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Job 151915fb-195b-4285-84c1-887d20db2cf3

Job Information

Name
Al
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-134
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3415789
Created
20260727 18:50:44
Updated
20260813 15:39:17

Melting Temperature

uMLIP: 937 +/- 35 K
PBE Correction: 907 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   6.5955440000000003        4.6637540000000000       -8.5678669999999997     
  -6.5955440000000003        9.3275079999999999        0.0000000000000000     
   6.5955440000000003        4.6637540000000000        8.5678629999999991     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.775    11.424    11.775    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   5.0539160306292547E-002  -5.0539172103670801E-002   5.0539183901049049E-002
   3.5736582109948976E-002   7.1473180903909875E-002   3.5736598793960905E-002
  -5.8357595503663991E-002   0.0000000000000000        5.8357595503663991E-002
In SUPER-cell, number of atoms:   96 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [96]
solid atom IDs: 1:96
liquid atom IDs: 97:192
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 13214.184450
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4939.090210
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 37155.694300
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 19436.577600
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 3711.715705
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 24789.248100
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 15577.300340
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 5541.613230
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = -9427.709195
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 5
Current scale = 1.0550000000000002
Pressure = -3889.041580
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 12762.510200
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 2938.720080
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8260.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8283.3838030793413
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 29233.989000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 9766.292810
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -4295.871953
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 759.09 K
Uncertainty = 8255.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8255.7264466042125
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3770.797390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 896.41 K
Uncertainty = 7549.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7544.6299067626633
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3171.416562
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2352.993011
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -142.452935
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4146.118400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5585.399970
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -8345.612000
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -468.203623
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2307.596187
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 937.27 K
Uncertainty = 34.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 936.91120914725047 34.097236708771163
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   936.91120914725047        34.097236708771163     
 possibilities:
 current fit
           0   936.91120914725047        34.097236708771163     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]   energy_slope  energy_dir  diffusion [cm^2/s]  spg
------  ----------------  ----------------  -----------  -------------------  ------------  ------------  ----------  ------------------  ---
1000/1  -3.488407         0.127756          993.535124   19.421909            -5691.082520  0.00000528    up          8.080e-05              
1000/2  -3.485377         0.128609          1000.174142  19.452388            -4899.420975  0.00000478    up          5.240e-05              
1000/3  -3.490312         0.129535          1007.372019  19.426427            -5927.749255  0.00000295    up          8.600e-05              
1000/4  -3.487770         0.129145          1004.338468  19.463146            -6184.817535  0.00000235    up          6.060e-05              
1500/1  -3.403006         0.194214          1510.370770  20.525666            -3624.046415  0.00000181    up          1.600e-04              
2000/1  -3.322489         0.254054          1975.735315  21.596562            -1461.907640  0.00000740    up          2.750e-04              
500/1   -3.680798         0.064036          498.001468   17.184378            -4792.818050  0.00000092    up          2.670e-09              
750/1   -3.651953         0.097229          756.135982   17.128746            9583.446995   -0.00000297   down        2.190e-08              
875/1   -3.630066         0.113653          883.859624   17.340955            9701.183855   -0.00000466   down        1.170e-08              
875/2   -3.620330         0.113995          886.519310   17.679982            -380.916820   -0.00001087   down        1.680e-07              
875/3   -3.626518         0.113701          884.233905   17.466859            5824.883837   -0.00000953   down        1.110e-07              
875/4   -3.631186         0.113931          886.023842   17.347852            9033.860720   -0.00000384   down        4.050e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 937.15 K
Uncertainty = 34.17 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/151915fb-195b-4285-84c1-887d20db2cf3/Al/Dir_lammps/cost_table.out
Collected 36 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 36
Total wall time                 = 6:12:00
Total seconds                  = 22320
Total GPU hours                = 6.20
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 937.1450882005632
STD_LMP = 34.171975909002015
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.62141542
  PBE_energy_eV_per_atom = -3.60544128
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.48385635
  PBE_energy_eV_per_atom = -3.47166097
DH_LMP_raw_PBE = 0.13755906 eV/atom
DH_LMP_PBE = 0.11807332 eV/atom
DH_PBE = 0.11429457 eV/atom
Cp_solid_PBE = 1.51905208e-04 eV/atom/K
Cp_liquid_PBE = 1.59866667e-04 eV/atom/K
Cp_avg_PBE = 1.55885938e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.13378031 eV/atom
MT_PBE = 907.15319876 K
Submitted POSCAR 
Al1
1.0
   2.4733290000000001    0.0000000000000000    1.4279770000000001
   0.8244430000000000    2.3318770000000000    1.4279770000000001
   0.0000000000000000    0.0000000000000000    2.8559549999999998
Al
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.