SLUSCHI Job d3872b30-4e60-4f21-b737-215ebd753c16

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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.0000000000000001E-008  -4.0000000000000001E-008  -13.996394040000000     
  -14.141437520000000        2.8570012399999998       -2.0999999996718088E-006
   2.0202071600000009        14.285006319999999        2.0999999996718088E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.996    14.427    14.427    86.628    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   1.2378167445937386E-008  -6.8749884657173563E-002   1.3749976815929215E-002
   8.7526865521263331E-009   9.7227124806477418E-003   6.8058926724130886E-002
  -7.1446973923577892E-002   1.6869251325115112E-010  -2.3379994391772668E-010
In SUPER-cell, number of atoms:   96   96 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps
['Pu', 'N']
elements: ['Pu', 'N']
counts: [96, 96]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 = 291.264795
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 = 25579.944100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -9864.193830
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 5895.528834
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -2659.673008
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 49745.534700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 23652.832570
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 2511.648420
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 20905.690380
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -928.129020
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/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 = 6627.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6606.7574508619236
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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 13353.516200
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = 6872.786860
New scale = 1.0575
==============================
Iteration 3
Current scale = 1.0575
Pressure = -6926.764290
Step reduced to 0.005
New scale = 1.0525000000000002
==============================
Iteration 4
Current scale = 1.0525000000000002
Pressure = 3934.636060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/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 = 10806.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10811.446566381404
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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 12135.951800
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = 771.324180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/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
    2000 |        1 |        0 |        1
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10406.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10448.184372250753
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = -820.195710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = -1504.094200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 3738.115190
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2310.9660599097733
STD_LMP = 86.86410577757076
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 = 2310.9660599097733
STD_LMP = 86.86410577757076
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 ===
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -7109.004820
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 3138.648350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3554.451520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 9954.489860
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -8961.710792
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -2724.316340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2402.54 K
Uncertainty = 9490.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9465.0446297084582
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 4
2800 0 4 4
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -466.138540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -1350.922534
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = 6403.792650
New scale = 1.0475
==============================
Iteration 2
Current scale = 1.0475
Pressure = -12857.207556
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -5276.461940
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 5283.256672
Step reduced to 0.0025
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = -774.011090
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2412.14 K
Uncertainty = 152.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.8894190145570 151.75621075487265
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
 current fit
           1   2411.8894190145570        151.75621075487265     
 possibilities:
 current fit
           0   2411.8894190145570        151.75621075487265     
 possibilities:
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 628.678659
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 2069.387280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 1243.929340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 5405.108480
New scale = 1.0575
==============================
Iteration 2
Current scale = 1.0575
Pressure = -1528.693610
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 1147.908830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 683.608732
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = -1447.318770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = -977.788800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        6 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2310.51 K
Uncertainty = 86.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2310.9466073523308 86.178381389407477
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 6 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2310.9466073523308        86.178381389407477     
 possibilities:
 current fit
           0   2310.9466073523308        86.178381389407477     
 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  -12.448284        0.128374          995.737360   15.631310            -2566.130461   0.00000052    up          9.360e-09                 
1500/1  -12.351382        0.194439          1508.173430  15.681848            20944.011450   -0.00001054   down        2.250e-07           P1 (1)
2000/1  -12.271561        0.261606          2029.159750  16.529263            -11995.785565  -0.00002346   down        1.720e-07           P1 (1)
2000/2  -12.232356        0.260241          2018.566860  16.698028            -13493.000970  -0.00002217   down        2.590e-07           P1 (1)
2000/3  -12.271607        0.259200          2010.491820  16.193927            9461.629375    -0.00001497   down        9.900e-08           P1 (1)
2000/4  -12.238762        0.261636          2029.388095  16.789207            -19419.597115  -0.00002546   down        2.750e-07           P1 (1)
2400/1  -12.101467        0.313529          2431.898865  17.534030            -17898.032535  -0.00001443   down        2.690e-06           P1 (1)
2400/2  -12.066769        0.311064          2412.776915  17.670769            -9805.611408   -0.00000479   down        1.050e-05           P1 (1)
2400/3  -12.041913        0.308345          2391.691235  17.787037            -7563.095372   -0.00000367   down        2.550e-06           P1 (1)
2400/4  -12.034911        0.309156          2397.981190  17.812568            -7514.472625   -0.00000437   down        3.260e-06           P1 (1)
2400/5  -12.038375        0.309556          2401.085885  17.817265            -6251.891199   -0.00000125   down        1.460e-05           P1 (1)
2400/6  -12.049352        0.310594          2409.136115  17.890501            -12812.839164  -0.00000551   down        1.170e-05           P1 (1)
2400/7  -12.053454        0.312685          2425.354715  17.850203            -13802.831416  -0.00000633   down        6.240e-06           P1 (1)
2400/8  -12.063284        0.308683          2394.313835  17.681599            -11251.801940  -0.00000855   down        4.370e-06           P1 (1)
2600/1  -11.922773        0.333457          2586.473835  18.421333            1837.716318    0.00000769    up          3.060e-05           P1 (1)
2600/2  -11.932560        0.333295          2585.215690  18.313473            2550.493404    0.00000800    up          1.690e-05           P1 (1)
2600/3  -11.949996        0.336985          2613.835185  18.189142            3537.527450    0.00000898    up          2.220e-05           P1 (1)
2600/4  -11.889914        0.335706          2603.914400  18.457462            7043.438420    0.00000980    up          2.840e-05           P1 (1)
2800/1  -11.822093        0.362760          2813.763580  19.019268            6541.269188    0.00001132    up          5.610e-05           P1 (1)
2800/2  -11.826187        0.355458          2757.123705  18.808139            11577.768739   0.00001809    up          4.860e-05           P1 (1)
2800/3  -11.828661        0.359709          2790.096320  19.019556            5862.565425    0.00001198    up          5.450e-05           P1 (1)
2800/4  -11.810882        0.358856          2783.477650  19.062489            7988.824247    0.00001445    up          7.640e-05           P1 (1)
500/1   -12.519165        0.064672          501.627593   15.312190            585.358446     0.00000005    up          2.050e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 14
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        6 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2310.97 K
Uncertainty = 86.86 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d3872b30-4e60-4f21-b737-215ebd753c16/PuN/Dir_lammps/cost_table.out
Collected 64 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 64
Total wall time                 = 2:46:56
Total seconds                  = 10016
Total GPU hours                = 2.78
====================================

Submitted POSCAR

Pu1 N1
1.0
   3.0303081199999999    0.0000000100000000    1.7495497799999999
   1.0101030600000001    2.8570012700000000    1.7495497799999999
   0.0000000100000000    0.0000000100000000    3.4990985100000001
Pu N
1 1
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Pu
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.

Job d3872b30-4e60-4f21-b737-215ebd753c16

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files