- Average number of particle pairs: 2952
- Maximum number of particle pairs: 2952
- Average number of matrix element: 498888
- Maximum number of matrix elements: 498888
-
-
- DISTRIBUTION OF THE OVERLAP MATRIX
- Number of non-zero blocks: 36
- Percentage non-zero blocks: 100.00
- Average number of blocks per CPU: 36
- Maximum number of blocks per CPU: 36
- Average number of matrix elements per CPU: 6094
- Maximum number of matrix elements per CPU: 6094
-
- Number of electrons: 32
- Number of occupied orbitals: 16
- Number of molecular orbitals: 16
-
- Number of orbital functions: 104
- Number of independent orbital functions: 104
-
- Extrapolation method: initial_guess
-
- Atomic guess: The first density matrix is obtained in terms of atomic orbitals
- and electronic configurations assigned to each atomic kind
-
- Guess for atomic kind: Si
-
- Electronic structure
- Total number of core electrons 10.00
- Total number of valence electrons 4.00
- Total number of electrons 14.00
- Multiplicity not specified
- S [ 2.00 2.00] 2.00
- P [ 6.00] 2.00
-
-
- *******************************************************************************
- Iteration Convergence Energy [au]
- *******************************************************************************
- 1 0.191310 -3.618313869735
- 2 0.731569E-01 -3.691159009622
- 3 0.405574E-02 -3.699900512584
- 4 0.328704E-02 -3.699908407293
- 5 0.320845E-02 -3.699909118998
- 6 0.316809E-02 -3.699909477757
- 7 0.331859E-05 -3.699923449535
- 8 0.110258E-06 -3.699923449550
-
- Energy components [Hartree] Total Energy :: -3.699923449550
- Band Energy :: -1.012729790251
- Kinetic Energy :: 1.397012768229
- Potential Energy :: -5.096936217779
- Virial (-V/T) :: 3.648453567279
- Core Energy :: -5.703543362687
- XC Energy :: -0.980691562795
- Coulomb Energy :: 2.984311475932
- Total Pseudopotential Energy :: -7.145739758818
- Local Pseudopotential Energy :: -7.987908627736
- Nonlocal Pseudopotential Energy :: 0.842168868918
- Confinement :: 0.451836279031
-
- Orbital energies State L Occupation Energy[a.u.] Energy[eV]
-
- 1 0 2.000 -0.378230 -10.292155
-
- 1 1 2.000 -0.128135 -3.486734
-
- Re-scaling the density matrix to get the right number of electrons
- # Electrons Trace(P) Scaling factor
- 32 31.129 1.028
-
-
- SCF WAVEFUNCTION OPTIMIZATION
-
- Step Update method Time Convergence Total energy Change
- ------------------------------------------------------------------------------
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999982 0.0000000018
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000043
- Total charge density g-space grids: -0.0000000043
-
- 1 NoMix/Diag. 0.40E+00 0.8 0.75558724 -32.2320848878 -3.22E+01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999956 0.0000000044
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: -0.0000000017
- Total charge density g-space grids: -0.0000000017
-
- 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999907 0.0000000093
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000033
- Total charge density g-space grids: 0.0000000033
-
- 3 Broy./Diag. 0.40E+00 1.3 0.09691469 -31.1974003416 -5.56E-02
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999897 0.0000000103
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000042
- Total charge density g-space grids: 0.0000000042
-
- 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999888 0.0000000112
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
- 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999888 0.0000000112
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
- 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000050
- Total charge density g-space grids: 0.0000000050
-
- 7 Broy./Diag. 0.40E+00 1.4 0.00009004 -31.2977293749 -5.13E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
- 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-04
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
- 9 Broy./Diag. 0.40E+00 1.4 0.00000252 -31.2978835492 -3.81E-05
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
- 10 Broy./Diag. 0.40E+00 1.4 5.6405E-09 -31.2978852054 -1.66E-06
-
- *** SCF run converged in 10 steps ***
-
-
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
- Overlap energy of the core charge distribution: 0.00000000005320
- Self energy of the core charge distribution: -82.06393942512820
- Core Hamiltonian energy: 18.06858429706012
- Hartree energy: 42.41172824581675
- Exchange-correlation energy: -9.71425832315954
-
- Total energy: -31.29788520535767
-
-
- MULLIKEN POPULATION ANALYSIS
-
- # Atom Element Kind Atomic population Net charge
- 1 Si 1 4.000000 -0.000000
- 2 Si 1 4.000000 0.000000
- 3 Si 1 4.000000 0.000000
- 4 Si 1 4.000000 0.000000
- 5 Si 1 4.000000 0.000000
- 6 Si 1 4.000000 -0.000000
- 7 Si 1 4.000000 0.000000
- 8 Si 1 4.000000 0.000000
- # Total charge 32.000000 -0.000000
-
-
- !-----------------------------------------------------------------------------!
- Hirschfeld Charges
-
- #Atom Element Kind Ref Charge Population Net charge
- 1 Si 1 4.000 4.000 -0.000
- 2 Si 1 4.000 4.000 -0.000
- 3 Si 1 4.000 4.000 -0.000
- 4 Si 1 4.000 4.000 -0.000
- 5 Si 1 4.000 4.000 -0.000
- 6 Si 1 4.000 4.000 0.000
- 7 Si 1 4.000 4.000 -0.000
- 8 Si 1 4.000 4.000 -0.000
-
- Total Charge -0.000
- !-----------------------------------------------------------------------------!
-
- Trace(PS): 32.0000000000
- Electronic density on regular grids: -31.9999999889 0.0000000111
- Core density on regular grids: 31.9999999939 -0.0000000061
- Total charge density on r-space grids: 0.0000000051
- Total charge density g-space grids: 0.0000000051
-
-
- ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063
-
-
- ATOMIC FORCES in [a.u.]
-
- # Atom Kind Element X Y Z
- 1 1 Si 0.00000000 0.00000000 0.00000000
- 2 1 Si 0.00000000 0.00000001 0.00000001
- 3 1 Si 0.00000001 0.00000001 0.00000000
- 4 1 Si 0.00000001 0.00000000 0.00000001
- 5 1 Si -0.00000001 -0.00000001 -0.00000001
- 6 1 Si -0.00000001 -0.00000001 -0.00000001
- 7 1 Si -0.00000001 -0.00000001 -0.00000001
- 8 1 Si -0.00000001 -0.00000001 -0.00000001
- SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000
-
- -------------------------------------------------------------------------------
- - -
- - DBCSR STATISTICS -
- - -
- -------------------------------------------------------------------------------
- COUNTER CPU ACC ACC%
- number of processed stacks 11 0 0.0
- matmuls inhomo. stacks 0 0 0.0
- matmuls total 396 0 0.0
- flops 13 x 13 x 16 2141568 0 0.0
- flops total 2141568 0 0.0
- marketing flops 3807232
- -------------------------------------------------------------------------------
-
- -------------------------------------------------------------------------------
- ---- MULTIGRID INFO ----
- -------------------------------------------------------------------------------
- count for grid 1: 360 cutoff [a.u.] 150.00
- count for grid 2: 4516 cutoff [a.u.] 50.00
- count for grid 3: 7804 cutoff [a.u.] 16.67
- count for grid 4: 3048 cutoff [a.u.] 5.56
- total gridlevel count : 15728
-
- -------------------------------------------------------------------------------
- - -
- - MESSAGE PASSING PERFORMANCE -
- - -
- -------------------------------------------------------------------------------
-
- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
- MP_Group 5 0.000
- MP_Bcast 12 0.000 5. 0.21
- MP_Allreduce 171 0.000 42. 37.27
- MP_Sync 4 0.000
- MP_Alltoall 183 0.000 15743. 10992.20
- MP_Wait 264 0.000
- MP_ISend 88 0.001 13472. 1474.84
- MP_IRecv 88 0.000 13472. 12454.02
- MP_Memory 264 0.000
- -------------------------------------------------------------------------------
-
-
- -------------------------------------------------------------------------------
- - -
- - R E F E R E N C E S -
- - -
- -------------------------------------------------------------------------------
-
- CP2K version 2.6.2, the CP2K developers group (2015).
- CP2K is freely available from http://www.cp2k.org/ .
-
- Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
- PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
- Sparse matrix multiplication: The distributed block-compressed sparse
- row library.
- http://dx.doi.org/10.1016/j.parco.2014.03.012
-
-
- Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
- WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
- CP2K: atomistic simulations of condensed matter systems.
- http://dx.doi.org/10.1002/wcms.1159
-
-
- Krack, M.
- THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
- Pseudopotentials for H to Kr optimized for gradient-corrected
- exchange-correlation functionals.
- http://dx.doi.org/10.1007/s00214-005-0655-y
-
-
- VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
- Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
- QUICKSTEP: Fast and accurate density functional calculations using a
- mixed Gaussian and plane waves approach.
- http://dx.doi.org/10.1016/j.cpc.2004.12.014
-
-
- Frigo, M; Johnson, SG.
- PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
- The design and implementation of FFTW3.
- http://dx.doi.org/10.1109/JPROC.2004.840301
-
-
- Hartwigsen, C; Goedecker, S; Hutter, J.
- PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
- http://dx.doi.org/10.1103/PhysRevB.58.3641
-
-
- Lippert, G; Hutter, J; Parrinello, M.
- MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
- A hybrid Gaussian and plane wave density functional scheme.
- http://dx.doi.org/10.1080/002689797170220
-
-
- Goedecker, S; Teter, M; Hutter, J.
- PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
- Separable dual-space Gaussian pseudopotentials.
- http://dx.doi.org/10.1103/PhysRevB.54.1703
-
-
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- - -
- - T I M I N G -
- - -
- -------------------------------------------------------------------------------
- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
- MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
- CP2K 1 1.0 0.003 0.003 16.366 16.366
- qs_forces 1 2.0 0.000 0.000 16.261 16.261
- qs_energies_scf 1 3.0 0.000 0.000 14.562 14.562
- scf_env_do_scf 1 4.0 0.000 0.000 13.643 13.643
- scf_env_do_scf_inner_loop 10 5.0 0.001 0.001 13.643 13.643
- rebuild_ks_matrix 11 6.7 0.000 0.000 8.995 8.995
- qs_ks_build_kohn_sham_matrix 11 7.7 0.001 0.001 8.995 8.995
- sum_up_and_integrate 11 8.7 0.004 0.004 8.711 8.711
- integrate_v_rspace 11 9.7 8.583 8.583 8.707 8.707
- qs_ks_update_qs_env 10 6.0 0.000 0.000 7.943 7.943
- qs_rho_update_rho 11 6.0 0.000 0.000 5.934 5.934
- calculate_rho_elec 11 7.0 5.683 5.683 5.934 5.934
- qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 1.052 1.052
- build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.646 0.646
- init_scf_run 1 4.0 0.000 0.000 0.592 0.592
- scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.592 0.592
- fft_wrap_pw1pw2 120 9.8 0.001 0.001 0.547 0.547
- fft_wrap_pw1pw2_150 54 10.1 0.027 0.027 0.500 0.500
- build_core_ppnl_forces 1 4.0 0.348 0.348 0.348 0.348
- fft3d_s 121 11.7 0.339 0.339 0.348 0.348
- -------------------------------------------------------------------------------
-
- **** **** ****** ** PROGRAM ENDED AT 2016-02-04 10:13:54.586
- ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
- ** **** ****** PROGRAM RAN BY lauri
- ***** ** ** ** ** PROGRAM PROCESS ID 30677
- **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
- ab-base/parsers/cp2k/test/examples
--
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