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Job 3bbab483-659b-4f41-8bc5-54ab41d4875c

Job Information

Name
VC
MLP
mace-mpa-0-medium
Materials Project
mp-aaaaabxi
Status
Failed
Worker
dt-login01.delta.ncsa.illinois.edu-2824747
Created
20260803 13:28:42
Updated
20260813 20:41:46

Melting Temperature

uMLIP: 1941 +/- 144 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.
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:
  -2.0809730000000002        0.0000000000000000        10.404865000000001     
   10.404865000000001        4.1619460000000004        2.0809730000000002     
  -4.1619460000000004        10.404865000000001       -2.0809730000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.611    11.398    11.398    91.910    96.167    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -2.2130335943305064E-002   7.9036914083232365E-002  -3.1614765633292949E-002
   9.4844296899878854E-003   3.4776242196622245E-002   8.2198390646561661E-002
   9.1682820336549550E-002   1.5807382816646474E-002  -6.3229531266585891E-003
In SUPER-cell, number of atoms:   76   76 total:  152
POSCAR_STRCT atoms = 152
Accepted radius = 11 with 152 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps
['V', 'C']
elements: ['V', 'C']
counts: [76, 76]
solid atom IDs: 1:152
liquid atom IDs: 153:304
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 = -7504.082290
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 33466.127700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 12440.303743
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -7504.082290
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 2302.911607
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 72327.520000
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -6087.227911
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = 38262.589500
Step reduced to 0.0025
New scale = 1.0062499999999999
==============================
Iteration 4
Current scale = 1.0062499999999999
Pressure = 16422.592780
New scale = 1.0087499999999998
==============================
Iteration 5
Current scale = 1.0087499999999998
Pressure = -5048.645440
Step reduced to 0.00125
New scale = 1.0074999999999998
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 = 103146.684000
New scale = 1.0174999999999998
==============================
Iteration 2
Current scale = 1.0174999999999998
Pressure = 36832.534210
New scale = 1.0274999999999999
==============================
Iteration 3
Current scale = 1.0274999999999999
Pressure = -13923.997843
Step reduced to 0.005
New scale = 1.0225
==============================
Iteration 4
Current scale = 1.0225
Pressure = 12479.823880
Step reduced to 0.0025
New scale = 1.025
==============================
Iteration 5
Current scale = 1.025
Pressure = 706.905383
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.025
==============================
Iteration 1
Current scale = 1.025
Pressure = 42005.679100
New scale = 1.035
==============================
Iteration 2
Current scale = 1.035
Pressure = -5873.438450
Step reduced to 0.005
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 15601.944410
Step reduced to 0.0025
New scale = 1.0325
==============================
Iteration 4
Current scale = 1.0325
Pressure = -5922.877555
Step reduced to 0.00125
New scale = 1.03125
==============================
Iteration 5
Current scale = 1.03125
Pressure = 6127.833070
Step reduced to 0.000625
New scale = 1.031875
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/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 = 6606.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.1134499371519
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: 1.031875
==============================
Iteration 1
Current scale = 1.031875
Pressure = 51402.617500
New scale = 1.041875
==============================
Iteration 2
Current scale = 1.041875
Pressure = 9944.283490
New scale = 1.0518750000000001
==============================
Iteration 3
Current scale = 1.0518750000000001
Pressure = -13613.659820
Step reduced to 0.005
New scale = 1.0468750000000002
==============================
Iteration 4
Current scale = 1.0468750000000002
Pressure = -18546.852171
New scale = 1.0418750000000003
==============================
Iteration 5
Current scale = 1.0418750000000003
Pressure = 10200.820800
Step reduced to 0.0025
New scale = 1.0443750000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/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 = 10791.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10785.057204310546
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: 1.031875
==============================
Iteration 1
Current scale = 1.031875
Pressure = 29810.292800
New scale = 1.041875
==============================
Iteration 2
Current scale = 1.041875
Pressure = -10673.190380
Step reduced to 0.005
New scale = 1.0368750000000002
==============================
Iteration 3
Current scale = 1.0368750000000002
Pressure = 3611.405610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/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 = 10862.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10871.827111724189
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: 1.031875
==============================
Iteration 1
Current scale = 1.031875
Pressure = 101.309801
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.031875
==============================
Iteration 1
Current scale = 1.031875
Pressure = 5736.546340
New scale = 1.041875
==============================
Iteration 2
Current scale = 1.041875
Pressure = -35998.873000
Step reduced to 0.005
New scale = 1.0368750000000002
==============================
Iteration 3
Current scale = 1.0368750000000002
Pressure = -13342.829360
New scale = 1.0318750000000003
==============================
Iteration 4
Current scale = 1.0318750000000003
Pressure = 4332.110550
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps
['V', 'C']
elements: ['V', 'C']
counts: [76, 76]
solid atom IDs: 1:152
liquid atom IDs: 153:304
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/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        2 |        0 |        2
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2034.07 K
Uncertainty = 10717.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2034.0722972999999 10700.113000171739
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 0 2
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 1200 ...
Using scale from current temperature folder: 1.0318750000000003
==============================
Iteration 1
Current scale = 1.0318750000000003
Pressure = 8930.433930
New scale = 1.0418750000000003
==============================
Iteration 2
Current scale = 1.0418750000000003
Pressure = -31648.009616
Step reduced to 0.005
New scale = 1.0368750000000004
==============================
Iteration 3
Current scale = 1.0368750000000004
Pressure = -16403.823410
New scale = 1.0318750000000005
==============================
Iteration 4
Current scale = 1.0318750000000005
Pressure = 5773.434060
Step reduced to 0.0025
New scale = 1.0343750000000005
==============================
Iteration 5
Current scale = 1.0343750000000005
Pressure = -4334.848096
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0343750000000005
==============================
Iteration 1
Current scale = 1.0343750000000005
Pressure = -8828.623890
Step reduced to 0.005
New scale = 1.0293750000000006
==============================
Iteration 2
Current scale = 1.0293750000000006
Pressure = 28505.726600
Step reduced to 0.0025
New scale = 1.0318750000000005
==============================
Iteration 3
Current scale = 1.0318750000000005
Pressure = 5300.239790
New scale = 1.0343750000000005
==============================
Iteration 4
Current scale = 1.0343750000000005
Pressure = -2492.873680
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: 1.0368750000000002
==============================
Iteration 1
Current scale = 1.0368750000000002
Pressure = 13308.723700
New scale = 1.0468750000000002
==============================
Iteration 2
Current scale = 1.0468750000000002
Pressure = -23464.505470
Step reduced to 0.005
New scale = 1.0418750000000003
==============================
Iteration 3
Current scale = 1.0418750000000003
Pressure = -8365.430620
New scale = 1.0368750000000004
==============================
Iteration 4
Current scale = 1.0368750000000004
Pressure = 9819.964740
Step reduced to 0.0025
New scale = 1.0393750000000004
==============================
Iteration 5
Current scale = 1.0393750000000004
Pressure = -6937.075673
Step reduced to 0.00125
New scale = 1.0381250000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0381250000000004
==============================
Iteration 1
Current scale = 1.0381250000000004
Pressure = 13632.976040
New scale = 1.0481250000000004
==============================
Iteration 2
Current scale = 1.0481250000000004
Pressure = -38193.710290
Step reduced to 0.005
New scale = 1.0431250000000005
==============================
Iteration 3
Current scale = 1.0431250000000005
Pressure = -15203.134730
New scale = 1.0381250000000006
==============================
Iteration 4
Current scale = 1.0381250000000006
Pressure = 5187.212350
Step reduced to 0.0025
New scale = 1.0406250000000006
==============================
Iteration 5
Current scale = 1.0406250000000006
Pressure = -3221.820110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0406250000000006
==============================
Iteration 1
Current scale = 1.0406250000000006
Pressure = -4260.009541
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps
['V', 'C']
elements: ['V', 'C']
counts: [76, 76]
solid atom IDs: 1:152
liquid atom IDs: 153:304
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/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        3 |        1 |        4
    2400 |        0 |        3 |        3
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2010.77 K
Uncertainty = 10469.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2010.7747193540001 10464.104654022671
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 3 3
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 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0343750000000005
==============================
Iteration 1
Current scale = 1.0343750000000005
Pressure = -24614.554330
Step reduced to 0.005
New scale = 1.0293750000000006
==============================
Iteration 2
Current scale = 1.0293750000000006
Pressure = -11452.701000
New scale = 1.0243750000000007
==============================
Iteration 3
Current scale = 1.0243750000000007
Pressure = 24444.741600
Step reduced to 0.0025
New scale = 1.0268750000000006
==============================
Iteration 4
Current scale = 1.0268750000000006
Pressure = 16628.626630
New scale = 1.0293750000000006
==============================
Iteration 5
Current scale = 1.0293750000000006
Pressure = -5237.032290
Step reduced to 0.00125
New scale = 1.0281250000000006
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: 1.0406250000000006
==============================
Iteration 1
Current scale = 1.0406250000000006
Pressure = -21720.962930
Step reduced to 0.005
New scale = 1.0356250000000007
==============================
Iteration 2
Current scale = 1.0356250000000007
Pressure = -2266.276190
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
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 |        3 |        1 |        4
    2200 |        0 |        1 |        1
    2400 |        0 |        3 |        3
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2067.14 K
Uncertainty = 154.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2066.9186736290699 155.55339913178406
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 0 3 3
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: 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: 1.0343750000000005
==============================
Iteration 1
Current scale = 1.0343750000000005
Pressure = -13760.425290
Step reduced to 0.005
New scale = 1.0293750000000006
==============================
Iteration 2
Current scale = 1.0293750000000006
Pressure = 13705.592440
Step reduced to 0.0025
New scale = 1.0318750000000005
==============================
Iteration 3
Current scale = 1.0318750000000005
Pressure = -9003.048450
Step reduced to 0.00125
New scale = 1.0306250000000006
==============================
Iteration 4
Current scale = 1.0306250000000006
Pressure = 3789.214760
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: 1.0356250000000007
==============================
Iteration 1
Current scale = 1.0356250000000007
Pressure = 551.234840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0356250000000007
==============================
Iteration 1
Current scale = 1.0356250000000007
Pressure = 5438.811820
New scale = 1.0456250000000007
==============================
Iteration 2
Current scale = 1.0456250000000007
Pressure = -30851.554277
Step reduced to 0.005
New scale = 1.0406250000000008
==============================
Iteration 3
Current scale = 1.0406250000000008
Pressure = -16712.244921
New scale = 1.035625000000001
==============================
Iteration 4
Current scale = 1.035625000000001
Pressure = -668.126291
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.035625000000001
==============================
Iteration 1
Current scale = 1.035625000000001
Pressure = 863.002310
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps
['V', 'C']
elements: ['V', 'C']
counts: [76, 76]
solid atom IDs: 1:152
liquid atom IDs: 153:304
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/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    1875 |        1 |        0 |        1
    2000 |        3 |        1 |        4
    2200 |        0 |        3 |        3
    2400 |        0 |        3 |        3
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2038.11 K
Uncertainty = 62.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2038.0543108783318 62.564827065527354
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 0 3 3
2400 0 3 3
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 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: 1.0306250000000006
==============================
Iteration 1
Current scale = 1.0306250000000006
Pressure = -4693.967580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0306250000000006
==============================
Iteration 1
Current scale = 1.0306250000000006
Pressure = 823.358280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0306250000000006
==============================
Iteration 1
Current scale = 1.0306250000000006
Pressure = 6766.388490
New scale = 1.0406250000000006
==============================
Iteration 2
Current scale = 1.0406250000000006
Pressure = -42764.424100
Step reduced to 0.005
New scale = 1.0356250000000007
==============================
Iteration 3
Current scale = 1.0356250000000007
Pressure = -20611.483773
New scale = 1.0306250000000008
==============================
Iteration 4
Current scale = 1.0306250000000008
Pressure = 2860.972380
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
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.035625000000001
==============================
Iteration 1
Current scale = 1.035625000000001
Pressure = 13866.990570
New scale = 1.045625000000001
==============================
Iteration 2
Current scale = 1.045625000000001
Pressure = -33117.356800
Step reduced to 0.005
New scale = 1.040625000000001
==============================
Iteration 3
Current scale = 1.040625000000001
Pressure = -24000.414140
New scale = 1.0356250000000011
==============================
Iteration 4
Current scale = 1.0356250000000011
Pressure = -480.210150
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 11
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 |        2 |        2 |        4
    2000 |        3 |        1 |        4
    2200 |        0 |        4 |        4
    2400 |        0 |        3 |        3
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1940.56 K
Uncertainty = 142.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1940.6901030322119 143.44470223625581
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 2 2 4
2000 3 1 4
2200 0 4 4
2400 0 3 3
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
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 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0281250000000006
==============================
Iteration 1
Current scale = 1.0281250000000006
Pressure = 7332.831120
New scale = 1.0381250000000006
==============================
Iteration 2
Current scale = 1.0381250000000006
Pressure = -35597.786600
Step reduced to 0.005
New scale = 1.0331250000000007
==============================
Iteration 3
Current scale = 1.0331250000000007

Error

Job lease expired while running. Marked failed and abandoned.
Submitted POSCAR 
V1 C1
1.0
   0.0000000000000000    2.0809730000000002    2.0809730000000002
   2.0809730000000002    0.0000000000000000    2.0809730000000002
   2.0809730000000002    2.0809730000000002    0.0000000000000000
V C
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 V
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.