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Job c351a6aa-1b01-4309-a563-b7cb935021d9

Job Information

Name
PuCo2
MLP
Allegro-OAM-L
Space group
Fd-3m (227)
Materials Project
mp-863
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1199441
Created
20260602 09:02:41
Updated
20260622 14:34:01

Melting Temperature

uMLIP: 1937 +/- 34 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       -3.5622506999999999        10.686752100000000     
   10.686752100000000        0.0000000000000000       -3.5622506999999999     
   0.0000000000000000        10.686752100000000        3.5622506999999999     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.265    11.265    11.265    95.739    90.000   107.458
In UNIT-cell, number of atoms:    2    4 total:     6
Inverse Matrix is:
   2.8072139897396892E-002   9.3573799657989634E-002   9.3573799657989641E-003
  -2.8072139897396892E-002   0.0000000000000000        8.4216419692190680E-002
   8.4216419692190680E-002  -0.0000000000000000        2.8072139897396892E-002
In SUPER-cell, number of atoms:   30   60 total:   90
POSCAR_STRCT atoms = 90
Accepted radius = 11 with 90 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps
['Pu', 'Co']
elements: ['Pu', 'Co']
counts: [30, 60]
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 = -1995.549784
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 18474.517000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -14872.259100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 755.208371
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 25739.123700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5406.538226
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 9582.006650
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 2080.007111
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 36418.444800
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 9675.056870
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -16221.910530
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = -4113.667925
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/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 = 7254.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7256.3597429808815
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -9544.887401
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 1566.185240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/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 = 6953.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6972.2187954366709
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6665.452570
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 3367.834692
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    1875 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1919.14 K
Uncertainty = 6700.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6705.3425367365517
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 6179.750319
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -16157.099910
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -5127.380799
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 5993.585380
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -1208.126270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -6177.214049
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 7154.031880
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -1834.442053
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -5117.886660
Step reduced to 0.005
New scale = 1.0175000000000007
==============================
Iteration 2
Current scale = 1.0175000000000007
Pressure = 7977.512429
Step reduced to 0.0025
New scale = 1.0200000000000007
==============================
Iteration 3
Current scale = 1.0200000000000007
Pressure = 2134.107904
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 8857.439710
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -14189.085120
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -4105.103156
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -9529.799590
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -89.666991
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 3866.191958
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        4 |        0 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1937.39 K
Uncertainty = 33.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1937.2963240973741 33.496224484828026
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 0 4 4
 current fit
           1   1937.2963240973741        33.496224484828026     
 possibilities:
 current fit
           0   1937.2963240973741        33.496224484828026     
 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  -9.537664         0.129757          1009.452360  15.311684            631.777871    -0.00000044   down        3.280e-07              
1500/1  -9.461694         0.191796          1492.087550  15.604644            2774.185759   -0.00000089   down        8.970e-08              
1750/1  -9.370275         0.228115          1774.634295  15.962761            894.789597    -0.00000185   down        6.740e-07              
1875/1  -9.381571         0.242926          1889.856615  16.009805            -3726.222485  -0.00000677   down        9.400e-08              
1875/2  -9.366079         0.239099          1860.082105  15.951575            6572.954926   -0.00000381   down        9.130e-08              
1875/3  -9.348260         0.237614          1848.528975  16.121852            -385.286586   -0.00000208   down        6.800e-07              
1875/4  -9.385924         0.239316          1861.770320  15.878182            4671.293760   -0.00000131   down        8.280e-08              
2000/1  -9.138371         0.254183          1977.427635  17.063209            4355.431665   0.00002110    up          8.120e-05              
2000/2  -9.132898         0.256506          1995.504245  17.319188            -6340.800391  0.00000607    up          5.330e-05              
2000/3  -9.140969         0.255805          1990.046445  17.142366            177.830358    0.00001593    up          5.800e-05              
2000/4  -9.128457         0.257329          2001.907890  17.273670            -601.481753   0.00001310    up          4.990e-05              
500/1   -9.601621         0.062863          489.043670   15.051895            1496.224153   0.00000026    up          1.580e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        4 |        0 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1937.43 K
Uncertainty = 33.57 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c351a6aa-1b01-4309-a563-b7cb935021d9/Pu2Co4/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 45
Total wall time                 = 7:37:05
Total seconds                  = 27425
Total GPU hours                = 7.62
====================================
Submitted POSCAR 
Pu2 Co4
1.0
  -0.0000000000000000    3.5622506999999999    3.5622506999999999
   3.5622506999999999    0.0000000000000000    3.5622506999999999
   3.5622506999999999    3.5622506999999999   -0.0000000000000000
Pu Co
2 4
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Pu
   0.7500000000000000    0.7500000000000000    0.7500000000000000 Pu
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Co
   0.6250000000000000    0.1250000000000000    0.1250000000000000 Co
   0.1250000000000000    0.6250000000000000    0.1250000000000000 Co
   0.1250000000000000    0.1250000000000000    0.6250000000000000 Co

Returned Output Files

No output files have been received yet.