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

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
PBE	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
uMLIP (R2SCAN sample set)	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
R2SCAN	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔH_uMLIP/T_m,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set	C_p,solid	C_p,liquid
uMLIP (PBE sample set)	— J/(mol of atoms K) — eV/(atom K)	— J/(mol of atoms K) — eV/(atom K)
uMLIP (R2SCAN sample set)	— J/(mol of atoms K) — eV/(atom K)	— J/(mol of atoms K) — eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
—	—	—

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
Pressure = -21567.116448
New scale = 1.0281250000000008
==============================
Iteration 4
Current scale = 1.0281250000000008
Pressure = 1904.642370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0281250000000008
==============================
Iteration 1
Current scale = 1.0281250000000008
Pressure = 285.808570
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 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        2 |        0 |        2
    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          = 1963.42 K
Uncertainty = 107.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1963.6834423955586 107.50897074942512
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
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 1200 ...
Using scale from current temperature folder: 1.0281250000000008
==============================
Iteration 1
Current scale = 1.0281250000000008
Pressure = 9361.748782
New scale = 1.0381250000000009
==============================
Iteration 2
Current scale = 1.0381250000000009
Pressure = -36664.505050
Step reduced to 0.005
New scale = 1.033125000000001
==============================
Iteration 3
Current scale = 1.033125000000001
Pressure = -10363.765453
New scale = 1.028125000000001
==============================
Iteration 4
Current scale = 1.028125000000001
Pressure = 7448.022660
Step reduced to 0.0025
New scale = 1.030625000000001
==============================
Iteration 5
Current scale = 1.030625000000001
Pressure = -9990.567102
Step reduced to 0.00125
New scale = 1.029375000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.029375000000001
==============================
Iteration 1
Current scale = 1.029375000000001
Pressure = 7661.029670
New scale = 1.039375000000001
==============================
Iteration 2
Current scale = 1.039375000000001
Pressure = -45291.993000
Step reduced to 0.005
New scale = 1.0343750000000012
==============================
Iteration 3
Current scale = 1.0343750000000012
Pressure = -17251.507870
New scale = 1.0293750000000013
==============================
Iteration 4
Current scale = 1.0293750000000013
Pressure = -1729.475390
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
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 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    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          = 1983.25 K
Uncertainty = 81.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1982.9186329738332 81.409115695451163
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 3 1 4
2200 0 4 4
2400 0 3 3
2800 0 1 1
 current fit
           1   1982.9186329738332        81.409115695451163     
 possibilities:
 current fit
           1   1983.0721030801917        81.213382629309592     
 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  -9.382360         0.129109          1002.123625  9.408508             1745.741517    -0.00000056   down        1.890e-08              
1500/1  -9.186452         0.195420          1516.822875  9.809809             5817.092290    -0.00000543   down        2.200e-08              
1750/1  -9.134147         0.227497          1765.798625  9.969299             -5524.391780   -0.00000667   down        1.920e-06              
1750/2  -9.147473         0.228082          1770.342085  9.879954             6694.205218    -0.00000455   down        3.590e-07              
1750/3  -9.139083         0.224832          1745.113305  9.924538             7132.487697    -0.00000210   down        1.190e-06              
1750/4  -9.159230         0.227650          1766.991135  9.921639             4653.772395    -0.00000838   down        1.020e-06              
1875/1  -9.102770         0.245245          1903.560780  10.087691            130.150037     -0.00000672   down        1.410e-06              
1875/2  -9.112886         0.243395          1889.201405  9.982664             3228.878625    -0.00000515   down        4.800e-06              
1875/3  -9.096388         0.241731          1876.282385  10.005800            2314.634631    -0.00000336   down        1.020e-06              
1875/4  -9.151632         0.243679          1891.406740  9.960967             1952.331779    -0.00000796   down        4.890e-06              
2000/1  -9.060802         0.257853          2001.419510  10.246515            -13435.024938  -0.00000754   down        2.360e-06              
2000/2  -9.122330         0.259103          2011.120545  9.993158             2040.566605    -0.00000894   down        1.990e-06              
2000/3  -9.039753         0.259658          2015.434785  10.218454            -5180.520165   0.00000085    up          5.150e-06              
2000/4  -9.085431         0.260508          2022.031995  10.165592            -6567.264925   -0.00000767   down        2.530e-06              
2200/1  -9.000000         0.280731          2178.995680  10.314545            -1436.594468   0.00000054    up          4.700e-06              
2200/2  -9.009236         0.286432          2223.244460  10.380712            -11863.596515  -0.00000639   down        9.570e-06              
2200/3  -8.984677         0.284917          2211.487340  10.323561            826.984779     0.00000101    up          3.920e-06              
2200/4  -9.024686         0.284083          2205.016405  10.282359            -7595.726930   -0.00000608   down        9.780e-06              
2400/1  -8.887542         0.307010          2382.970940  10.559462            -4296.837761   0.00001043    up          1.490e-05              
2400/2  -8.888927         0.305596          2371.996570  10.545967            10653.617181   0.00001059    up          1.930e-05              
2400/3  -8.879253         0.308950          2398.030165  10.555686            -2306.278185   0.00000921    up          2.150e-05              
2800/1  -8.678986         0.358855          2785.388735  10.998800            -931.198104    0.00002166    up          6.910e-05              
500/1   -9.479223         0.064208          498.372927   9.154909             -801.172458    -0.00000007   down        1.290e-08              
======================================================================================================================================================
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 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    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          = 1982.95 K
Uncertainty = 81.67 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/3bbab483-659b-4f41-8bc5-54ab41d4875c/VC/Dir_lammps/cost_table.out
Collected 110 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 110
Total wall time                 = 106:12:56
Total seconds                  = 382376
Total GPU hours                = 106.22
====================================

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.

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

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files