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Job a21549ea-6050-4151-9048-015f7bca5cbd

Job Information

Name
YP3O9
MLP
Allegro-OAM-L
Status
Completed
Worker
sc009-3350505
Created
20260620 09:06:34
Updated
20260623 03:58:25

Melting Temperature

uMLIP: 2044 +/- 89 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       -13.405420303400000        0.0000000000000000     
  -6.1461700513000004        0.0000000000000000        7.9841929782000003     
  -8.0175500795999994        0.0000000000000000       -7.9841929782000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.405    10.076    11.315    97.292    90.000    90.000
In UNIT-cell, number of atoms:    4   12   36 total:    52
Inverse Matrix is:
  -0.0000000000000000       -7.0602920049116891E-002  -7.0602920049116891E-002
  -7.4596691291087022E-002   0.0000000000000000       -0.0000000000000000     
   0.0000000000000000        7.0897891471982638E-002  -5.4349582221400641E-002
In SUPER-cell, number of atoms:    8   24   72 total:  104
POSCAR_STRCT atoms = 104
Accepted radius = 11 with 104 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [8, 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 = 17844.675800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2670.469500
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 = 6147.498618
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -10499.732010
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -3848.204570
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 5224.081720
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -11909.072126
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -3413.241400
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 = 7001.536270
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 3718.184765
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 6617.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.4735330096364
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 17629.847600
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 13844.517060
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 9375.973880
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = 7959.606850
New scale = 1.0700000000000003
==============================
Iteration 5
Current scale = 1.0700000000000003
Pressure = 5630.510070
New scale = 1.0800000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 10788.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10809.276440547310
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 16544.356780
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 9683.978590
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 2422.419300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 10879.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10864.297862100064
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2370.785222
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -5170.414480
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 6252.119050
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -1135.565721
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6124.222620
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 7623.834160
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 4672.879380
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 5824.223700
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -6711.701536
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -5503.414491
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = 1135.406660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 5982.309770
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -2736.233685
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -10242.841400
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -2873.883290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        2 |        2 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2039.59 K
Uncertainty = 10631.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2039.5925144000000 10634.117267837899
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -12349.700820
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -1936.454479
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 6000.284780
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 1342.748056
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 2759.752760
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
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 |        2 |        2 |        4
    2200 |        0 |        1 |        1
    2400 |        1 |        3 |        4
    2600 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2020.02 K
Uncertainty = 10642.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2020.0198088000006 10646.459159688489
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 2 4
2200 0 1 1
2400 1 3 4
2600 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -11009.994880
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -8369.183600
New scale = 1.0150000000000006
==============================
Iteration 3
Current scale = 1.0150000000000006
Pressure = 1193.506800
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1039.536710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 8706.200830
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -665.139600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -204.059464
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -998.348687
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 123.086324
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 2826.439640
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 14
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 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1957.51 K
Uncertainty = 164.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1956.9128561901045 164.57011499588438
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 2 2 4
2200 0 4 4
2400 1 3 4
2600 0 4 4
2800 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
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
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: 1.0150000000000006
==============================
Iteration 1
Current scale = 1.0150000000000006
Pressure = 10792.362520
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = -9795.449750
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 3
Current scale = 1.0200000000000007
Pressure = 3963.691965
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = -4142.613431
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = 6038.260670
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -13409.309680
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = 3646.399060
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
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 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.06 K
Uncertainty = 88.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.1740357036376 88.451823441697798
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 0 4 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
 current fit
           1   2044.1740357036376        88.451823441697798     
 possibilities:
 current fit
           1   2044.5649889221168        87.909061742923896     
 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  -7.575360         0.128643          1000.036729  15.605605            3665.031649   0.00000028    up          9.400e-08           P1 (1)
1500/1  -7.506836         0.192513          1496.538785  15.601119            5863.662975   -0.00000061   down        7.190e-08           P1 (1)
1750/1  -7.429649         0.224187          1742.762750  15.731829            1402.816535   -0.00000077   down        4.120e-09           P1 (1)
1875/1  -7.364781         0.239950          1865.303260  16.224406            149.007570    0.00000016    up          5.100e-07           P1 (1)
1875/2  -7.357156         0.238923          1857.316195  16.360882            -2326.816963  0.00000171    up          8.220e-07           P1 (1)
1875/3  -7.391689         0.242352          1883.971885  16.154943            -3942.119885  -0.00000610   down        6.500e-07           P1 (1)
1875/4  -7.419161         0.240931          1872.931085  15.993407            2899.575635   -0.00000561   down        5.730e-07           P1 (1)
2000/1  -7.351837         0.252232          1960.780105  16.503733            233.349781    0.00000098    up          2.370e-06           P1 (1)
2000/2  -7.312881         0.256238          1991.922940  17.066896            -1859.114175  -0.00000079   down        1.990e-06           P1 (1)
2000/3  -7.298797         0.257121          1998.785810  17.084154            -799.942508   -0.00000169   down        4.740e-06           P1 (1)
2000/4  -7.283680         0.256391          1993.108190  17.121860            3248.392545   -0.00000454   down        7.560e-06           P1 (1)
2200/1  -7.263639         0.285360          2218.306095  17.353221            968.225364    -0.00000094   down        1.280e-05           P1 (1)
2200/2  -7.249301         0.283210          2201.595280  17.440224            2477.426011   0.00000115    up          2.240e-05           P1 (1)
2200/3  -7.264455         0.284467          2211.363385  17.503461            -2798.572000  -0.00000019   down        1.030e-05           P1 (1)
2200/4  -7.259879         0.284150          2208.898440  17.603727            -1947.751504  -0.00001077   down        5.960e-06           P1 (1)
2400/1  -7.207178         0.306430          2382.101030  18.117285            8.660040      -0.00000312   down        2.730e-05           P1 (1)
2400/2  -7.168992         0.305089          2371.674100  17.934613            -3527.972556  0.00000590    up          4.980e-05           P1 (1)
2400/3  -7.184323         0.308624          2399.154825  18.877802            3195.574358   -0.00000620   down        3.820e-06           P1 (1)
2400/4  -7.133580         0.307265          2388.586080  18.525279            5143.443304   -0.00000108   down        2.380e-06           P1 (1)
2600/1  -7.101166         0.332145          2581.998270  18.705317            4480.371331   0.00000170    up          2.030e-05           P1 (1)
2600/2  -7.109690         0.335475          2607.886090  18.749205            6771.176376   -0.00000424   down        5.930e-05           P1 (1)
2600/3  -7.102748         0.334974          2603.991150  18.789161            2726.336350   -0.00000692   down        5.510e-06           P1 (1)
2600/4  -7.095728         0.336903          2618.983120  18.554428            4094.548278   0.00000173    up          1.040e-05           P1 (1)
2800/1  -7.014173         0.354584          2756.433175  19.992046            5132.486126   -0.00000310   down        9.920e-05           P1 (1)
500/1   -7.641330         0.065320          507.778289   15.664414            386.263561    -0.00000030   down        1.060e-07           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
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 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.26 K
Uncertainty = 88.18 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/cost_table.out
Collected 80 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns)  = 80
Total wall time                 = 12:37:27
Total seconds                  = 45447
Total GPU hours                = 12.62
====================================
Submitted POSCAR 
Yttrium catena-tris(phosphate(V)) - beta
1.0
       14.1637201309         0.0000000000         0.0000000000
        0.0000000000         6.7027101517         0.0000000000
       -6.1461700513         0.0000000000         7.9841929782
    Y    P    O
    4   12   36
Direct
     0.552900016         0.247600004         0.753000021
     0.552900016         0.752399981         0.253000021
     0.052900016         0.747600019         0.753000021
     0.052900016         0.252399981         0.253000021
     0.705399990         0.101199999         0.588999987
     0.705399990         0.898800015         0.088999987
     0.205399990         0.601199985         0.588999987
     0.205399990         0.398800015         0.088999987
     0.798200011         0.419499993         0.492199987
     0.798200011         0.580500007         0.992200017
     0.298200011         0.919499993         0.492199987
     0.298200011         0.080500007         0.992200017
     0.898400009         0.099500000         0.409999996
     0.898400009         0.900500000         0.909999967
     0.398400009         0.599500000         0.409999996
     0.398400009         0.400500000         0.909999967
     0.768100023         0.286500007         0.586199999
     0.768100023         0.713500023         0.086199999
     0.268100023         0.786499977         0.586199999
     0.268100023         0.213499993         0.086199999
     0.812500000         0.267500013         0.386999995
     0.812500000         0.732499957         0.886999965
     0.312500000         0.767500043         0.386999995
     0.312500000         0.232499987         0.886999965
     0.809599996         0.986599982         0.248600006
     0.809599996         0.013400000         0.748600006
     0.309599996         0.486600012         0.248600006
     0.309599996         0.513400018         0.748600006
     0.619700015         0.162900001         0.614400029
     0.619700015         0.837100029         0.114400029
     0.119700015         0.662899971         0.614400029
     0.119700015         0.337099999         0.114400029
     0.668699980         0.974500000         0.449400008
     0.668699980         0.025500000         0.949400008
     0.168699980         0.474500000         0.449400008
     0.168699980         0.525500000         0.949400008
     0.912899971         0.512099981         0.616400003
     0.912899971         0.487900019         0.116400003
     0.412899971         0.012099981         0.616400003
     0.412899971         0.987900019         0.116400003
     0.694700003         0.541899979         0.376599997
     0.694700003         0.458100021         0.876600027
     0.194700003         0.041899979         0.376599997
     0.194700003         0.958100021         0.876600027
     0.936900020         0.973299980         0.554099977
     0.936900020         0.026699999         0.054099977
     0.436900020         0.473300010         0.554099977
     0.436900020         0.526700020         0.054099977
     0.988099992         0.186800003         0.400599986
     0.988099992         0.813199997         0.900599957
     0.488099992         0.686800003         0.400599986
     0.488099992         0.313199997         0.900599957

Returned Output Files

Y4P12O36/SLUSCHI.out 
.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -13409.309680
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = 3646.399060
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
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 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.06 K
Uncertainty = 88.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.1740357036376 88.451823441697798
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 0 4 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
 current fit
           1   2044.1740357036376        88.451823441697798     
 possibilities:
 current fit
           1   2044.5649889221168        87.909061742923896     
 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  -7.575360         0.128643          1000.036729  15.605605            3665.031649   0.00000028    up          9.400e-08           P1 (1)
1500/1  -7.506836         0.192513          1496.538785  15.601119            5863.662975   -0.00000061   down        7.190e-08           P1 (1)
1750/1  -7.429649         0.224187          1742.762750  15.731829            1402.816535   -0.00000077   down        4.120e-09           P1 (1)
1875/1  -7.364781         0.239950          1865.303260  16.224406            149.007570    0.00000016    up          5.100e-07           P1 (1)
1875/2  -7.357156         0.238923          1857.316195  16.360882            -2326.816963  0.00000171    up          8.220e-07           P1 (1)
1875/3  -7.391689         0.242352          1883.971885  16.154943            -3942.119885  -0.00000610   down        6.500e-07           P1 (1)
1875/4  -7.419161         0.240931          1872.931085  15.993407            2899.575635   -0.00000561   down        5.730e-07           P1 (1)
2000/1  -7.351837         0.252232          1960.780105  16.503733            233.349781    0.00000098    up          2.370e-06           P1 (1)
2000/2  -7.312881         0.256238          1991.922940  17.066896            -1859.114175  -0.00000079   down        1.990e-06           P1 (1)
2000/3  -7.298797         0.257121          1998.785810  17.084154            -799.942508   -0.00000169   down        4.740e-06           P1 (1)
2000/4  -7.283680         0.256391          1993.108190  17.121860            3248.392545   -0.00000454   down        7.560e-06           P1 (1)
2200/1  -7.263639         0.285360          2218.306095  17.353221            968.225364    -0.00000094   down        1.280e-05           P1 (1)
2200/2  -7.249301         0.283210          2201.595280  17.440224            2477.426011   0.00000115    up          2.240e-05           P1 (1)
2200/3  -7.264455         0.284467          2211.363385  17.503461            -2798.572000  -0.00000019   down        1.030e-05           P1 (1)
2200/4  -7.259879         0.284150          2208.898440  17.603727            -1947.751504  -0.00001077   down        5.960e-06           P1 (1)
2400/1  -7.207178         0.306430          2382.101030  18.117285            8.660040      -0.00000312   down        2.730e-05           P1 (1)
2400/2  -7.168992         0.305089          2371.674100  17.934613            -3527.972556  0.00000590    up          4.980e-05           P1 (1)
2400/3  -7.184323         0.308624          2399.154825  18.877802            3195.574358   -0.00000620   down        3.820e-06           P1 (1)
2400/4  -7.133580         0.307265          2388.586080  18.525279            5143.443304   -0.00000108   down        2.380e-06           P1 (1)
2600/1  -7.101166         0.332145          2581.998270  18.705317            4480.371331   0.00000170    up          2.030e-05           P1 (1)
2600/2  -7.109690         0.335475          2607.886090  18.749205            6771.176376   -0.00000424   down        5.930e-05           P1 (1)
2600/3  -7.102748         0.334974          2603.991150  18.789161            2726.336350   -0.00000692   down        5.510e-06           P1 (1)
2600/4  -7.095728         0.336903          2618.983120  18.554428            4094.548278   0.00000173    up          1.040e-05           P1 (1)
2800/1  -7.014173         0.354584          2756.433175  19.992046            5132.486126   -0.00000310   down        9.920e-05           P1 (1)
500/1   -7.641330         0.065320          507.778289   15.664414            386.263561    -0.00000030   down        1.060e-07           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
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 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.26 K
Uncertainty = 88.18 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/cost_table.out
Collected 80 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns)  = 80
Total wall time                 = 12:37:27
Total seconds                  = 45447
Total GPU hours                = 12.62
====================================
slurm.56395656.out 
SLUSCHI_MLP=Allegro-OAM-L
SLUSCHI_CONDA_ENV=chgnet
Mon Jun 22 15:05:38 2026       
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 595.71.05              Driver Version: 595.71.05      CUDA Version: 13.2     |
+-----------------------------------------+------------------------+----------------------+
| GPU  Name                 Persistence-M | Bus-Id          Disp.A | Volatile Uncorr. ECC |
| Fan  Temp   Perf          Pwr:Usage/Cap |           Memory-Usage | GPU-Util  Compute M. |
|                                         |                        |               MIG M. |
|=========================================+========================+======================|
|   0  NVIDIA A100-SXM4-80GB          On  |   00000000:01:00.0 Off |                    0 |
| N/A   29C    P0             58W /  500W |       0MiB /  81920MiB |      0%      Default |
|                                         |                        |             Disabled |
+-----------------------------------------+------------------------+----------------------+

+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|  No running processes found                                                             |
+-----------------------------------------------------------------------------------------+
SLUSCHI_MLP=Allegro-OAM-L
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/POSCAR_Y4P12O36
POSCAR_Y4P12O36
<re.Match object; span=(0, 15), match='POSCAR_Y4P12O36'>
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/slurm.56395656.err
slurm.56395656.err
None
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/slurm.56395656.out
slurm.56395656.out
None
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36 from POSCAR_Y4P12O36
Selected MLP: Allegro-OAM-L
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Done: /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...
Detected successful completion:
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/FlagStop.out = 1
submit_stderr.log 
sbatch: Default cpus_per_task applied: 1
sbatch: Default min_mem_per_node applied for GPU: 24000 MB
submit_stdout.log 
56395656