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Job dfc7eec2-d44d-4222-811a-ebd4c72f7e48

Job Information

Name
AlNi3
MLP
SevenNet-Omni-i12
Space group
Pm-3m (221)
Materials Project
mp-2593
Status
Completed
Worker
sol-login02-302355
Created
20260525 22:34:15
Updated
20260622 14:34:11

Melting Temperature

uMLIP: 2198 +/- 108 K
PBE Correction: 1959 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 = 10
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        7.0462305799999996       -7.0462285800000002     
   0.0000000000000000        7.0462305799999996        7.0462285800000002     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     9.965     9.965    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        9.4618087242758706E-002
   7.0959925923968270E-002   7.0959925923968270E-002  -0.0000000000000000     
  -7.0959946065218327E-002   7.0959946065218327E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24   72 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 10 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [24, 72]
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 = 16397.471100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -26526.592000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5883.469080
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 16397.469200
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5181.318780
New scale = 1.0050000000000001
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 = 24187.864200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -18015.792500
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1837.498755
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 36961.283300
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -4094.187945
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 42766.348100
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 9163.582850
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -20834.231180
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -6042.390370
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = 9597.516830
Step reduced to 0.0025
New scale = 1.0325000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/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 = 6630.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6613.5051924938916
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 74888.776500
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 40964.059050
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = 17084.087880
New scale = 1.0625000000000004
==============================
Iteration 4
Current scale = 1.0625000000000004
Pressure = -5280.995928
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 5
Current scale = 1.0575000000000006
Pressure = 6697.141010
Step reduced to 0.0025
New scale = 1.0600000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/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
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10807.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10817.815659451877
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 37568.101650
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 9222.724480
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -18735.372990
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = -6711.532821
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 9377.605542
Step reduced to 0.0025
New scale = 1.0450000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/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
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10873.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10905.263702290178
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 6458.013520
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -22466.990800
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -7593.941700
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 7025.559364
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = -182.160601
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [24, 72]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/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
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10891.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10838.595381302590
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: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -200.994286
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 7229.994030
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -24310.993200
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -12960.803060
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 256.982947
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -4913.508014
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: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 9257.510715
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -15580.916230
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -4738.097090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -7472.603884
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = 4317.448725
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 776.148460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.13 K
Uncertainty = 107.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.5884891523392 107.69422554574761
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   2197.5884891523392        107.69422554574761     
 possibilities:
 current fit
           0   2197.5884891523392        107.69422554574761     
 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  -5.565884         0.127921          994.821164   11.763631            1648.921902    0.00000033    up          1.240e-08           Pm-3m (221)
1500/1  -5.485964         0.193393          1503.985980  12.070298            13.161312      0.00000013    up          7.930e-08           P1 (1)     
2000/1  -5.397323         0.258822          2012.816150  12.388649            4664.542476    -0.00000296   down        1.220e-07           P1 (1)     
2000/2  -5.375043         0.257226          2000.402160  12.492181            -919.353469    -0.00000621   down        1.470e-07           P1 (1)     
2000/3  -5.377515         0.257234          2000.469115  12.455243            2371.819024    -0.00000453   down        3.860e-08           P1 (1)     
2000/4  -5.385545         0.255337          1985.718625  12.421973            3973.621205    -0.00000640   down        1.380e-07           P1 (1)     
2400/1  -5.056339         0.308157          2396.486380  13.996321            -12303.307215  0.00001138    up          7.810e-05           P1 (1)     
2400/2  -5.058137         0.306937          2387.003740  13.958283            -9910.305460   0.00000834    up          5.520e-05           P1 (1)     
2400/3  -5.048773         0.306853          2386.350305  13.969017            -9402.097974   0.00001328    up          7.230e-05           P1 (1)     
2400/4  -5.051868         0.308898          2402.253410  13.991254            -10430.500765  0.00001374    up          8.830e-05           P1 (1)     
2800/1  -4.986785         0.363334          2825.587930  14.385479            -11887.509995  0.00000664    up          1.120e-04           P1 (1)     
500/1   -5.637940         0.064114          498.607594   11.511209            1306.159751    0.00000018    up          1.230e-08           Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.51 K
Uncertainty = 107.72 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/dfc7eec2-d44d-4222-811a-ebd4c72f7e48/AlNi3/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 49
Total wall time                 = 50:07:02
Total seconds                  = 180422
Total GPU hours                = 50.12
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.514180128837
STD_LMP = 107.71934910594797
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.38993281
  PBE_energy_eV_per_atom = -5.20969406
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.05600302
  PBE_energy_eV_per_atom = -4.90351570
DH_LMP_raw_PBE = 0.33392979 eV/atom
DH_LMP_PBE = 0.25540983 eV/atom
DH_PBE = 0.22765840 eV/atom
Cp_solid_PBE = 1.61730938e-04 eV/atom/K
Cp_liquid_PBE = 2.30868880e-04 eV/atom/K
Cp_avg_PBE = 1.96299909e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.30617836 eV/atom
MT_PBE = 1958.74432799 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.