ML LOGFILE: Difference between revisions

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== Post-processing usage ==
== Post-processing usage ==
# ERR ######################################################################
# ERR This line contains the RMSEs of the predictions with respect to ab initio results for the training data.
# ERR
# ERR nstep ......... MD time step or input structure counter
# ERR rmse_energy ... RMSE of energies (eV atom^-1)
# ERR rmse_force .... RMSE of forces (eV Angst^-1)
# ERR rmse_stress ... RMSE of stress (kB)
# ERR ######################################################################
# ERR              nstep      rmse_energy      rmse_force      rmse_stress
# ERR                  2                3                4                5
# ERR ######################################################################
ERR                    2  8.77652825E-05  1.00592308E-02  2.68800480E-02
ERR                    3  3.01865279E-05  1.06283576E-02  5.81209819E-02
ERR                    4  1.52820686E-04  1.31384993E-02  1.10439716E-01
ERR                    5  1.62739008E-04  1.74252575E-02  1.40488725E-01
ERR                    6  2.97462508E-04  2.32615279E-02  1.79092561E-01
ERR                    7  2.10891509E-04  2.79123925E-02  1.94566420E-01
ERR                    8  3.26150852E-04  3.15081244E-02  1.76637577E-01
ERR                    9  7.03479132E-04  3.42249550E-02  1.66830771E-01
ERR                    10  2.41808229E-04  3.54422133E-02  1.80246157E-01
ERR                    11  2.46299647E-04  3.70102675E-02  2.01262013E-01
ERR                    12  3.57654922E-04  3.93143970E-02  2.20533745E-01
ERR                    14  1.95974374E-04  4.31813231E-02  2.44026531E-01
ERR                    15  4.94080997E-04  4.73774930E-02  2.74308998E-01
ERR                    16  9.62150633E-04  5.07005683E-02  3.17482301E-01
ERR                    18  1.31336233E-03  5.39222716E-02  3.25526268E-01
ERR                    21  1.07020831E-03  5.67663475E-02  3.04995023E-01
ERR                    24  9.88977484E-04  6.37987961E-02  3.83686143E-01
ERR                    26  9.63361971E-04  6.81972633E-02  4.92021943E-01
ERR                    29  1.81730719E-03  7.47758864E-02  6.38563225E-01


----
----


[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:Alpha]]
[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:Alpha]]

Revision as of 15:11, 7 October 2021


Every VASP run with activated machine learning (INCAR contains ML_LMLFF = .TRUE.) will generate a file called ML_LOGFILE. In this log file a summary of settings and the development of quantities related to machine learning are presented in a compact, yet human-readable and post-processing friendly way. It complements the usual ab initio log output in the OUTCAR and OSZICAR files for machine learning VASP runs.

File layout

Memory consumption estimation

* MEMORY INFORMATION ***********************************************************************************************************************

Estimated memory consumption for ML force field generation (MB):

Persistent allocations for force field        :    516.9
|
|-- CMAT for basis                            :     20.3
|-- FMAT for basis                            :    458.5
|-- DESC for basis                            :      2.6
|-- SOAP matrix                               :      2.3

Persistent allocations for ab initio data     :      8.1
|
|-- Ab initio data                            :      7.8
|-- Ab initio data (new)                      :      0.3

Temporary allocations for sparsification      :    460.9
|
|-- SVD matrices                              :     28.0

Other temporary allocations                   :     15.5
|
|-- Descriptors                               :      4.7
|-- Regression                                :      6.5
|-- Prediction                                :      4.2

Total memory consumption                      :   1001.4

********************************************************************************************************************************************

Machine learning setup

* MACHINE LEARNING SETTINGS ****************************************************************************************************************

This section lists the available machine-learning related settings with a short description, their
selected values and the INCAR tags. The column between the value and the INCAR tag may contain a
"state indicator" highlighting the origin of the value. Here is a list of possible indicators:

 *     : (empty) Tag was not provided in the INCAR file, a default value was chosen automatically.
 * (I) : Value was provided in the INCAR file.
 * (i) : Value was provided in the INCAR file, deprecated tag.
 * (!) : A value found in the INCAR file was overwritten by the contents of the ML_FF file.
 * (?) : The value for this tag was never set (please report this to the VASP developers).

Tag values with associated units are given here in Angstrom/eV, if not specified otherwise.

Please refer to the VASP online manual for a detailed description of available INCAR tags.


General settings
--------------------------------------------------------------------------------------------------------------------------------------------
Machine learning operation mode                                                                       :             0 (I) ML_ISTART


Descriptor settings
--------------------------------------------------------------------------------------------------------------------------------------------
Radial descriptors:
-------------------
Cutoff radius of radial descriptors                                                                   :   5.00000E+00     ML_RCUT1
Gaussian width for broadening the atomic distribution for radial descriptors                          :   5.00000E-01     ML_SION1
Number of radial basis functions for atomic distribution for radial descriptors                       :             8     ML_MRB1

Angular descriptors:
--------------------
Cutoff radius of angular descriptors                                                                  :   5.00000E+00     ML_RCUT2
Gaussian width for broadening the atomic distribution for angular descriptors                         :   5.00000E-01     ML_SION2
Number of radial basis functions for atomic distribution for angular descriptors                      :             8     ML_MRB2
Maximum angular momentum quantum number of spherical harmonics used to expand atomic distributions    :             4     ML_LMAX2
... 

Existing ab initio data

* AVAILABLE AB INITIO DATA *****************************************************************************************************************

Number of stored (maximum) ab initio structures:       114 (     1500)
 * System   1 :       114 , name: "Si cubic diamond 2x2x2 super cell"
 * System   2 :         0 , name: "Si cubic diamond 2x2x2 super cell"
Maximum number of atoms per element:
 * Element Si :        64

********************************************************************************************************************************************

Main loop

Header

* MAIN LOOP ********************************************************************************************************************************

# STATUS ###############################################################
# STATUS This line describes the overall status of each step.
# STATUS 
# STATUS nstep ..... MD time step or input structure counter
# STATUS state ..... One-word description of step action
# STATUS             - "accurate"  (1) : Errors are low, force field is used
# STATUS             - "threshold" (2) : Errors exceeded threshold, structure is sampled from ab initio
# STATUS             - "learning"  (3) : Stored configurations are used for training force field
# STATUS             - "critical"  (4) : Errors are high, ab initio sampling and learning is enforced
# STATUS             - "predict"   (5) : Force field is used in prediction mode only, no error checking
# STATUS is ........ Integer representation of above one-word description (integer in parenthesis)
# STATUS doabin .... Perform ab initio calculation (T/F)
# STATUS iff ....... Force field available (T/F, False after startup hints to possible convergence problems)
# STATUS nsample ... Number of steps since last reference structure collection (sample = T)
# STATUS ngenff .... Number of steps since last force field generation (genff = T)
# STATUS ###############################################################
# STATUS            nstep     state is doabin    iff   nsample    ngenff
# STATUS                2         3  4      5      6         7         8
# STATUS ###############################################################

Body

--------------------------------------------------------------------------------
STATUS                 82 learning   3      T      T         0        72
LCONF                  82 Si      1222      1228
SPRSC                  82       129       129 Si      1228      1224
REGR                   82    1    1   1.27238822E+00   5.73175466E-02   7.83203623E-12 
REGR                   82    1    2   1.28510216E+00   5.73084508E-02   7.75332075E-12 
REGRF                  82    1    3   1.29486873E+00   5.73015362E-02   7.69391276E-12    2.23430718E+16   5.75166077E+09
STDAB                  82   1.28851006E-01   1.02791005E+00   1.07081172E+01
ERR                    82   1.21269596E-02   2.35740491E-01   4.40365370E+00
CFE                    82   2.71935242E-01   2.20681769E-01   7.30391193E-01
LASTE                  82   1.63070075E-02   2.66475855E-01   7.17595981E+00
BEE                    82   4.72039040E-05   1.03291046E-01   3.02999592E-02   9.56824349E-02   6.23077315E-01   4.66683801E-01
THRHIST                82    1   8.45535075E-02
THRHIST                82    2   8.99995395E-02
THRHIST                82    3   9.42765991E-02
THRHIST                82    4   9.37027237E-02
THRHIST                82    5   9.78682111E-02
THRHIST                82    6   1.02991465E-01
THRHIST                82    7   1.04972577E-01
THRHIST                82    8   1.02574658E-01
THRHIST                82    9   9.68150073E-02
THRHIST                82   10   8.90700596E-02
THRUPD                 82   9.54674570E-02   9.56824349E-02   6.60216623E-02   1.06906899E-02
BEEF                   82   4.58511233E-05   9.95065359E-02   2.94732909E-02   9.56824349E-02   6.03276708E-01   4.51396163E-01
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
STATUS                 63 accurate   1      F      T         3        53
BEEF                   63   4.67236540E-05   1.09788403E-01   2.90204790E-02   9.56824349E-02   6.29349214E-01   4.74949548E-01
--------------------------------------------------------------------------------

Timing information

* TIMING INFORMATION ***********************************************************************************************************************

Program part                                         system clock (sec)       cpu time (sec)
---------------------------------------------------|--------------------|-------------------
Setup (file I/O, parameters,...)                   |              0.242 |              0.240
Descriptor and design matrix                       |             10.540 |             10.536
Sparsification of configurations                   |              9.183 |              9.177
Regression                                         |             14.778 |             14.770
Prediction                                         |             32.461 |             32.450
---------------------------------------------------|--------------------|-------------------
TOTAL                                              |             67.204 |             67.173

********************************************************************************************************************************************

Post-processing usage

# ERR ######################################################################
# ERR This line contains the RMSEs of the predictions with respect to ab initio results for the training data.
# ERR 
# ERR nstep ......... MD time step or input structure counter
# ERR rmse_energy ... RMSE of energies (eV atom^-1)
# ERR rmse_force .... RMSE of forces (eV Angst^-1)
# ERR rmse_stress ... RMSE of stress (kB)
# ERR ######################################################################
# ERR               nstep      rmse_energy       rmse_force      rmse_stress
# ERR                   2                3                4                5
# ERR ######################################################################
ERR                     2   8.77652825E-05   1.00592308E-02   2.68800480E-02
ERR                     3   3.01865279E-05   1.06283576E-02   5.81209819E-02
ERR                     4   1.52820686E-04   1.31384993E-02   1.10439716E-01
ERR                     5   1.62739008E-04   1.74252575E-02   1.40488725E-01
ERR                     6   2.97462508E-04   2.32615279E-02   1.79092561E-01
ERR                     7   2.10891509E-04   2.79123925E-02   1.94566420E-01
ERR                     8   3.26150852E-04   3.15081244E-02   1.76637577E-01
ERR                     9   7.03479132E-04   3.42249550E-02   1.66830771E-01
ERR                    10   2.41808229E-04   3.54422133E-02   1.80246157E-01
ERR                    11   2.46299647E-04   3.70102675E-02   2.01262013E-01
ERR                    12   3.57654922E-04   3.93143970E-02   2.20533745E-01
ERR                    14   1.95974374E-04   4.31813231E-02   2.44026531E-01
ERR                    15   4.94080997E-04   4.73774930E-02   2.74308998E-01
ERR                    16   9.62150633E-04   5.07005683E-02   3.17482301E-01
ERR                    18   1.31336233E-03   5.39222716E-02   3.25526268E-01
ERR                    21   1.07020831E-03   5.67663475E-02   3.04995023E-01
ERR                    24   9.88977484E-04   6.37987961E-02   3.83686143E-01
ERR                    26   9.63361971E-04   6.81972633E-02   4.92021943E-01
ERR                    29   1.81730719E-03   7.47758864E-02   6.38563225E-01