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Job e8727727-7ca6-4dbf-bea9-8baa526b7ae4

Job Information

Name
VC
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaabxi
Status
Completed
Worker
sc036-2293533
Created
20260918 22:07:21
Updated
20261015 15:12:02

Melting Temperature

uMLIP: 2102 +/- 101 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

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 ΔHuMLIP/Tm,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 Cp,solid Cp,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

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -8.3238920000000007        6.2429190000000006        10.404865000000001     
   8.3238920000000007        12.485838000000001        0.0000000000000000     
  -8.3238920000000007        6.2429190000000006       -10.404865000000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.715    15.006    14.715    87.752    90.000    87.752
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -4.0045369802171070E-002   4.0045369802171070E-002  -4.0045369802171070E-002
   2.6696913201447379E-002   5.3393826402894758E-002   2.6696913201447379E-002
   4.8054443762605280E-002   0.0000000000000000       -4.8054443762605280E-002
In SUPER-cell, number of atoms:  180  180 total:  360
POSCAR_STRCT atoms = 360
Accepted radius = 14 with 360 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps
['V', 'C']
elements: ['V', 'C']
counts: [180, 180]
solid atom IDs: 1:360
liquid atom IDs: 361:720
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 = -3419.055062
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 33824.970700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -40458.388600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6285.058651
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 32161.334100
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 12271.827530
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 117308.235000
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 55801.571400
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -3396.692323
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 45871.170180
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -9720.927219
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 14038.984370
Step reduced to 0.0025
New scale = 1.0325000000000002
==============================
Iteration 4
Current scale = 1.0325000000000002
Pressure = -3239.265430
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/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 = 7234.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7267.4216671206623
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -12998.075955
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 14883.623220
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 2201.602560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/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
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6980.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6977.5732487589275
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2102.4950793260236
STD_LMP = 102.00127323600155
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2102.4950793260236
STD_LMP = 102.00127323600155
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Pressure = -8582.330484
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 19928.748000
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 3142.790375
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1919.14 K
Uncertainty = 6714.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6706.0128979710353
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 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
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 14193.533200
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -35347.211450
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -12442.621440
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 6956.959074
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -3330.753937
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -6361.068564
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 18978.989040
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 6832.679240
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -5839.110220
Step reduced to 0.00125
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = 2254.387670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 3601.431187
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 7383.871550
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -28314.462450
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -16514.383870
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 8171.511890
Step reduced to 0.0025
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -4854.193080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -7798.008859
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 21767.542300
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 5912.659610
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -5986.708290
Step reduced to 0.00125
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = 3018.717332
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 1589.680683
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        4 |        0 |        4
    2000 |        2 |        2 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1998.81 K
Uncertainty = 5520.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1998.8081856290000 5517.0988521956970
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
=== 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: 1 MD duplicate(s) at 2200.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 13338.824790
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -20529.202370
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -5246.799198
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 17454.460100
Step reduced to 0.0025
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = 6489.768580
New scale = 1.0387500000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1995.47 K
Uncertainty = 5570.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1995.4711396559599 5549.1346390938870
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 0 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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
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
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -4318.662652
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -5772.432830
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 2
Current scale = 1.0337500000000006
Pressure = 12847.491920
Step reduced to 0.0025
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = 2086.606520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 1944.958542
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049. = 2049.12 K
Uncertainty = 6919.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.1171357250000 6898.6456170020037
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 1 3 4
=== 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: 1 MD duplicate(s) at 2400.0000000000000 K
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
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 15534.898000
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.046250000Pressure = -22650.350150
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = -6818.326140
New scale = 1.0362500000000008
==============================
Iteration 4
Current scale = 1.0362500000000008
Pressure = 19818.991460
Step reduced to 0.0025
New scale = 1.0387500000000007
==============================
Iteration 5
Current scale = 1.0387500000000007
Pressure = 1369.957670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
    1875 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        1 |        3 |        4
    2400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2065.38 K
Uncertainty = 7793.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2065.3761203399999 7783.7339794100753
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 1 3 4
2400 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0387500000000007
==============================
Iteration 1
Current scale = 1.0387500000000007
Pressure = 7626.462720
New scale = 1.0487500000000007
==============================
Iteration 2
Current scale = 1.0487500000000007
Pressure = -31915.075380
Step reduced to 0.005
New scale = 1.0437500000000008
==============================
Iteration 3
Current scale = 1.0437500000000008
Pressure = -13920.353552
New scale = 1.038750000000001
==============================
Iteration 4
Current scale = 1.038750000000001
Pressure = 2650.381720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.038750000000001
==============================
Iteration 1
Current scale = 1.038750000000001
Pressure = 8318.604190
New scale = 1.048750000000001
==============================
Iteration 2
Current scale = 1.048750000000001
Pressure = -36138.901070
Step reduced to 0.005
New scale = 1.043750000000001
==============================
Iteration 3
Current scale = 1.043750000000001
Pressure = -12510.352990
New scale = 1.0387500000000012
==============================
Iteration 4
Current scale = 1.0387500000000012
Pressure = 7340.844920
Step reduced to 0.0025
New scale = 1.0412500000000011
==============================
Iteration 5
Current scale = 1.0412500000000011
Pressure = -2111.100558
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0412500000000011
==============================
Iteration 1
Current scale = 1.0412500000000011
Pressure = -1978.754620
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        1 |        3 |        4
    2400 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2091.16 K
Uncertainty = 8089.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2091.1645436754998 8078.7245760549504
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 1 3 4
2400 1 3 4
=== 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0412500000000011
==============================
Iteration 1
Current scale = 1.0412500000000011
Pressure = 11579.038840
New scale = 1.0512500000000011
==============================
Iteration 2
Current scale = 1.0512500000000011
Pressure = -27410.979387
Step reduced to 0.005
New scale = 1.0462500000000012
==============================
Iteration 3
Current scale = 1.0462500000000012
Pressure = -9524.963586
New scale = 1.0412500000000013
==============================
Iteration 4
Current scale = 1.0412500000000013
Pressure = 3533.986007
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhonghong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        1 |        3 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2084.92 K
Uncertainty = 8133.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2084.9154814898998 8103.4110053885952
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 1 3 4
2400 1 3 4
2600 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0412500000000013
==============================
Iteration 1
Current scale = 1.0412500000000013
Pressure = 2813.550310
Converged!
Now running full trajectoryCompleted!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0412500000000013
==============================
Iteration 1
Current scale = 1.0412500000000013
Pressure = 2562.156160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0412500000000013
==============================
Iteration 1
Current scale = 1.0412500000000013
Pressure = 10591.939800
New scale = 1.0512500000000014
==============================
Iteration 2
Current scale = 1.0512500000000014
Pressure = -24326.973980
Step reduced to 0.005
New scale = 1.0462500000000015
==============================
Iteration 3
Current scale = 1.0462500000000015
Pressure = -12266.609130
New scale = 1.0412500000000016
==============================
Iteration 4
Current scale = 1.0412500000000016
Pressure = 8449.064990
Step reduced to 0.0025
New scale = 1.0437500000000015
==============================
Iteration 5
Current scale = 1.0437500000000015
Pressure = -5794.787805
Step reduced to 0.00125
New scale = 1.0425000000000015
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        1 |        3 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2095.76 K
Uncertainty = 111.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2095.0536538609217 112.53539577050013
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 1 3 4
2400 1 3 4
2600 0 4 4
 current fit
           1   2095.0536538609217        112.53539577050013     
 possibilities:
 current fit
           1   2095.3532811396644        112.44757526524629     
 possibilities:
   500.00000000000000                2           0           2
           1   2094.5660865297964        112.31077720037491     
   1000.0000000000000                2           0           2
           1   2095.3482851790909        110.13322689719193     
   1000.0000000000000                2           0           2
           1   2094.9737936219785        110.57494080213738     
   1500.0000000000000                2           0           2
           1   2097.1949464888908        105.82108615663368     
   1500.0000000000000                2           0           2
           1   2097.3184549473690        105.54187278905817     
   1750.0000000000000                2           0           2
           1   2101.9652833770874        102.14874435996869     
   1750.0000000000000                2           0           2
           1   2101.7205021070126        101.97029860370215     
   1875.0000000000000                8           0           8
           1   2126.0165401475197        85.006670581741560     
   1875.0000000000000                6           2           8
           1   2049.1980131241235        148.16908639459561     
   2000.0000000000000                4           4           8
           1   2072.1620920866644        108.18678257465167     
   2000.0000000000000                5           3           8
           1   2115.3030459113925        97.172153908191959     
   2200.0000000000000                2           6           8
           1   2074.6965539670286        97.166125640430366     
   2200.0000000000000                3           5           8
           1   2117.4214411665057        110.46907635030028     
   2400.0000000000000                2           6           8
           1   2098.3732224323539        112.35385873566848     
   2400.0000000000000                1           7           8
           1   2070.4753838759420        85.097329422201867     
   2600.0000000000000                0           8           8
           1   2081.7467634092950        88.821310092204698     
   750.00000000000000                4           0           4
           1   2095.4795658210069        111.44246504085788     
   1250.0000000000000                4           0           4
           1   2097.5332406793955        103.72308456230607     
   1625.0000000000000                4           0           4
           1   2106.5838300347646        93.210587406847850     
   1812.5000000000000                4           0           4
           1   2118.5484499294089        86.480675519065144     
   1937.5000000000000                3           1           4
           1   2102.5586459993742        100.24347286216101     
   2100.0000000000000                1           3           4
           1   2050.9807258433475        99.907591838265873     
   2300.0000000000000                1           3           4
           1   2089.7272778461147        103.28750719737043     
   2500.0000000000000                0   4           4
           1   2076.8467013421828        86.958639895718562     
=== 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 2 MD duplicate(s) at 1750.0000000000000 K
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
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1750, 1750, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -4108.204800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 12
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        1 |        3 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2102.41 K
Uncertainty = 102.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2101.7658151518585 100.92313875624626
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 2 2 4
2200 1 3 4
2400 1 3 4
2600 0 4 4
 current fit
           1   2101.7658151518585        100.92313875624626     
 possibilities:
 current fit
           1   2102.2945093916428        101.77710081407571     
 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  -9.427675         0.128993          999.318029   9.302844             -3805.591566   0.00000024    up          1.670e-08           P1 (1) 
1500/1  -9.269156         0.196170          1519.746235  9.672753             2730.345412    -0.00001145   down        4.590e-07           P1 (1) 
1750/1  -9.203143         0.226945          1758.164450  9.759488             11700.702305   -0.00001276   down        1.750e-06           P1 (1) 
1750/2  -9.155396         0.229208          1775.698515  9.826717             9639.123695    -0.00001025   down        2.090e-06           P1 (1) 
1875/1  -9.157733         0.244835          1896.761890  9.871108             928.852673     -0.00001483   down        2.110e-06                  
1875/2  -9.152922         0.244165          1891.570900  9.843612             10393.340225   -0.00001131   down        1.500e-06           P1 (1) 
1875/3  -9.143228         0.242682          1880.083780  9.839290             10302.874655   -0.00000686   down        2.070e-06           P1 (1) 
1875/4  -9.162874         0.242303          1877.144535  9.844254             3123.964030    -0.00001517   down        4.820e-08           P1 (1) 
2000/1  -9.102032         0.261287          2024.219395  9.995889             2822.302582    -0.00001065   down        3.230e-06           P1 (1) 
2000/2  -9.131797         0.261671          2027.192260  9.933817             -776.710503    -0.00001516   down        3.100e-06           P1 (1) 
2000/3  -9.124893         0.260457          2017.785650  9.951096             728.584027     -0.00001512   down        1.110e-06           P1 (1) 
2000/4  -9.139699         0.260310          2016.650510  9.928674             2091.732535    -0.00001513   down        1.040e-06           P1 (1) 
2200/1  -9.086948         0.289490          2242.708310  10.059554            -3165.026133   -0.00002058   down        5.460e-06           P1 (1) 
2200/2  -9.077751         0.282402          2187.798505  10.037939            1712.286324    -0.00001418   down        5.360e-06           P1 (1) 
2200/3  -9.080673         0.284503          2204.071070  10.036613            -3069.175250   -0.00001444   down        2.360e-06           P1 (1) 
2200/4  -9.065680         0.287862          2230.097930  10.095683            -1527.800641   -0.00001466   down        3.680e-06           P1 (1) 
2400/1  -8.995991         0.311462          2412.926805  10.242582            -6491.864130   -0.00001095   down        7.930e-06           P1 (1) 
2400/2  -9.026810         0.309804          2400.080020  10.149630            -686.688479    -0.00000867   down        8.970e-06           P1 (1) 
2400/3  -9.010934         0.309408          2397.014610  10.183249            2464.941434    -0.00001091   down        6.260e-06           P1 (1) 
2400/4  -9.028134         0.312787          2423.188215  10.160193            1819.125879    -0.00001562   down        2.760e-06           P1 (1) 
2600/1  -8.940185         0.335815          2601.590285  10.413595            -12711.497140  -0.00000974   down        1.210e-05           P1 (1) 
2600/2  -8.934473         0.338363          2621.330515  10.414313            -12066.348990  -0.00000557   down        1.520e-05           P1 (1) 
2600/3  -8.921057         0.335407          2598.433180  10.407830            -7885.057416   -0.00000727   down        1.680e-05           P1 (1) 
2600/4  -8.950574         0.337834          2617.229200  10.376418            -7096.776861   -0.00000977   down        1.370e-05           P1 (1) 
500/1   -9.496151         0.064577          500.282945   9.156067             2408.983960    -0.00000009   down        2.340e-11           P-1 (2)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 12
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 |        4 |        0 |        4
    2000 |        2 |        2 |        4
    2200 |        1 |        3 |        4
    2400 |        1 |        3 |        4
    2600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2102.50 K
Uncertainty = 102.00 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e8727727-7ca6-4dbf-bea9-8baa526b7ae4/VC/Dir_lammps/cost_table.out
Collected 103 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns)  = 103
Total wall time                 = 9:08:50
Total seconds                  = 32930
Total GPU hours                = 9.15
====================================
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.