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Job ad1433e7-17fa-4822-a33b-2f1cd780fe5f

Job Information

Name
N9CZr10
MLP
Allegro-OAM-L
Space group
P1 (1)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login02-302355
Created
20260525 13:57:47
Updated
20261015 15:11:08

Melting Temperature

uMLIP: 4598 +/- 105 K
PBE-corrected MT: 4174 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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)
0.554681 eV/atom
53.5185 kJ/mol of atoms
0.000120645 eV/(atom K)
11.6405 J/(mol of atoms K)
PBE
0.50358 eV/atom
48.5881 kJ/mol of atoms
Inherited from matched uMLIP estimate
11.6405 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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
  -3.7879002156000001       -1.4483394785999999        10.838378157299999     
  -5.6818490887999999       -8.2555359675000002        0.0000000000000000     
   11.995013627799999       -8.2555359675000002        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.572    10.022    14.561    90.000   101.460    73.221
In UNIT-cell, number of atoms:   27    3   30 total:    60
Inverse Matrix is:
   0.0000000000000000       -5.6571124414567034E-002   5.6571124414567034E-002
   0.0000000000000000       -8.2195924160959194E-002  -3.8934915064592276E-002
   9.2264726833365507E-002  -3.0754912909593472E-002   1.4568120570358469E-002
In SUPER-cell, number of atoms:   54    6   60 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps
['N', 'C', 'Zr']
elements: ['N', 'C', 'Zr']
counts: [54, 6, 60]
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 = -17418.467700
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 11763.542360
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -3125.913320
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 19208.829550
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -40400.143000
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -12425.929650
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 19208.825750
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 2935.047335
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 34129.797220
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -25108.858920
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = 4260.676828
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 31579.377800
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -23022.369900
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = 2658.763950
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/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 = 6609.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.3265611293909
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: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 49587.774240
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -3524.116450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9725.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9730.6748656788714
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 21082.025510
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -10369.474130
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 11047.897800
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 4
Current scale = 1.0275
Pressure = 1773.410520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12785.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12768.957258959790
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 36936.080000
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 11070.787990
New scale = 1.0475
==============================
Iteration 3
Current scale = 1.0475
Pressure = -8376.618082
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = -14048.330351
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 13245.382400
Step reduced to 0.0025
New scale = 1.0400000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4400 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4570.87 K
Uncertainty = 15707.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15737.695699647453
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 43448.954300
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -609.886700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4400 |        1 |        0 |        1
    5200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4558.44 K
Uncertainty = 20786.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20825.454945540736
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 35048.670100
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 5033.288180
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -4410.719130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4400 |        1 |        0 |        1
    4800 |        0 |        1 |        1
    5200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4567.15 K
Uncertainty = 20777.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4567.1547643079994 20736.205028748253
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
4800 0 1 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -4156.764760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 14309.497100
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -25196.791077
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -2423.642666
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -4229.693440
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -770.741510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -24352.204510
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 4435.734200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 5629.048600
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -12616.189760
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = 2919.926600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
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 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4400 |        4 |        0 |        4
    4800 |        0 |        4 |        4
    5200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4597.84 K
Uncertainty = 104.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4597.5181277555221 104.51522279838213
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 4 0 4
4800 0 4 4
5200 0 1 1
 current fit
           1   4597.5181277555221        104.51522279838213     
 possibilities:
 current fit
           0   4597.5181277555221        104.51522279838213     
 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  -9.964196         0.127801          992.846605   12.711447            2163.677152   0.00000024    up          1.220e-09           P1 (1)
1500/1  -9.897293         0.193505          1503.287140  12.891221            2336.104982   -0.00000026   down        1.300e-08           P1 (1)
2000/1  -9.824020         0.257649          2001.595615  13.087791            922.470112    -0.00000096   down        3.120e-07           P1 (1)
2800/1  -9.676099         0.363476          2823.738870  13.512942            -2607.171583  -0.00000012   down        1.370e-07           P1 (1)
3600/1  -9.540170         0.462383          3592.121415  13.941937            -5745.779969  -0.00000009   down        3.010e-08           P1 (1)
4400/1  -9.325303         0.565265          4391.375105  14.630012            -2919.987731  0.00000852    up          6.050e-07           P1 (1)
4400/2  -9.284020         0.563084          4374.431960  14.800723            -6781.368689  0.00000776    up          4.560e-07           P1 (1)
4400/3  -9.254688         0.560333          4353.063935  14.776029            4823.190701   0.00001112    up          4.390e-08           P1 (1)
4400/4  -9.308970         0.570221          4429.878680  14.646236            864.401513    0.00000265    up          8.820e-08           P1 (1)
4800/1  -8.729634         0.612443          4757.889690  16.530007            50750.626150  0.00004465    up          1.040e-04           P1 (1)
4800/2  -8.695622         0.611433          4750.044505  17.047783            36626.057325  0.00002776    up          6.780e-05           P1 (1)
4800/3  -8.928611         0.592482          4602.817470  15.714611            45616.946500  0.00004077    up          1.390e-05           P1 (1)
4800/4  -8.753285         0.607818          4721.958740  15.960915            79348.667600  0.00007344    up          1.340e-04           P1 (1)
500/1   -10.030095        0.063789          495.557299   12.548353            1220.914108   0.00000000    up          1.790e-09           P1 (1)
5200/1  -8.667289         0.667488          5185.519085  16.663138            66375.797200  0.00006094    up          4.570e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
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 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4400 |        4 |        0 |        4
    4800 |        0 |        4 |        4
    5200 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4597.62 K
Uncertainty = 104.51 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ad1433e7-17fa-4822-a33b-2f1cd780fe5f/N27C3Zr30/Dir_lammps/cost_table.out
Collected 56 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 56
Total wall time                 = 10:40:14
Total seconds                  = 38414
Total GPU hours                = 10.67
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4597.623665160576
STD_LMP = 104.51295267081382
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.28292062
  PBE_energy_eV_per_atom = -9.42082005
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.72824010
  PBE_energy_eV_per_atom = -8.91723992
DH_LMP_raw_PBE = 0.55468052 eV/atom
DH_LMP_PBE = 0.55468052 eV/atom
DH_PBE = 0.50358013 eV/atom
DH_raw_PBE = 0.50358013 eV/atom
MT_PBE = 4174.06383574 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 4597.623665160576
STD_LMP = 104.51295267081382
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
Submitted POSCAR 
global _chemical_name MyName
1.0
        8.8384313583         0.0000000000         0.0000000000
       -3.1565822695         8.2555359675         0.0000000000
       -3.7879002156        -1.4483394786        10.8383781573
    N    C   Zr
   27    3   30
Direct
     0.666666985         0.166666999         0.750000000
     0.000000000         0.500000000         0.750000000
     0.066666998         0.166666999         0.850000024
     0.333332986         0.833333015         0.750000000
     0.400000006         0.500000000         0.850000024
     0.466666996         0.166666999         0.949999988
     0.733332992         0.833333015         0.850000024
     0.800000012         0.500000000         0.949999988
     0.866666973         0.166666999         0.050000001
     0.133332998         0.833333015         0.949999988
     0.200000003         0.500000000         0.050000001
     0.266667008         0.166666999         0.150000006
     0.533333004         0.833333015         0.050000001
     0.600000024         0.500000000         0.150000006
     0.666666985         0.166666999         0.250000000
     0.933332980         0.833333015         0.150000006
     0.000000000         0.500000000         0.250000000
     0.066666998         0.166666999         0.349999994
     0.333332986         0.833333015         0.250000000
     0.466666996         0.166666999         0.449999988
     0.733332992         0.833333015         0.349999994
     0.800000012         0.500000000         0.449999988
     0.866666973         0.166666999         0.550000012
     0.266667008         0.166666999         0.649999976
     0.533333004         0.833333015         0.550000012
     0.600000024         0.500000000         0.649999976
     0.933332980         0.833333015         0.649999976
     0.400000006         0.500000000         0.349999994
     0.133332998         0.833333015         0.449999988
     0.200000003         0.500000000         0.550000012
     0.000000000         0.000000000         0.000000000
     0.333332986         0.333332986         0.000000000
     0.400000006         0.000000000         0.100000001
     0.666666985         0.666666985         0.000000000
     0.733332992         0.333332986         0.100000001
     0.800000012         0.000000000         0.200000003
     0.066666998         0.666666985         0.100000001
     0.133332998         0.333332986         0.200000003
     0.200000003         0.000000000         0.300000012
     0.466666996         0.666666985         0.200000003
     0.533333004         0.333332986         0.300000012
     0.600000024         0.000000000         0.400000006
     0.866666973         0.666666985         0.300000012
     0.933332980         0.333332986         0.400000006
     0.000000000         0.000000000         0.500000000
     0.266667008         0.666666985         0.400000006
     0.333332986         0.333332986         0.500000000
     0.400000006         0.000000000         0.600000024
     0.666666985         0.666666985         0.500000000
     0.733332992         0.333332986         0.600000024
     0.800000012         0.000000000         0.699999988
     0.066666998         0.666666985         0.600000024
     0.133332998         0.333332986         0.699999988
     0.200000003         0.000000000         0.800000012
     0.466666996         0.666666985         0.699999988
     0.533333004         0.333332986         0.800000012
     0.600000024         0.000000000         0.899999976
     0.866666973         0.666666985         0.800000012
     0.933332980         0.333332986         0.899999976
     0.266667008         0.666666985         0.899999976

Returned Output Files

No output files have been received yet.