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Job d337655a-e552-4215-bc5c-8982eccd886b

Job Information

Name
NpN
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaadvw
Status
Completed
Worker
sc036-1864407
Created
20260919 21:38:07
Updated
20261015 15:11:43

Melting Temperature

uMLIP: 1978 +/- 40 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:
   8.0888647799999998        5.7196925600000004       -10.507747620000000     
  -8.0888669200000010        11.439385200000000        0.0000000000000000     
   8.0888647799999998        5.7196925600000004        10.507747620000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.442    14.010    14.442    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   4.1208910493702990E-002  -4.1208910205513302E-002   4.1208910493702990E-002
   2.9139100316488600E-002   5.8278185214828943E-002   2.9139100316488600E-002
  -4.7583936927483993E-002   0.0000000000000000        4.7583936927483993E-002
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/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps
['Np', 'N']
elements: ['Np', '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 = -19182.931800
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -457.613590
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 38313.987000
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -1523.306985
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 34981.107300
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = 5117.252749
New scale = 1.025
==============================
Iteration 3
Current scale = 1.025
Pressure = -17385.000170
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -6999.951440
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = 10154.057170
Step reduced to 0.0025
New scale = 1.0175
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 20299.679950
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -1843.009680
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/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 = 7268.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7243.5527840633877
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -9974.404613
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 616.424505
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/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 = 6985.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6989.2073060407220
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -9797.263280
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 4698.680169
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/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 = 6713.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6715.2108225561542
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 5977.477220
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -13711.386948
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -6477.603756
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -1258.110390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 8640.081950
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -12107.529910
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -8207.749390
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 2978.449230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 748.683712
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -3348.864460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -5849.907915
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 7273.811570
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 3757.037760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -188.173120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1996.33 K
Uncertainty = 5762.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1996.3313258439998 5753.5408158278860
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 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: 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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 9528.723610
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -7591.397540
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -1857.134970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 |        1 |        3 |        4
    2200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1993.63 K
Uncertainty = 4974.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1993.6251389817699 4941.1482605786687
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 1 3 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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -7761.953770
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 2401.135608
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 1977.5692746205596
STD_LMP = 39.172221231853854
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 = 1977.5692746205596
STD_LMP = 39.172221231853854
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!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 8105.670940
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -13631.722820
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -601.920742
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -2894.185910
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/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 |        1 |        3 |        4
    2200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1977.68 K
Uncertainty = 39.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1977.8333450263876 39.169570694741012
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 1 3 4
2200 0 4 4
 current fit
           1   1977.8333450263876        39.169570694741012     
 possibilities:
 current fit
           0   1977.8333450263876        39.169570694741012     
 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  -11.578419        0.129652          1005.652379  14.959033            -4261.975830   -0.00000074   down        2.990e-07           P1 (1)   
1500/1  -11.514870        0.193537          1501.176320  15.052138            7503.173208    -0.00001721   down        5.330e-07           P1 (1)   
1750/1  -11.465681        0.226775          1758.987645  15.315582            3133.626848    -0.00001757   down        6.620e-07           P1 (1)   
1875/1  -11.438494        0.245084          1901.004195  15.634331            -11387.902026  -0.00002587   down        1.490e-06           P1 (1)   
1875/2  -11.381064        0.246252          1910.064290  15.787869            -10256.917435  -0.00001857   down        1.770e-06           P1 (1)   
1875/3  -11.425417        0.242929          1884.291015  15.575946            -5034.723555   -0.00002011   down        5.320e-07           P1 (1)   
1875/4  -11.421526        0.244712          1898.119285  15.673946            -10479.733610  -0.00002237   down        1.590e-06                    
2000/1  -11.376569        0.263734          2045.658700  15.882944            -12675.407765  -0.00002393   down        3.250e-06           P1 (1)   
2000/2  -11.346483        0.260881          2023.532155  15.832892            -3984.840635   -0.00001161   down        6.670e-06           P1 (1)   
2000/3  -11.413846        0.259879          2015.761415  15.685695            -8597.728699   -0.00002232   down        3.160e-07           P1 (1)   
2000/4  -11.322147        0.261006          2024.502775  15.967614            -5301.042782   -0.00001057   down        3.600e-06           P1 (1)   
2200/1  -11.273857        0.287368          2228.980405  16.113387            -1196.029070   -0.00000888   down        7.810e-06           P1 (1)   
2200/2  -11.229835        0.284262          2204.890775  16.448893            -11945.469890  -0.00000735   down        5.860e-06           P1 (1)   
2200/3  -11.313164        0.289245          2243.537410  16.164256            -12841.231505  -0.00001913   down        5.110e-06           P1 (1)   
2200/4  -11.277054        0.284481          2206.585035  16.271556            -11642.661920  -0.00001621   down        1.150e-05           P1 (1)   
500/1   -11.688061        0.063996          496.386189   14.567070            1787.254369    0.00000006    up          4.270e-08           C2/m (12)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
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 |        1 |        3 |        4
    2200 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1977.57 K
Uncertainty = 39.17 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d337655a-e552-4215-bc5c-8982eccd886b/NpN/Dir_lammps/cost_table.out
Collected 54 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 54
Total wall time                 = 2:08:40
Total seconds                  = 7720
Total GPU hours                = 2.14
====================================
Submitted POSCAR 
Np1 N1
1.0
   3.0333245600000001   -0.0000000100000000    1.7512912700000001
   1.0111078300000000    2.8598462900000001    1.7512912700000001
  -0.0000000000000000   -0.0000000000000000    3.5025825400000001
Np N
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Np
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 N

Returned Output Files

No output files have been received yet.