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Job 7e431fb7-4863-40c7-84b9-8af656bde30e

Job Information

Name
AlNi3
MLP
mace-mpa-0-medium
Space group
Pm-3m (221)
Materials Project
mp-2593
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-2306876
Created
20260729 10:36:06
Updated
20260813 15:43:12

Melting Temperature

uMLIP: 1812 +/- 34 K
PBE Correction: 1732 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:
   0.0000000000000000        0.0000000000000000       -10.569342870000000     
   0.0000000000000000        10.569345869999999        0.0000000000000000     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.569    10.569    10.569    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.4618087242758733E-002
   0.0000000000000000        9.4613234565291054E-002  -0.0000000000000000     
  -9.4613261420291125E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   27   81 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 20441.688300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21400.717800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1467.903206
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 31032.694500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -9645.765050
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 9512.881050
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -65.387001
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 75816.515900
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 33452.967400
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 2212.605109
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 27569.295239
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 262.809083
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7235.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7242.9911307911725
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -15614.013740
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -3738.406261
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6971.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6975.4223046032266
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -1927.221674
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1793.55 K
Uncertainty = 6996.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6984.9742893196171
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -5120.544190
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 11583.092630
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 2846.315622
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 8069.811260
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -20520.050280
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -2252.240128
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -7102.619870
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 6656.576661
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 1142.821370
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -4441.364110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -882.085750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -4360.658303
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1811.95 K
Uncertainty = 33.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1812.0209761411684 33.237190117308593
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1812.0209761411684        33.237190117308593     
 possibilities:
 current fit
           0   1812.0209761411684        33.237190117308593     
 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  -5.560890         0.128326          997.393995   11.822657            -350.415481    -0.00000000   down        2.650e-08              
1500/1  -5.471600         0.191501          1488.407490  11.927558            23320.969050   -0.00000551   down        2.730e-08              
1750/1  -5.391967         0.225116          1749.671560  12.506513            -14469.984440  -0.00001796   down        1.060e-07              
1750/2  -5.413742         0.225172          1750.111195  12.178711            15919.904575   -0.00000531   down        4.530e-08              
1750/3  -5.405755         0.225654          1753.852815  12.333475            715.252053     -0.00001714   down        9.190e-10              
1750/4  -5.415381         0.228104          1772.895360  12.255946            6532.117932    -0.00001283   down        1.110e-07              
1875/1  -5.185323         0.241769          1879.108420  13.227163            -4570.665453   0.00000416    up          3.570e-05              
1875/2  -5.204330         0.243502          1892.579255  13.053670            3222.779201    0.00000909    up          2.390e-05              
1875/3  -5.181266         0.238912          1856.898380  13.213457            -657.671432    0.00000518    up          2.840e-05              
1875/4  -5.237990         0.237607          1846.758300  12.916677            6745.556865    0.00000406    up          1.140e-05              
2000/1  -5.157616         0.255363          1984.766550  13.341031            -3747.901756   0.00000844    up          4.040e-05              
500/1   -5.636442         0.063754          495.519856   11.549312            289.729052     -0.00000007   down        7.790e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1812.03 K
Uncertainty = 33.34 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7e431fb7-4863-40c7-84b9-8af656bde30e/AlNi3/Dir_lammps/cost_table.out
Collected 39 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 39
Total wall time                 = 28:46:33
Total seconds                  = 103593
Total GPU hours                = 28.78
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1812.0329642181405
STD_LMP = 33.33631544382791
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.40846169
  PBE_energy_eV_per_atom = -5.20586913
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.19962975
  PBE_energy_eV_per_atom = -5.00484017
DH_LMP_raw_PBE = 0.20883194 eV/atom
DH_LMP_PBE = 0.17574387 eV/atom
DH_PBE = 0.16794088 eV/atom
Cp_solid_PBE = 1.88860193e-04 eV/atom/K
Cp_liquid_PBE = 3.40549074e-04 eV/atom/K
Cp_avg_PBE = 2.64704634e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.20102896 eV/atom
MT_PBE = 1731.57918620 K
Submitted POSCAR 
Al1 Ni3
1.0
   3.5229346000000001    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.5231152899999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.5231142900000001
Al Ni
1 3
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.