ML_LOGFILE 0.2.5
 
 
* MEMORY INFORMATION ***********************************************************************************************************************
 
Estimated memory consumption for ML force field generation (MB):
 
Persistent allocations for force field        :     35.9
|
|-- CMAT for basis                            :      4.7
|-- SINV for basis                            :      2.4
|-- FMAT for basis                            :     21.6
|-- DESC for basis                            :      0.9
|-- DESC product matrix                       :      1.2
 
Persistent allocations for ab initio data     :      0.2
|
|-- Ab initio data                            :      0.2
|-- Ab initio data (new)                      :      0.0
 
Temporary allocations for sparsification      :     22.8
|
|-- SVD matrices                              :     22.8
 
Other temporary allocations                   :      8.6
|
|-- Descriptors                               :      2.4
|-- Regression                                :      3.7
|-- Prediction                                :      2.5
 
Total memory consumption                      :     68.7
 
********************************************************************************************************************************************
 
 
* 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 or ML_AB 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 in strings (supertag)                                                 :         train (I) ML_MODE                 
Machine learning operation mode                                                                       :             1     ML_ISTART               
Machine learning force field type                                                                     :        kernel     ML_TYPE                 
Controls the verbosity of the output at each MD step when machine learning is used                    :             1     ML_OUTPUT_MODE          
Sets the output frequency of file output (only relevant for ML_MODE = run)                            :             1     ML_OUTBLOCK             
Precontraction of weights for fast execution, but no Bayesian error estimation                        :             F     ML_LFAST                
Enable experimental VASPml C++ library, requires build with -Dlibvaspml                               :             F     ML_LIB                  
Inside VASPml, use C++ Parallel Algorithms code path                                                  :           off     ML_PALGO                
Number of MPI tasks sharing memory segments when using MPI shared memory (-Duse_shmem)                :            -1     ML_NCSHMEM              
 
 
Descriptor settings
--------------------------------------------------------------------------------------------------------------------------------------------
Radial descriptors:
-------------------
Cutoff radius of radial descriptors                                                                   :   8.00000E+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                       :            12     ML_MRB1                 
 
Angular descriptors:
--------------------
Descriptor type (standard, linear-scaling with element types, ...)                                    :             0     ML_DESC_TYPE            
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    :             3     ML_LMAX2                
Angular filtering enabled                                                                             :             T     ML_LAFILT2              
Angular filtering parameter a_FILT                                                                    :   2.00000E-03     ML_AFILT2               
Angular filtering function type                                                                       :             2     ML_IAFILT2              
Enable sparsification of angular descriptors                                                          :             F     ML_LSPARSDES            
Number of highest eigenvalues relevant in the sparsification algorithm of the angular descriptors     :             5     ML_NRANK_SPARSDES       
Desired ratio of selected to all descriptors resulting from the angular descriptor sparsification     :   5.00000E-01     ML_RDES_SPARSDES        
Specifies whether self-interactions are substracted or not                                            :             T     ML_LSIC                 
Basis set type for angular descriptor                                                                 :             0     ML_BASIS_TYPE2          
 
 
Kernel settings
--------------------------------------------------------------------------------------------------------------------------------------------
Weight of radial descriptors in the kernel (the angular counterpart is chosen so that the sum is 1.0) :   1.00000E-01     ML_W1                   
Power of the polynomial kernel                                                                        :             4     ML_NHYP                 
Specifies whether super-vector is used for kernel or not                                              :             T     ML_LSUPERVEC            
 
 
Error estimation
--------------------------------------------------------------------------------------------------------------------------------------------
Enable automatic updating of the Bayesian error estimation threshold during on-the-fly training       :             0 (I) ML_ICRITERIA            
Decides whether update of threshold is done in the same MD step or the next MD step                   :             1     ML_IUPDATE_CRITERIA     
Bayesian error estimation threshold (initial or static value depending on other settings)             :   5.00000E-03 (I) ML_CTIFOR               
Scaling factor for ML_CTIFOR. The interval 0<ML_SCLC_CTIFOR<1 increases num. of local configurations  :   6.00000E-01     ML_SCLC_CTIFOR          
Standard error parameter required for the automatic update of the Bayesian error estimation threshold :   4.00000E-01     ML_CSIG                 
Slope parameter required for the automatic update of the Bayesian error estimation threshold          :   2.00000E-01     ML_CSLOPE               
Additional parameter controlling the update of the Bayesian error estimation threshold                :   0.00000E+00     ML_CX                   
Factor controlling the occurence of enforced first principle calculations                             :   1.00000E+00 (I) ML_CDOUB                
Decides what to use for learning criterion. 0: Bayesian error estimate; 1: Spilling factor            :             0     ML_CALGO                
Time steps between error estimations (prediction modes only)                                          :             1     ML_ESTBLOCK             
Maximum allowed spilling factor, higher values trigger graceful exit (fast prediction mode only)      :   9.00000E-01     ML_SF_LIMIT             
 
 
Sparsification and regression
--------------------------------------------------------------------------------------------------------------------------------------------
Threshold for the CUR algorithm used in the sparsification of local reference configurations          :   1.00000E-09     ML_EPS_LOW              
Convergence criterion for the optimization of parameters within the Bayesian linear regression        :   1.00000E-15     ML_EPS_REG              
If ML_MB is exceeded do not stop but instead discard older local reference configurations             :             T     ML_LBASIS_DISCARD       
Linear regression algorithm                                                                           :             1     ML_IALGO_LINREG         
Leverage scoring calculation mode (for sparsification of local configurations)                        :             1     ML_ISVD                 
Time dependency of regularization parameters                                                          :             2     ML_IREG                 
Initial regularization parameter (noise, reversed and squared)                                        :   1.00000E+00     ML_SIGV0                
Initial regularization parameter (precision, reversed and squared)                                    :   1.00000E+00     ML_SIGW0                
Decides whether CMAT is saved so it does not have to be calculated at each evidence approx. step      :             T     ML_SAVECMAT             
 
 
Weighting and sampling
--------------------------------------------------------------------------------------------------------------------------------------------
Scaling weight for total energies in the training data                                                :   1.00000E+00     ML_WTOTEN               
Scaling weight for forces in the training data                                                        :   1.00000E+00     ML_WTIFOR               
Scaling weight for stresses in the training data                                                      :   1.00000E+00     ML_WTSIF                
Number of estimated errors stored to determine the threshold for the Bayesian error                   :            10     ML_MHIS                 
Minimum number of MD steps between potential training samples                                         :             1 (I) ML_NMDINT               
Weighting method for energies, forces and stresses                                                    :             3     ML_IWEIGHT              
Use also structure names for distinction into groups for weighting                                    :             F     ML_LUSE_NAMES           
 
 
Static array sizes
--------------------------------------------------------------------------------------------------------------------------------------------
Maximum number of local reference configurations of the ML force field                                :           256 (I) ML_MB                   
Maximum number of local reference configurations in memory (max. buffer size before sparsification)   :           384
Minimum number of local reference configurations required (otherwise training is blocked)             :             3     ML_MB_MIN               
Maximum number of structures stored for training                                                      :           128 (I) ML_MCONF                
Maximum number of configurations stored temporarily as training candidates                            :             8 (I) ML_MCONF_NEW            
 
 
Special features
--------------------------------------------------------------------------------------------------------------------------------------------
Enable heat flux calculation (output written to ML_HEAT)                                              :             F     ML_LHEAT                
Enable thermodynamic integration (t.i.)                                                               :             F     ML_LCOUPLE              
Number of atoms whose interaction is controlled by the t.i. coupling parameter                        :             0     ML_NATOM_COUPLED        
List of atoms whose interaction is controlled by the t.i. coupling parameter                          :             0     SIZE( ML_ICOUPLE )
Thermodynamic integration coupling parameter                                                          :   1.00000E+00     ML_RCOUPLE              
Model functions enabled for thermodynamic integration                                                 :             F     ML_LEMPPOT              
 
 
Reference energies
--------------------------------------------------------------------------------------------------------------------------------------------
Scaling mode of energies                                                                              :             2     ML_ISCALE_TOTEN         
List of reference energies of isolated atoms for each species in the system                           :             1     SIZE( ML_EATOM_REF )
                                                                                           Element Si :   0.00000E+00     ML_EATOM_REF(1)
 
 
Input/output options
--------------------------------------------------------------------------------------------------------------------------------------------
Enable output of kin. and pot. energy for each atom at each MD time step (written to ML_EATOM)        :             F     ML_LEATOM               
 
********************************************************************************************************************************************
 
 
* AVAILABLE AB INITIO DATA *****************************************************************************************************************
 
Bayesian error threshold (CTIFOR) present for all structures:  T
Number of stored (maximum) ab initio structures:        13 (      120)
 * System   1 :        13 , Elements: Si 16 
New System: Si 16 
 
********************************************************************************************************************************************
 
 
* 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             - "predfast"  (6) : Prediction mode only, no error checking, no error estimates
# STATUS             - "interval"  (7) : Errors exceeded threshold, but too close to last sampling (ML_NMDINT)
# 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 ###############################################################
 
# MSG ######################################################################################################################################
# MSG This line shows text messages regarding noticeable events in the current step.
# MSG 
# MSG nstep ..... MD time step or input structure counter
# MSG mtype ..... Message type, one of the following:
# MSG             - "info"    : General information, not necessarily requiring any user action.
# MSG             - "warning" : Notes about unexpected events, please check log file carefully.
# MSG message ... Actual message.
# MSG ######################################################################################################################################
# MSG               nstep     mtype                                                                                                  message
# MSG                   2         3                                                                                                        4
# MSG ######################################################################################################################################
 
# STDAB ####################################################################
# STDAB This line contains the standard deviation of the collected ab initio reference data.
# STDAB 
# STDAB nstep ........ MD time step or input structure counter
# STDAB std_energy ... Standard deviation in energy (eV atom^-1)
# STDAB std_force .... Standard deviation in forces (eV Angst^-1)
# STDAB std_stress ... Standard deviation in stress (kB)
# STDAB ####################################################################
# STDAB             nstep       std_energy        std_force       std_stress
# STDAB                 2                3                4                5
# STDAB ####################################################################
 
# 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 ######################################################################
 
# NORME ####################################################################
# NORME Contains the normalized root mean square error (NRMSE) (standard
# NORME deviation in the the training set data is used for normalization).
# NORME Expressed in percent, i.e., NRMSE = 100% * RMSE / STDDEV.
# NORME 
# NORME nstep .......... MD time step or input structure counter
# NORME nrmse_energy ... NRMSE of energies (%)
# NORME nrmse_force .... NRMSE of forces (%)
# NORME nrmse_stress ... NRMSE of stress (%)
# NORME ####################################################################
# NORME             nstep     nrmse_energy      nrmse_force     nrmse_stress
# NORME                 2                3                4                5
# NORME ####################################################################
 
# ERPS ######################################
# ERPS This line contains contributions to the force RMSE for each atomic species.
# ERPS 
# ERPS NOTE: If this quantity cannot be computed for a particular species at this
# ERPS       step the corresponding columns will be filled with "NaN". This occurs
# ERPS       if the force field contains more species than the current structure.
# ERPS 
# ERPS nstep ........ MD time step or input structure counter
# ERPS el ........... Element symbol
# ERPS rmse_force ... RMSE of forces for specific element (eV Angst^-1)
# ERPS ######################################
# ERPS              nstep el       rmse_force
# ERPS                  2  3                4
# ERPS ######################################
 
# NEPS ######################################
# NEPS Contains the normalized root mean square error (NRMSE) of forces per atomic
# NEPS species (standard deviation in the the training set data is used for
# NEPS normalization). Expressed in percent, i.e., NRMSE = 100% * RMSE / STDDEV.
# NEPS 
# NEPS NOTE: If this quantity cannot be computed for a particular species at this
# NEPS       step the corresponding columns will be filled with "NaN". This occurs
# NEPS       if the force field contains more species than the current structure.
# NEPS 
# NEPS nstep ......... MD time step or input structure counter
# NEPS el ............ Element symbol
# NEPS nrmse_force ... Force NRMSE for specific element (%)
# NEPS ######################################
# NEPS              nstep el      nrmse_force
# NEPS                  2  3                4
# NEPS ######################################
 
# LASTE ####################################################################
# LASTE This line contains the RMSEs of the predictions with respect to ab initio results for the last configuration in the training data.
# LASTE 
# LASTE nstep ......... MD time step or input structure counter
# LASTE last_energy ... RMSE of energy for last configuration (eV atom^-1)
# LASTE last_force .... RMSE of forces for last configuration (eV Angst^-1)
# LASTE last_stress ... RMSE of stress for last configuration (kB)
# LASTE ####################################################################
# LASTE             nstep      last_energy       last_force      last_stress
# LASTE                 2                3                4                5
# LASTE ####################################################################
 
# LASTNE ###################################################################
# LASTNE Contains the normalized root mean square error (NRMSE) of the most recently
# LASTNE added structure (standard deviation in the the training set data is used
# LASTNE for normalization). Expressed in percent, i.e., NRMSE = 100% * RMSE / STDDEV.
# LASTNE 
# LASTNE nstep .......... MD time step or input structure counter
# LASTNE nrmse_energy ... Mean relative error of energy
# LASTNE nrmse_force .... Mean relative error of force
# LASTNE nrmse_stress ... Mean relative error of stress
# LASTNE ###################################################################
# LASTNE            nstep     nrsme_energy      nrsme_force     nrsme_stress
# LASTNE                2                3                4                5
# LASTNE ###################################################################
 
# CFE ######################################################################
# CFE This line contains errors on forces with respect to ab initio results for the current structure.
# CFE 
# CFE nstep .......... MD time step or input structure counter
# CFE cur_for_mae .... Mean absolute error of forces (eV Angst^-1)
# CFE cur_for_rmse ... Root mean square error of forces (eV Angst^-1)
# CFE cur_for_maxe ... Maximum error of forces (eV Angst^-1)
# CFE ######################################################################
# CFE               nstep      cur_for_mae     cur_for_rmse     cur_for_maxe
# CFE                   2                3                4                5
# CFE ######################################################################
 
# THRHIST #####################################
# THRHIST This line contains the last ML_MHIS entries of the Bayesian errors of the forces for training structures.
# THRHIST Entries are listed from newest to oldest, i.e. the most recent addition is listed first.
# THRHIST 
# THRHIST nstep ... MD time step or input structure counter
# THRHIST nhis .... Number of the Bayesian error of the force in the history
# THRHIST behis ... Bayesian error of the force (eV Angst^-1)
# THRHIST #####################################
# THRHIST           nstep nhis            behis
# THRHIST               2    3                4
# THRHIST #####################################
 
# THRUPD ####################################################################################
# THRUPD This line contains the new and old threshold for the maximum Bayesian error of forces.
# THRUPD 
# THRUPD nstep ......... MD time step or input structure counter
# THRUPD ctifor_prev ... Previous threshold for the maximum Bayesian error of forces (eV Angst^-1)
# THRUPD ctifor_new .... New threshold for the maximum Bayesian error of forces (eV Angst^-1)
# THRUPD std_sig ....... Standard deviation of the collected Bayesion errors of forces (eV Angst^-1)
# THRUPD slope_sig ..... Slope of the collected Bayesian errors of forces
# THRUPD ####################################################################################
# THRUPD            nstep      ctifor_prev       ctifor_new          std_sig        slope_sig
# THRUPD                2                3                4                5                6
# THRUPD ####################################################################################
 
# REGR ################################################################################################
# REGR This line contains results for each step of linear regression before the last step.
# REGR 
# REGR nstep ......... MD time step or input structure counter
# REGR linreg ........ Linear regression method (ML_IALGO_LINREG)
# REGR ite ........... Number of iteration
# REGR sigma_w_sqr ... Square of sigma_w (precision parameter) in evidence approximation
# REGR sigma_v_sqr ... Square of sigma_v (noise parameter) in evidence approximation
# REGR regratio ...... Ratio between (sigma_v_sqr/sigma_w_sqr) and the highest eigenvalue (wmax)
# REGR error.......... 0.5 times squared norm of vector containing combined errors of force field
# REGR ################################################################################################
# REGR              nstep linr  ite      sigma_w_sqr      sigma_v_sqr         regratio            error
# REGR                  2    3    4                5                6                7                8
# REGR ################################################################################################
 
# REGRF #################################################################################################################################
# REGRF This line contains results of the last step of linear regression.
# REGRF 
# REGRF nstep ......... MD time step or input structure counter
# REGRF linreg ........ Linear regression method (ML_IALGO_LINREG)
# REGRF ite ........... Number of iteration
# REGRF sigma_w_sqr ... Square of sigma_w (precision parameter) in evidence approximation
# REGRF sigma_v_sqr ... Square of sigma_v (noise parameter) in evidence approximation
# REGRF regratio ...... Ratio between (sigma_v_sqr/sigma_w_sqr) and the highest eigenvalue (wmax)
# REGRF error.......... 0.5 times squared norm of vector containing combined errors of force field
# REGRF wratio ........ Ratio between the highest (wmax) and lowest (wmin) eigenvalue/singular value (wmax/wmin)
# REGRF wmax .......... Highest eigenvalue/singular value (wmax)
# REGRF #################################################################################################################################
# REGRF             nstep linr  ite      sigma_w_sqr      sigma_v_sqr         regratio            error           wratio             wmax
# REGRF                 2    3    4                5                6                7                8                9               10
# REGRF #################################################################################################################################
 
# BEE #########################################################################################################################
# BEE This line shows the Bayesian error estimations and the current threshold criterion,
# BEE immediately before re-training the force field.
# BEE 
# BEE nstep ............ MD time step or input structure counter
# BEE bee_energy ....... Bayesian error estimate of energy per atom (eV atom^-1)
# BEE bee_max_force .... Bayesian error estimate of forces (max) (eV Angst^-1)
# BEE bee_ave_force .... Bayesian error estimate of forces (average) (kB)
# BEE threshold ........ Current value of threshold criterion (eV Angst^-1)
# BEE bee_max_stress ... Bayesian error estimate of stresses (max) (kB)
# BEE bee_ave_stress ... Bayesian error estimate of stresses (average) (kB)
# BEE #########################################################################################################################
# BEE               nstep       bee_energy    bee_max_force    bee_ave_force        threshold   bee_max_stress   bee_ave_stress
# BEE                   2                3                4                5                6                7                8
# BEE #########################################################################################################################
 
# BEEF ########################################################################################################################
# BEEF This line shows the Bayesian error estimations and the current threshold criterion.
# BEEF 
# BEEF nstep ............ MD time step or input structure counter
# BEEF bee_energy ....... Bayesian error estimate of energy per atom (eV atom^-1)
# BEEF bee_max_force .... Bayesian error estimate of forces (max) (eV Angst^-1)
# BEEF bee_ave_force .... Bayesian error estimate of forces (average) (kB)
# BEEF threshold ........ Current value of threshold criterion (eV Angst^-1)
# BEEF bee_max_stress ... Bayesian error estimate of stresses (max) (kB)
# BEEF bee_ave_stress ... Bayesian error estimate of stresses (average) (kB)
# BEEF ########################################################################################################################
# BEEF              nstep       bee_energy    bee_max_force    bee_ave_force        threshold   bee_max_stress   bee_ave_stress
# BEEF                  2                3                4                5                6                7                8
# BEEF ########################################################################################################################
 
# BEPS #######################################################
# BEPS This line shows the contributions to Bayesian force error estimation
# BEPS for each atomic species, immediately before re-training the force field.
# BEPS 
# BEPS NOTE: If this quantity cannot be computed for a particular species at this
# BEPS       step the corresponding columns will be filled with "NaN". This occurs
# BEPS       if the force field contains more species than the current structure.
# BEPS 
# BEPS nstep ............ MD time step or input structure counter
# BEPS el ............... Element symbol
# BEPS bee_max_force .... Bayesian error estimate of forces (max) for specific element (eV Angst^-1)
# BEPS bee_ave_force .... Bayesian error estimate of forces (average) for specific element (kB)
# BEPS #######################################################
# BEPS              nstep el    bee_max_force    bee_ave_force
# BEPS                  2  3                4                5
# BEPS #######################################################
 
# BEFPS ######################################################
# BEFPS This line shows the contributions to Bayesian force error estimation
# BEFPS for each atomic species.
# BEFPS 
# BEFPS NOTE: If this quantity cannot be computed for a particular species at this
# BEFPS       step the corresponding columns will be filled with "NaN". This occurs
# BEFPS       if the force field contains more species than the current structure.
# BEFPS 
# BEFPS nstep ............ MD time step or input structure counter
# BEFPS el ............... Element symbol
# BEFPS bee_max_force .... Bayesian error estimate of forces (max) for specific element (eV Angst^-1)
# BEFPS bee_ave_force .... Bayesian error estimate of forces (average) for specific element (kB)
# BEFPS ######################################################
# BEFPS             nstep el    bee_max_force    bee_ave_force
# BEFPS                 2  3                4                5
# BEFPS ######################################################
 
# SF #########################################################################################################
# SF This line shows the spilling factor,
# SF immediately before re-training the force field.
# SF 
# SF nstep ....... MD time step or input structure counter
# SF sfmax ....... Maximal spilling factor among atoms
# SF sfmin ....... Minimal spilling factor among atoms
# SF sfmean ...... Mean value of spilling factor
# SF sfvar ....... Variance of spilling factor
# SF threshold ... Value of threshold criterion for learning
# SF #########################################################################################################
# SF                nstep            sfmax            sfmin           sfmean            sfvar        threshold
# SF                    2                3                4                5                6                7
# SF #########################################################################################################
 
# SFF ########################################################################################################
# SFF This line shows the spilling factor.
# SFF 
# SFF nstep ....... MD time step or input structure counter
# SFF sfmax ....... Maximal spilling factor among atoms
# SFF sfmin ....... Minimal spilling factor among atoms
# SFF sfmean ...... Mean value of spilling factor
# SFF sfvar ....... Variance of spilling factor
# SFF threshold ... Value of threshold criterion for learning
# SFF ########################################################################################################
# SFF               nstep            sfmax            sfmin           sfmean            sfvar        threshold
# SFF                   2                3                4                5                6                7
# SFF ########################################################################################################
 
# SPFPS ######################################################
# SPFPS This line shows contributions to the spilling factor for each
# SPFPS atomic species, immediately before re-training the force field.
# SPFPS 
# SPFPS NOTE: If this quantity cannot be computed for a particular species at this
# SPFPS       step the corresponding columns will be filled with "NaN". This occurs
# SPFPS       if the force field contains more species than the current structure.
# SPFPS 
# SPFPS nstep .... MD time step or input structure counter
# SPFPS el ....... Element symbol
# SPFPS sfmax .... Spilling factor (max) over all atoms of specific element
# SPFPS sfmean ... Spilling factor (mean) over all atoms of specific element
# SPFPS ######################################################
# SPFPS             nstep el            sfmax           sfmean
# SPFPS                 2  3                4                5
# SPFPS ######################################################
 
# SPFFPS #####################################################
# SPFFPS This line shows contributions to the spilling factor for each
# SPFFPS atomic species.
# SPFFPS 
# SPFFPS NOTE: If this quantity cannot be computed for a particular species at this
# SPFFPS       step the corresponding columns will be filled with "NaN". This occurs
# SPFFPS       if the force field contains more species than the current structure.
# SPFFPS 
# SPFFPS nstep .... MD time step or input structure counter
# SPFFPS el ....... Element symbol
# SPFFPS sfmax .... Spilling factor (max) over all atoms of specific element
# SPFFPS sfmean ... Spilling factor (mean) over all atoms of specific element
# SPFFPS #####################################################
# SPFFPS            nstep el            sfmax           sfmean
# SPFFPS                2  3                4                5
# SPFFPS #####################################################
 
# DCOUPLE ################################
# DCOUPLE This line shows the derivative of the Hamiltonian with respect to coupling constant (dH/dlambda).
# DCOUPLE 
# DCOUPLE nstep .......... MD time step or input structure counter
# DCOUPLE der_H_lambda ... dH/dlambda
# DCOUPLE ################################
# DCOUPLE           nstep     der_H_lambda
# DCOUPLE               2                3
# DCOUPLE ################################
 
# FFOUT #########################################
# FFOUT This line shows the date and time of creation of the ML_FFN file.
# FFOUT The same string is written to the header of the ML_FFN file, which
# FFOUT simplifies the task of identifying later which ML_LOGFILE belongs
# FFOUT to which ML_FF(N).
# FFOUT 
# FFOUT nstep ............... MD time step or input structure counter
# FFOUT creation_datetime ... Date and time of ML_FFN creation
# FFOUT #########################################
# FFOUT             nstep       creation_datetime
# FFOUT                 2                       3
# FFOUT #########################################
 
# LCONF ########################################
# LCONF This line shows the number of local configurations
# LCONF which were sampled from ab initio reference calculations.
# LCONF 
# LCONF nstep ...... MD time step or input structure counter
# LCONF el ......... Element symbol
# LCONF nlrc_old ... Previous number of local reference configurations for this element
# LCONF nlrc_new ... Current number of local reference configurations for this element
# LCONF ########################################
# LCONF             nstep el  nlrc_old  nlrc_new
# LCONF                 2  3         4         5
# LCONF ########################################
 
# SPRSC ############################################################
# SPRSC This line shows the results of sparsification regarding the number
# SPRSC of reference structures and local reference configurations.
# SPRSC 
# SPRSC nstep ....... MD time step or input structure counter
# SPRSC nstr_prev ... Number of reference structures before sparsification
# SPRSC nstr_spar ... Number of reference structures after sparsification
# SPRSC el .......... Element symbol
# SPRSC nlrc_prev ... Number of local reference configurations before sparsification for this element
# SPRSC nlrc_spar ... Number of local reference configurations after sparsification for this element
# SPRSC ############################################################
# SPRSC             nstep nstr_prev nstr_spar el nlrc_prev nlrc_spar
# SPRSC                 2         3         4  5         6         7
# SPRSC ############################################################
 
# NDESC ########################################
# NDESC This line shows the number of radial and angular descriptors for each element.
# NDESC 
# NDESC nstep ....... MD time step or input structure counter
# NDESC descrad ..... Number of radial descriptors
# NDESC el .......... Element symbol
# NDESC descang ..... Number of angular descriptors for a given element type
# NDESC ########################################
# NDESC             nstep   descrad el   descang
# NDESC                 2         3  4         5
# NDESC ########################################
 
# NDESC_SIC ##########################
# NDESC_SIC This line shows the number of self-interaction  
# NDESC_SIC correction (SIC) terms for the angular descriptor.
# NDESC_SIC 
# NDESC_SIC nstep ....... MD time step or input structure counter
# NDESC_SIC el .......... Element symbol
# NDESC_SIC descsic ..... Number of SIC descriptors for a given element type
# NDESC_SIC ##########################
# NDESC_SIC         nstep el   descsic
# NDESC_SIC             2  3         4
# NDESC_SIC ##########################
 
********************************************************************************************************************************************
--------------------------------------------------------------------------------
STATUS                  0  learning  3      T      F         0         0
SPRSC                   0        13        13 Si        65        62
REGR                    0    1    1   8.24753798E-01   3.93756240E-02   5.96984793E-11   1.38718628E+01
REGR                    0    1    2   7.14231534E+00   1.01181555E-02   1.77142378E-12   3.53721010E+00
REGR                    0    1    3   2.76437898E+01   3.84227331E-03   1.73800418E-13   1.32796888E+00
REGR                    0    1    4   1.06745114E+02   2.31984856E-03   2.71751389E-14   7.93626191E-01
REGR                    0    1    5   3.42320982E+02   1.64428146E-03   6.00624141E-15   5.56955117E-01
REGR                    0    1    6   9.62752875E+02   1.23358917E-03   1.60219683E-15   4.14156893E-01
REGR                    0    1    7   1.22077215E+03   9.76280176E-04   1.00000000E-15   3.25010940E-01
REGR                    0    1    8   1.12064944E+03   8.96209686E-04   1.00000000E-15   2.97311584E-01
REGRF                   0    1    9   1.12009022E+03   8.95762471E-04   1.00000000E-15   2.97163223E-01   2.60590489E+16   7.99723496E+08
NDESC                   0        12 Si       113
NDESC_SIC               0 Si       113
STDAB                   0   2.71365065E-02   7.93111071E-01   7.69506329E+00
ERR                     0   4.15906748E-04   1.85935684E-02   3.03078254E-01
ERPS                    0 Si   1.85935684E-02
NORME                   0            1.533            2.390            5.485
NEPS                    0 Si            2.390
BEEF                    0   0.00000000E+00   0.00000000E+00   0.00000000E+00   5.00000000E-03   0.00000000E+00   0.00000000E+00
BEFPS                   0 Si   0.00000000E+00   0.00000000E+00
SFF                     0   0.00000000E+00   0.00000000E+00   0.00000000E+00   0.00000000E+00   5.00000000E-03
SPFFPS                  0 Si   0.00000000E+00   0.00000000E+00
--------------------------------------------------------------------------------
STATUS                  1  critical  4      T      T         0         1
LCONF                   1 Si        62        78
SPRSC                   1        14        14 Si        78        66
REGR                    1    1    1   6.75805618E+02   6.66314988E-04   1.00000000E-15   2.38793983E-01
REGR                    1    1    2   7.06680413E+02   6.96756195E-04   1.00000000E-15   2.50183367E-01
REGRF                   1    1    3   7.06391036E+02   6.96470881E-04   1.00000000E-15   2.50080920E-01   5.05133200E+16   9.85956568E+08
NDESC                   1        12 Si       113
NDESC_SIC               1 Si       113
STDAB                   1   2.61625425E-02   7.99621652E-01   7.59149898E+00
ERR                     1   3.55241595E-04   1.62907305E-02   2.79507581E-01
ERPS                    1 Si   1.62907305E-02
NORME                   1            1.358            2.076            4.975
NEPS                    1 Si            2.076
CFE                     1   9.44036069E-03   7.62725400E-03   3.12730749E-02
LASTE                   1   2.66754791E-04   8.61952093E-03   1.60368836E-01
LASTNE                  1            1.020            1.197            2.773
BEE                     1   1.58092058E-05   8.53054968E-03   3.90089168E-03   5.00000000E-03   1.17904771E-01   9.08711247E-02
BEPS                    1 Si   8.53054968E-03   3.90089168E-03
SF                      1   4.02796388E-07   1.23249007E-07   2.31246711E-07   6.12165673E-15   5.00000000E-03
SPFPS                   1 Si   4.02796388E-07   2.31246711E-07
FFOUT                   1 2026-11-12T18:48:21.173
BEEF                    1   1.27825518E-05   6.97111590E-03   3.21503982E-03   5.00000000E-03   5.67719379E-02   4.31380446E-02
BEFPS                   1 Si   6.97111590E-03   3.21503982E-03
SFF                     1   1.79510038E-07   1.19957444E-09   6.64180290E-08   3.40831903E-15   5.00000000E-03
SPFFPS                  1 Si   1.79510038E-07   6.64180290E-08
--------------------------------------------------------------------------------
STATUS                  2  critical  4      T      T         0         1
LCONF                   2 Si        66        82
SPRSC                   2        15        15 Si        82        66
REGR                    2    1    1   5.58369415E+02   6.31577223E-04   1.00000000E-15   2.44077435E-01
REGRF                   2    1    2   5.71994824E+02   6.46989059E-04   1.00000000E-15   2.50336829E-01  -7.55659984E+15   1.13110999E+09
NDESC                   2        12 Si       113
NDESC_SIC               2 Si       113
STDAB                   2   2.52827249E-02   8.05821422E-01   7.48360720E+00
ERR                     2   3.45846448E-04   1.57836351E-02   2.68711854E-01
ERPS                    2 Si   1.57836351E-02
NORME                   2            1.368            1.987            4.872
NEPS                    2 Si            1.987
CFE                     2   8.83287418E-03   6.72590695E-03   3.02658108E-02
LASTE                   2   2.97661157E-04   8.71108452E-03   1.89013516E-01
LASTNE                  2            1.177            1.184            2.706
BEE                     2   1.28305051E-05   6.94044982E-03   3.22278716E-03   5.00000000E-03   5.45577952E-02   4.42503762E-02
BEPS                    2 Si   6.94044982E-03   3.22278716E-03
SF                      2   1.93174275E-07   4.41080061E-10   6.87309467E-08   3.52532372E-15   5.00000000E-03
SPFPS                   2 Si   1.93174275E-07   6.87309467E-08
FFOUT                   2 2026-11-12T18:48:42.119
BEEF                    2   1.12427532E-05   6.16029189E-03   2.89413522E-03   5.00000000E-03   4.81448274E-02   3.73062536E-02
BEFPS                   2 Si   6.16029189E-03   2.89413522E-03
SFF                     2   2.07755825E-07   4.27092806E-11   7.04626948E-08   5.27422237E-15   5.00000000E-03
SPFFPS                  2 Si   2.07755825E-07   7.04626948E-08
--------------------------------------------------------------------------------
STATUS                  3  critical  4      T      T         0         1
LCONF                   3 Si        66        82
SPRSC                   3        16        16 Si        82        66
REGR                    3    1    1   4.47698694E+02   5.75815984E-04   1.00000000E-15   2.38490783E-01
REGRF                   3    1    2   4.60299352E+02   5.92022554E-04   1.00000000E-15   2.45463928E-01   3.26637029E+17   1.28616856E+09
NDESC                   3        12 Si       113
NDESC_SIC               3 Si       113
STDAB                   3   2.44841924E-02   8.11543903E-01   7.37314295E+00
ERR                     3   3.22527604E-04   1.50950931E-02   2.58217012E-01
ERPS                    3 Si   1.50950931E-02
NORME                   3            1.317            1.889            4.723
NEPS                    3 Si            1.889
CFE                     3   9.00773782E-03   6.62153862E-03   3.21000007E-02
LASTE                   3   2.96025657E-04   8.63708723E-03   2.33851649E-01
LASTNE                  3            1.209            1.154            3.081
BEE                     3   1.13320789E-05   6.18155185E-03   2.90145442E-03   5.00000000E-03   4.62493356E-02   3.87637571E-02
BEPS                    3 Si   6.18155185E-03   2.90145442E-03
SF                      3   2.33502643E-07   3.80421905E-09   7.33648183E-08   5.51692942E-15   5.00000000E-03
SPFPS                   3 Si   2.33502643E-07   7.33648183E-08
FFOUT                   3 2026-11-12T18:49:03.059
BEEF                    3   1.01150202E-05   5.63948077E-03   2.65949833E-03   5.00000000E-03   4.22529720E-02   3.37336172E-02
BEFPS                   3 Si   5.63948077E-03   2.65949833E-03
SFF                     3   1.52841610E-07   3.15047322E-10   6.00988492E-08   1.82676629E-15   5.00000000E-03
SPFFPS                  3 Si   1.52841610E-07   6.00988492E-08
--------------------------------------------------------------------------------
STATUS                  4  critical  4      T      T         0         1
LCONF                   4 Si        66        82
SPRSC                   4        17        17 Si        82        66
REGR                    4    1    1   3.75934563E+02   5.45796965E-04   1.00000000E-15   2.41399325E-01
REGRF                   4    1    2   3.85428255E+02   5.59580291E-04   1.00000000E-15   2.47702467E-01  -1.53870700E+17   1.45184034E+09
NDESC                   4        12 Si       113
NDESC_SIC               4 Si       113
STDAB                   4   2.37561003E-02   8.16652519E-01   7.26094621E+00
ERR                     4   3.13234710E-04   1.46933613E-02   2.54059531E-01
ERPS                    4 Si   1.46933613E-02
NORME                   4            1.319            1.820            4.666
NEPS                    4 Si            1.820
CFE                     4   9.01688244E-03   6.85076770E-03   2.84597999E-02
LASTE                   4   2.92332273E-04   8.83262044E-03   2.54875219E-01
LASTNE                  4            1.231            1.167            3.524
BEE                     4   1.00536752E-05   5.63869152E-03   2.66774225E-03   5.00000000E-03   4.11461154E-02   3.53322524E-02
BEPS                    4 Si   5.63869152E-03   2.66774225E-03
SF                      4   1.58833346E-07   7.44553086E-09   6.37146388E-08   2.14493230E-15   5.00000000E-03
SPFPS                   4 Si   1.58833346E-07   6.37146388E-08
FFOUT                   4 2026-11-12T18:49:23.983
BEEF                    4   9.29317135E-06   5.24385586E-03   2.48760075E-03   5.00000000E-03   3.84931898E-02   3.18647490E-02
BEFPS                   4 Si   5.24385586E-03   2.48760075E-03
SFF                     4   3.03091814E-07   2.94269289E-08   1.18184259E-07   6.46378090E-15   5.00000000E-03
SPFFPS                  4 Si   3.03091814E-07   1.18184259E-07
--------------------------------------------------------------------------------
STATUS                  5  critical  4      T      T         0         1
LCONF                   5 Si        66        82
SPRSC                   5        18        18 Si        82        66
REGR                    5    1    1   3.30491594E+02   5.37703183E-04   1.00000000E-15   2.52587731E-01
REGRF                   5    1    2   3.38417066E+02   5.50597765E-04   1.00000000E-15   2.58856022E-01  -8.18891509E+17   1.62697990E+09
NDESC                   5        12 Si       113
NDESC_SIC               5 Si       113
STDAB                   5   2.30893505E-02   8.21042166E-01   7.14747137E+00
ERR                     5   3.00971535E-04   1.43650391E-02   2.53700553E-01
ERPS                    5 Si   1.43650391E-02
NORME                   5            1.304            1.772            4.747
NEPS                    5 Si            1.772
CFE                     5   9.11899035E-03   7.01101530E-03   2.89941985E-02
LASTE                   5   2.81721611E-04   8.96499428E-03   2.95186968E-01
LASTNE                  5            1.220            1.171            4.602
BEE                     5   9.27047621E-06   5.24850639E-03   2.49884160E-03   5.00000000E-03   4.01398543E-02   3.36561271E-02
BEPS                    5 Si   5.24850639E-03   2.49884160E-03
SF                      5   3.06191274E-07   3.05373837E-08   1.18644234E-07   6.36056847E-15   5.00000000E-03
SPFPS                   5 Si   3.06191274E-07   1.18644234E-07
FFOUT                   5 2026-11-12T18:49:44.920
BEEF                    5   8.66716704E-06   4.99475164E-03   2.40049334E-03   5.00000000E-03   3.75288068E-02   3.08996898E-02
BEFPS                   5 Si   4.99475164E-03   2.40049334E-03
SFF                     5   1.66769542E-07   7.37945705E-09   7.05202190E-08   2.71109058E-15   5.00000000E-03
SPFFPS                  5 Si   1.66769542E-07   7.05202190E-08
--------------------------------------------------------------------------------
STATUS                  6  accurate  1      F      T         1         1
BEEF                    6   8.61788763E-06   4.97198003E-03   2.41432941E-03   5.00000000E-03   4.01987773E-02   3.29575202E-02
BEFPS                   6 Si   4.97198003E-03   2.41432941E-03
SFF                     6   1.85818716E-07   6.09456330E-09   7.44343780E-08   3.18157349E-15   5.00000000E-03
SPFFPS                  6 Si   1.85818716E-07   7.44343780E-08
--------------------------------------------------------------------------------
STATUS                  7  accurate  1      F      T         2         2
BEEF                    7   8.64996742E-06   4.98501485E-03   2.43293413E-03   5.00000000E-03   4.54124618E-02   3.58272122E-02
BEFPS                   7 Si   4.98501485E-03   2.43293413E-03
SFF                     7   1.73332045E-07   3.03633119E-10   7.66887123E-08   3.31290406E-15   5.00000000E-03
SPFFPS                  7 Si   1.73332045E-07   7.66887123E-08
--------------------------------------------------------------------------------
STATUS                  8  critical  4      T      T         0         3
LCONF                   8 Si        66        82
SPRSC                   8        19        19 Si        82        67
REGR                    8    1    1   3.06156737E+02   5.63080437E-04   1.00000000E-15   2.80153207E-01
REGRF                   8    1    2   3.14442488E+02   5.78319509E-04   1.00000000E-15   2.87948704E-01   3.41995718E+17   1.83919009E+09
NDESC                   8        12 Si       113
NDESC_SIC               8 Si       113
STDAB                   8   2.24803050E-02   8.23546029E-01   7.02531826E+00
ERR                     8   3.18581014E-04   1.40650553E-02   2.69044635E-01
ERPS                    8 Si   1.40650553E-02
NORME                   8            1.417            1.707            5.185
NEPS                    8 Si            1.707
CFE                     8   9.75297715E-03   7.84117327E-03   3.09918602E-02
LASTE                   8   2.79636092E-04   8.30852902E-03   3.84640727E-01
LASTNE                  8            1.244            1.070            8.427
BEE                     8   8.70025199E-06   5.04080177E-03   2.45619884E-03   5.00000000E-03   5.17809408E-02   3.96528520E-02
BEPS                    8 Si   5.04080177E-03   2.45619884E-03
SF                      8   1.80330863E-07   5.62786595E-10   8.13025089E-08   3.27113163E-15   5.00000000E-03
SPFPS                   8 Si   1.80330863E-07   8.13025089E-08
FFOUT                   8 2026-11-12T18:50:17.261
BEEF                    8   8.28743243E-06   4.87930680E-03   2.39682825E-03   5.00000000E-03   4.38632346E-02   3.48379038E-02
BEFPS                   8 Si   4.87930680E-03   2.39682825E-03
SFF                     8   2.74763780E-07   1.92029370E-09   7.88520517E-08   5.48492242E-15   5.00000000E-03
SPFFPS                  8 Si   2.74763780E-07   7.88520517E-08
--------------------------------------------------------------------------------
STATUS                  9  accurate  1      F      T         1         1
BEEF                    9   8.35717260E-06   4.92692706E-03   2.42049682E-03   5.00000000E-03   4.99113766E-02   3.84094644E-02
BEFPS                   9 Si   4.92692706E-03   2.42049682E-03
SFF                     9   2.77645860E-07   9.23386023E-09   8.37212865E-08   5.22119442E-15   5.00000000E-03
SPFFPS                  9 Si   2.77645860E-07   8.37212865E-08
--------------------------------------------------------------------------------
STATUS                 10  accurate  1      F      T         2         2
BEEF                   10   8.35244935E-06   4.98114209E-03   2.44909283E-03   5.00000000E-03   5.72210021E-02   4.30071565E-02
BEFPS                  10 Si   4.98114209E-03   2.44909283E-03
SFF                    10   2.78510413E-07   3.11239767E-09   8.94018352E-08   5.91988679E-15   5.00000000E-03
SPFFPS                 10 Si   2.78510413E-07   8.94018352E-08
--------------------------------------------------------------------------------
STATUS                 11  critical  4      T      T         0         3
LCONF                  11 Si        67        83
SPRSC                  11        20        20 Si        83        67
REGR                   11    1    1   2.99231912E+02   6.08644627E-04   1.00000000E-15   3.19597984E-01
REGRF                  11    1    2   3.06388689E+02   6.23201676E-04   1.00000000E-15   3.27451335E-01  -2.03500457E+16   2.03402312E+09
NDESC                  11        12 Si       113
NDESC_SIC              11 Si       113
STDAB                  11   2.19303469E-02   8.23620284E-01   6.89410789E+00
ERR                    11   3.48014959E-04   1.45017562E-02   2.76821568E-01
ERPS                   11 Si   1.45017562E-02
NORME                  11            1.587            1.757            5.428
NEPS                   11 Si            1.757
CFE                    11   8.35583665E-03   6.99332578E-03   2.65452499E-02
LASTE                  11   2.66394232E-04   7.63490919E-03   3.59399884E-01
LASTNE                 11            1.215            0.999            8.306
BEE                    11   8.37781923E-06   5.04033790E-03   2.48203268E-03   5.00000000E-03   6.56031082E-02   4.85062291E-02
BEPS                   11 Si   5.04033790E-03   2.48203268E-03
SF                     11   2.96739928E-07   1.28147485E-08   9.85971581E-08   5.49081164E-15   5.00000000E-03
SPFPS                  11 Si   2.96739928E-07   9.85971581E-08
FFOUT                  11 2026-11-12T18:50:49.703
BEEF                   11   8.21379412E-06   4.90772025E-03   2.44535692E-03   5.00000000E-03   4.94929286E-02   3.81777696E-02
BEFPS                  11 Si   4.90772025E-03   2.44535692E-03
SFF                    11   2.76430821E-07   5.96073968E-10   8.42398373E-08   5.98775621E-15   5.00000000E-03
SPFFPS                 11 Si   2.76430821E-07   8.42398373E-08
--------------------------------------------------------------------------------
STATUS                 12  accurate  1      F      T         1         1
BEEF                   12   8.20451073E-06   4.96502338E-03   2.47915483E-03   5.00000000E-03   5.49819505E-02   4.17081310E-02
BEFPS                  12 Si   4.96502338E-03   2.47915483E-03
SFF                    12   2.60141374E-07   1.41581147E-09   8.38107364E-08   5.48485554E-15   5.00000000E-03
SPFFPS                 12 Si   2.60141374E-07   8.38107364E-08
--------------------------------------------------------------------------------
STATUS                 13  critical  4      T      T         0         2
LCONF                  13 Si        67        83
SPRSC                  13        21        21 Si        83        67
REGR                   13    1    1   2.77577095E+02   6.20828612E-04   1.00000000E-15   3.43260111E-01
REGRF                  13    1    2   2.82881641E+02   6.32692755E-04   1.00000000E-15   3.49997530E-01  -4.57521176E+16   2.23659886E+09
NDESC                  13        12 Si       113
NDESC_SIC              13 Si       113
STDAB                  13   2.14293941E-02   8.22362902E-01   6.76475650E+00
ERR                    13   3.67738369E-04   1.49723189E-02   2.66774488E-01
ERPS                   13 Si   1.49723189E-02
NORME                  13            1.716            1.815            5.358
NEPS                   13 Si            1.815
CFE                    13   8.03821828E-03   6.75164172E-03   2.72586961E-02
LASTE                  13   2.34594587E-04   8.00545576E-03   2.74139476E-01
LASTNE                 13            1.095            1.058            6.694
BEE                    13   8.25019011E-06   5.02408004E-03   2.51683032E-03   5.00000000E-03   6.10570214E-02   4.58445002E-02
BEPS                   13 Si   5.02408004E-03   2.51683032E-03
SF                     13   2.35724771E-07   3.35392736E-09   8.99199918E-08   4.80515778E-15   5.00000000E-03
SPFPS                  13 Si   2.35724771E-07   8.99199918E-08
FFOUT                  13 2026-11-12T18:51:19.414
BEEF                   13   7.84734081E-06   4.78721682E-03   2.41148689E-03   5.00000000E-03   4.72972055E-02   3.69730600E-02
BEFPS                  13 Si   4.78721682E-03   2.41148689E-03
SFF                    13   2.78317711E-07   4.59552174E-10   1.09125913E-07   8.86711235E-15   5.00000000E-03
SPFFPS                 13 Si   2.78317711E-07   1.09125913E-07
--------------------------------------------------------------------------------
STATUS                 14  accurate  1      F      T         1         1
BEEF                   14   7.89990552E-06   4.83922833E-03   2.44830123E-03   5.00000000E-03   5.14001767E-02   3.98490766E-02
BEFPS                  14 Si   4.83922833E-03   2.44830123E-03
SFF                    14   2.83322078E-07   1.93322558E-09   1.13094860E-07   9.45475654E-15   5.00000000E-03
SPFFPS                 14 Si   2.83322078E-07   1.13094860E-07
--------------------------------------------------------------------------------
STATUS                 15  accurate  1      F      T         2         2
BEEF                   15   7.79792588E-06   4.93228691E-03   2.48804562E-03   5.00000000E-03   5.57323543E-02   4.31708834E-02
BEFPS                  15 Si   4.93228691E-03   2.48804562E-03
SFF                    15   2.88828574E-07   3.00771374E-09   1.17588003E-07   9.79750315E-15   5.00000000E-03
SPFFPS                 15 Si   2.88828574E-07   1.17588003E-07
--------------------------------------------------------------------------------
STATUS                 16  critical  4      T      T         0         3
LCONF                  16 Si        67        83
SPRSC                  16        22        22 Si        83        67
REGR                   16    1    1   2.56695806E+02   6.27908084E-04   1.00000000E-15   3.64407638E-01
REGRF                  16    1    2   2.62038457E+02   6.40976835E-04   1.00000000E-15   3.72175382E-01  -3.75318426E+16   2.44611742E+09
NDESC                  16        12 Si       113
NDESC_SIC              16 Si       113
STDAB                  16   2.09678518E-02   8.19959179E-01   6.64761171E+00
ERR                    16   3.61472548E-04   1.48376379E-02   2.63214284E-01
ERPS                   16 Si   1.48376379E-02
NORME                  16            1.724            1.813            5.440
NEPS                   16 Si            1.813
CFE                    16   9.39321145E-03   7.66400598E-03   3.07239085E-02
LASTE                  16   2.00726491E-04   9.54028603E-03   2.01074735E-01
LASTNE                 16            0.957            1.241            5.522
BEE                    16   7.81674133E-06   5.01417396E-03   2.52984018E-03   5.00000000E-03   6.01138077E-02   4.68139422E-02
BEPS                   16 Si   5.01417396E-03   2.52984018E-03
SF                     16   2.98696500E-07   1.14127481E-08   1.23831750E-07   9.30746018E-15   5.00000000E-03
SPFPS                  16 Si   2.98696500E-07   1.23831750E-07
FFOUT                  16 2026-11-12T18:51:51.839
BEEF                   16   7.57580010E-06   4.72124384E-03   2.42722760E-03   5.00000000E-03   4.51855369E-02   3.72532366E-02
BEFPS                  16 Si   4.72124384E-03   2.42722760E-03
SFF                    16   2.52985463E-07   2.34528286E-09   1.00546994E-07   6.55507742E-15   5.00000000E-03
SPFFPS                 16 Si   2.52985463E-07   1.00546994E-07
--------------------------------------------------------------------------------
STATUS                 17  accurate  1      F      T         1         1
BEEF                   17   7.51724575E-06   4.77691839E-03   2.47091026E-03   5.00000000E-03   4.74377305E-02   3.98453267E-02
BEFPS                  17 Si   4.77691839E-03   2.47091026E-03
SFF                    17   2.39525179E-07   9.22206556E-09   1.00836355E-07   5.78327455E-15   5.00000000E-03
SPFFPS                 17 Si   2.39525179E-07   1.00836355E-07
--------------------------------------------------------------------------------
STATUS                 18  accurate  1      F      T         2         2
BEEF                   18   7.51683868E-06   4.83886194E-03   2.51664781E-03   5.00000000E-03   4.96250482E-02   4.26815797E-02
BEFPS                  18 Si   4.83886194E-03   2.51664781E-03
SFF                    18   2.25649614E-07   1.77174012E-08   1.05549881E-07   4.88363462E-15   5.00000000E-03
SPFFPS                 18 Si   2.25649614E-07   1.05549881E-07
--------------------------------------------------------------------------------
STATUS                 19  accurate  1      F      T         3         3
BEEF                   19   7.49966517E-06   4.93164298E-03   2.56411427E-03   5.00000000E-03   5.17219895E-02   4.56732659E-02
BEFPS                  19 Si   4.93164298E-03   2.56411427E-03
SFF                    19   1.96001961E-07   1.85891168E-08   1.09471719E-07   4.37599423E-15   5.00000000E-03
SPFFPS                 19 Si   1.96001961E-07   1.09471719E-07
--------------------------------------------------------------------------------
STATUS                 20  critical  4      T      T         0         4
LCONF                  20 Si        67        83
SPRSC                  20        23        23 Si        83        67
REGR                   20    1    1   2.24921639E+02   6.00560622E-04   1.00000000E-15   3.65094342E-01
REGRF                  20    1    2   2.29694706E+02   6.13305132E-04   1.00000000E-15   3.73014428E-01  -3.64292343E+16   2.67008823E+09
NDESC                  20        12 Si       113
NDESC_SIC              20 Si       113
STDAB                  20   2.05197607E-02   8.17537605E-01   6.56248003E+00
ERR                    20   3.42486565E-04   1.45778535E-02   2.45529031E-01
ERPS                   20 Si   1.45778535E-02
NORME                  20            1.669            1.776            5.326
NEPS                   20 Si            1.776
CFE                    20   1.20932025E-02   1.02182605E-02   3.70264505E-02
LASTE                  20   1.61076774E-04   1.14113449E-02   1.26035898E-01
LASTNE                 20            0.785            1.476            4.108
BEE                    20   7.48244256E-06   5.04870290E-03   2.61333418E-03   5.00000000E-03   5.36802014E-02   4.87314736E-02
BEPS                   20 Si   5.04870290E-03   2.61333418E-03
SF                     20   2.31103572E-07   2.43636212E-08   1.22909739E-07   4.05154037E-15   5.00000000E-03
SPFPS                  20 Si   2.31103572E-07   1.22909739E-07
FFOUT                  20 2026-11-12T18:52:24.487
BEEF                   20   6.96001683E-06   4.72707939E-03   2.45595653E-03   5.00000000E-03   4.97548634E-02   3.89152236E-02
BEFPS                  20 Si   4.72707939E-03   2.45595653E-03
SFF                    20   3.89037257E-07   2.02994022E-09   1.23558103E-07   1.20233518E-14   5.00000000E-03
SPFFPS                 20 Si   3.89037257E-07   1.23558103E-07
FFOUT                  20 2026-11-12T18:52:25.859
 
 
* MEMORY INFORMATION ***********************************************************************************************************************
 
Actual memory consumption for ML force field generation (MB):
 
Persistent allocations for force field        :     37.6
|
|-- CMAT for basis                            :      4.7
|-- SINV for basis                            :      2.4
|-- FMAT for basis                            :     23.0
|-- DESC for basis                            :      1.3
|-- DESC product matrix                       :      1.2
 
Persistent allocations for ab initio data     :      0.2
|
|-- Ab initio data                            :      0.2
|-- Ab initio data (new)                      :      0.0
 
Temporary allocations for sparsification      :     24.2
|
|-- SVD matrices                              :     24.2
 
Other temporary allocations                   :     11.0
|
|-- Descriptors                               :      7.1
|-- Regression                                :      0.0
|-- Prediction                                :      4.0
 
Total memory consumption                      :     74.2
 
********************************************************************************************************************************************
 
 
* TIMING INFORMATION ***********************************************************************************************************************
 
Program part                                         system clock (sec)       cpu time (sec)
---------------------------------------------------|--------------------|-------------------
Setup (file I/O, parameters,...)                   |              0.128 |              0.128
Descriptor and design matrix                       |              1.836 |              1.836
Sparsification of configurations                   |              0.092 |              0.092
Regression                                         |              0.086 |              0.086
Prediction                                         |              0.553 |              0.553
---------------------------------------------------|--------------------|-------------------
TOTAL                                              |              2.695 |              2.695
 
********************************************************************************************************************************************
