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Job dfff10d9-04f3-4a5a-a0a4-6fdd7e421256

Job Information

Name
PuSi2
MLP
Allegro-OAM-L
Space group
P6/mmm (191)
Materials Project
mp-10186
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1199441
Created
20260602 09:02:40
Updated
20260622 14:34:11

Melting Temperature

uMLIP: 2198 +/- 108 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:
   9.8000000026132739E-007  -6.9828368400000000        8.0081498599999996     
   10.078856990000000       -3.4914184200000000       -4.0040749299999998     
   4.0315416199999996        6.9828368400000000        8.0081498599999996     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.625    11.393    11.364    97.015    82.687    93.640
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000        8.2681337246277214E-002   4.1340668623138607E-002
  -7.1604136177983502E-002  -2.3868033788822726E-002   5.9670119283572132E-002
   6.2436394016232855E-002  -2.0812131338744284E-002   5.2030328346860714E-002
In SUPER-cell, number of atoms:   24   48 total:   72
POSCAR_STRCT atoms = 72
Accepted radius = 11 with 72 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps
['Pu', 'Si']
elements: ['Pu', 'Si']
counts: [24, 48]
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 = 5643.728940
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -18367.882400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7269.517770
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5643.728150
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -984.223758
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 15173.199300
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -8829.702960
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 2696.657380
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 20807.165400
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -1558.070125
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 12517.898730
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -6427.249610
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 2126.698255
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6621.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.2201712396363
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 30910.362700
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 16747.557340
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 1360.308283
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10794.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10811.411754448287
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 19364.089277
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 1992.064247
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10847.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10860.305954830783
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 7070.669700
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -10943.449620
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -1545.877644
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = -3055.303503
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 = -5578.188574
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 2
Current scale = 1.0225000000000006
Pressure = 4881.598280
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 3599.257020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 12299.563450
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -770.417682
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -4069.243666
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2196.65 K
Uncertainty = 107.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.5450355817479 107.85675405020950
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.5450355817479        107.85675405020950     
 possibilities:
 current fit
           0   2197.5450355817479        107.85675405020950     
 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  -8.712152         0.126981          989.234860   19.587834            802.243857    0.00000011    up          2.070e-09              
1500/1  -8.634169         0.193111          1504.415915  20.027632            1292.996850   -0.00000008   down        1.560e-07              
2000/1  -8.532093         0.260879          2032.362345  20.748459            -4232.250229  0.00000154    up          2.120e-07              
2000/2  -8.538103         0.260260          2027.539800  20.597277            1168.299237   -0.00000297   down        1.860e-07              
2000/3  -8.540337         0.260961          2032.997370  20.596128            -563.420375   -0.00000207   down        1.540e-08              
2000/4  -8.449580         0.256887          2001.262475  20.960593            608.198501    0.00001250    up          1.030e-06              
2400/1  -8.150785         0.303482          2364.261245  22.426826            799.097874    0.00001078    up          1.020e-04              
2400/2  -8.155411         0.311722          2428.446730  22.552913            -3289.822254  0.00000876    up          8.810e-05              
2400/3  -8.151979         0.309038          2407.542835  22.397132            1612.462970   0.00000641    up          6.140e-05              
2400/4  -8.165161         0.306766          2389.841700  22.360381            1184.628636   0.00000150    up          7.350e-05              
2800/1  -8.070236         0.354834          2764.312730  23.155965            1279.611974   0.00000882    up          1.720e-04              
500/1   -8.784454         0.063521          494.852570   19.230561            -174.986438   0.00000021    up          5.050e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2196.77 K
Uncertainty = 107.63 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/dfff10d9-04f3-4a5a-a0a4-6fdd7e421256/PuSi2/Dir_lammps/cost_table.out
Collected 40 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 40
Total wall time                 = 4:39:37
Total seconds                  = 16777
Total GPU hours                = 4.66
====================================
Submitted POSCAR 
Pu1 Si2
1.0
   4.0315425999999999    0.0000000000000000    0.0000000000000000
  -2.0157717900000001    3.4914184200000000    0.0000000000000000
  -0.0000000000000000   -0.0000000000000000    4.0040749299999998
Pu Si
1 2
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Pu
   0.6666670000000000    0.3333330000000000    0.5000000000000000 Si
   0.3333330000000000    0.6666670000000000    0.5000000000000000 Si

Returned Output Files

No output files have been received yet.