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Job 7f17d869-1b4e-41a0-a6c6-9e2da9315b6f

Job Information

Name
Pt
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaaaew
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-537806
Created
20260706 09:24:42
Updated
20260813 15:43:14

Melting Temperature

uMLIP: 1524 +/- 34 K
PBE Correction: 1536 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:
   6.4391363200000002        4.5531590800000004       -8.3646815399999994     
  -6.4391383199999996        9.1063181600000007        0.0000000000000000     
   6.4391363200000002        4.5531590800000004        8.3646856199999995     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.496    11.153    11.496    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   5.1766784169637342E-002  -5.1766771544627332E-002   5.1766758919617316E-002
   3.6604638427203948E-002   7.3209236261113086E-002   3.6604620572746341E-002
  -5.9775124213365650E-002   0.0000000000000000        5.9775124213365650E-002
In SUPER-cell, number of atoms:   96 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps
['Pt']
elements: ['Pt']
counts: [96]
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 = -15090.150770
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 12546.128730
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -1639.890270
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 54682.688300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -2644.649321
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0074999999999998
==============================
Iteration 1
Current scale = 1.0074999999999998
Pressure = 53233.184400
New scale = 1.0174999999999998
==============================
Iteration 2
Current scale = 1.0174999999999998
Pressure = 7804.044860
New scale = 1.0274999999999999
==============================
Iteration 3
Current scale = 1.0274999999999999
Pressure = -27934.531480
Step reduced to 0.005
New scale = 1.0225
==============================
Iteration 4
Current scale = 1.0225
Pressure = -12585.436840
New scale = 1.0175
==============================
Iteration 5
Current scale = 1.0175
Pressure = 7804.044860
Step reduced to 0.0025
New scale = 1.02
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 43034.929340
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 4049.022748
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/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 = 7241.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7252.3356571632348
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -16237.931423
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -247.968490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7294.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7280.8684067300019
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -12410.649830
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 9173.942740
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -1798.874230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        0 |        1 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1538.83 K
Uncertainty = 7289.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7286.5755440036955
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1933.625154
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -5503.077502
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 18841.067640
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 7291.098510
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -5503.077502
Step reduced to 0.00125
New scale = 1.01875
==============================
Iteration 5
Current scale = 1.01875
Pressure = 911.532666
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.01875
==============================
Iteration 1
Current scale = 1.01875
Pressure = 8038.811750
New scale = 1.02875
==============================
Iteration 2
Current scale = 1.02875
Pressure = -26631.926000
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 3
Current scale = 1.0237500000000002
Pressure = -10224.328210
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 8038.811740
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 5
Current scale = 1.0212500000000002
Pressure = -1374.779320
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 3099.959950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -6144.019995
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 15708.865930
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 4711.343940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 2672.855740
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        3 |        1 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1482.77 K
Uncertainty = 135.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1483.1905133921380 134.52611749777731
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0074999999999998
==============================
Iteration 1
Current scale = 1.0074999999999998
Pressure = 22328.106030
New scale = 1.0174999999999998
==============================
Iteration 2
Current scale = 1.0174999999999998
Pressure = -25050.890200
Step reduced to 0.005
New scale = 1.0125
==============================
Iteration 3
Current scale = 1.0125
Pressure = -2655.863801
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1500 |        3 |        1 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1508.34 K
Uncertainty = 72.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1508.1307295343422 73.311457066318468
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 14706.683800
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -29996.463900
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = -9477.477810
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 14706.683800
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = 1887.817413
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        1 |        0 |        1
    1500 |        3 |        1 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1519.00 K
Uncertainty = 47.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1518.9417577624708 47.831633915303271
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 4712.624128
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 13138.626580
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -20251.047700
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -2893.084500
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps
['Pt']
elements: ['Pt']
counts: [96]
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 /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        2 |        0 |        2
    1500 |        3 |        1 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1522.21 K
Uncertainty = 39.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1522.1044635143480 39.316864336800492
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 2 0 2
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -2893.084490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -11324.930828
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 8893.700803
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = -2364.967443
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        3 |        1 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1524.08 K
Uncertainty = 33.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1524.1911043034590 33.932225422666143
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
 current fit
           1   1524.1911043034590        33.932225422666143     
 possibilities:
 current fit
           0   1524.1911043034590        33.932225422666143     
 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  -5.910164         0.129900          1010.210114  16.306127            -9781.101886   0.00000236    up          1.850e-08              
1250/1  -5.870647         0.159200          1238.075770  16.432899            -4639.642116   0.00000004    up          4.090e-08              
1375/1  -5.851920         0.173727          1351.049775  16.467560            1577.511634    -0.00000201   down        6.120e-08              
1375/2  -5.852098         0.175075          1361.526775  16.431712            6434.875614    -0.00000578   down        1.180e-07              
1375/3  -5.855523         0.177264          1378.551740  16.459105            731.908385     -0.00000781   down        3.490e-07              
1375/4  -5.860386         0.174250          1355.118055  16.297838            21078.314950   -0.00001249   down        6.710e-08              
1500/1  -5.797068         0.195547          1520.736805  16.835149            -16603.627665  -0.00001332   down        7.090e-07              
1500/2  -5.829901         0.197828          1538.476840  16.546252            4173.965775    -0.00001874   down        1.170e-07              
1500/3  -5.827283         0.191763          1491.311140  16.536795            6795.412297    -0.00001155   down        3.370e-07              
1500/4  -5.727233         0.193463          1504.529935  17.112872            695.199560     -0.00000258   down        4.820e-06              
1625/1  -5.653260         0.207097          1610.563300  17.462409            10351.781259   0.00000496    up          7.930e-06              
1625/2  -5.602359         0.205868          1601.000285  17.937930            -4914.293432   0.00000895    up          3.270e-05              
1625/3  -5.630187         0.204838          1592.993395  17.572676            14627.645935   0.00001364    up          2.390e-05              
1625/4  -5.692034         0.207249          1611.742345  17.237920            10304.679425   0.00000149    up          1.320e-05              
1750/1  -5.581776         0.224099          1742.783865  18.160609            -12576.623472  0.00000880    up          2.860e-05              
2000/1  -5.533851         0.256687          1996.210965  18.466259            -14948.177300  0.00000484    up          6.060e-05              
500/1   -5.986111         0.063955          497.369430   15.960949            -636.106777    0.00000000    up          2.040e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        3 |        1 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1524.23 K
Uncertainty = 33.89 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7f17d869-1b4e-41a0-a6c6-9e2da9315b6f/Pt/Dir_lammps/cost_table.out
Collected 63 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 63
Total wall time                 = 38:43:24
Total seconds                  = 139404
Total GPU hours                = 38.72
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1524.2282741514841
STD_LMP = 33.888278304286025
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.83332158
  PBE_energy_eV_per_atom = -5.90619172
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.65806750
  PBE_energy_eV_per_atom = -5.72989568
DH_LMP_raw_PBE = 0.17525408 eV/atom
DH_LMP_PBE = 0.13281581 eV/atom
DH_PBE = 0.13385778 eV/atom
Cp_solid_PBE = 1.65037708e-04 eV/atom/K
Cp_liquid_PBE = 3.93081042e-04 eV/atom/K
Cp_avg_PBE = 2.47556563e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.17629605 eV/atom
MT_PBE = 1536.18618935 K
Submitted POSCAR 
Pt1
1.0
   2.4146763700000000   -0.0000000000000000    1.3941144400000001
   0.8048917900000000    2.2765795400000002    1.3941144400000001
   0.0000000000000000    0.0000000000000000    2.7882278600000001
Pt
1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 Pt

Returned Output Files

No output files have been received yet.