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Job b16023e9-e6a8-4b08-9713-448ed9b9365b

Job Information

Name
GaN
MLP
MatterSim-v1.0.0-5M
Space group
P6_3mc (186)
Materials Project
mp-aaaaabey
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:07
Updated
20260919 20:51:24

Melting Temperature

uMLIP: 1598 +/- 38 K
PBE-corrected MT: 1461 ± 44 K
R2SCAN-corrected MT: 2256 ± 183 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
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:
   0.0000000000000000        0.0000000000000000       -10.384714499999999     
   7.9723232099999990        8.2850855699999997        0.0000000000000000     
   7.9723262400000001       -8.2850855699999997        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.385    11.498    11.498    92.204    90.000    90.000
In UNIT-cell, number of atoms:    2    2 total:     4
Inverse Matrix is:
   0.0000000000000000        6.2716963652029362E-002   6.2716963652029362E-002
   0.0000000000000000        6.0349418336327454E-002  -6.0349395399642215E-002
  -9.6295377210418281E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60   60 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps
['Ga', 'N']
elements: ['Ga', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 13006.366620
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -29111.195900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8716.511650
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 13006.306450
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2036.556938
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 20127.042300
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -22438.147700
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -1736.353824
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 84062.912000
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 44807.030400
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 20790.079400
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -1090.262850
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 55095.669300
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 29772.205500
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 21860.988800
New scale = 1.0675000000000003
==============================
Iteration 4
Current scale = 1.0675000000000003
Pressure = 15351.864220
New scale = 1.0775000000000003
==============================
Iteration 5
Current scale = 1.0775000000000003
Pressure = 1953.070166
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/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 = 7250.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7262.1015486734223
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: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -7089.599990
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -6491.842050
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -5078.423352
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = -30.279560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7279.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7271.0054582770063
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 27018.375700
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 16148.818280
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = 5478.015610
New scale = 1.0675000000000003
==============================
Iteration 4
Current scale = 1.0675000000000003
Pressure = -9729.042864
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 5
Current scale = 1.0625000000000004
Pressure = 734.691330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1655.45 K
Uncertainty = 7016.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7000.7304998027612
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 1763.080450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -845.978285
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 12825.837460
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -7791.795300
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -1680.030300
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 8165.394010
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = -6428.332605
Step reduced to 0.005
New scale = 1.0675000000000008
==============================
Iteration 3
Current scale = 1.0675000000000008
Pressure = -2836.491556
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = 835.709300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = 7907.801510
New scale = 1.0775000000000008
==============================
Iteration 2
Current scale = 1.0775000000000008
Pressure = -1420.253460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        1 |        3 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1461.59 K
Uncertainty = 238.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1461.6724148530704 239.08942535618985
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 3 4
1750 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 24212.969030
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 5412.150190
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -14693.248300
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -7715.678537
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = 1508.754010
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1598.3537631929028
STD_LMP = 37.46238176541457
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.74368858
  PBE_energy_eV_per_atom = -5.65369668
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 3.43548204e-02 eV/atom
  SEM_PBE_solid = 3.26932445e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.53647500
  PBE_energy_eV_per_atom = -5.45711317
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 4.09815916e-02 eV/atom
  SEM_PBE_liquid = 3.81547539e-02 eV/atom
DH_LMP_raw_PBE = 0.20721358 eV/atom
DH_LMP_PBE = 0.12333958 eV/atom
DH_PBE = 0.11270951 eV/atom
STD_DH_LMP_PBE = 5.34765793e-02 eV/atom
STD_DH_PBE = 5.02457309e-02 eV/atom
COV_DH_PBE_LMP = 2.68562629e-03 (eV/atom)^2
Cp_solid_PBE = 8.38740000e-04 eV/atom/K
Cp_liquid_PBE = 8.38740000e-04 eV/atom/K
Cp_avg_PBE = 8.38740000e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.19658351 eV/atom
MT_PBE = 1460.59895211 K
STD_PBE = 43.62587274 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1598.3537631929028
STD_LMP = 37.46238176541457
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.74368858
  R2SCAN_energy_eV_per_atom = -10.47724015
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 3.43548204e-02 eV/atom
  SEM_R2SCAN_solid = 4.16131164e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.53647500
  R2SCAN_energy_eV_per_atom = -10.21926316
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 4.09815916e-02 eV/atom
  SEM_R2SCAN_liquid = 4.82232633e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.20721358 eV/atom
DH_LMP_R2SCAN = 0.12333958 eV/atom
DH_R2SCAN = 0.17410300 eV/atom
STD_DH_LMP_R2SCAN = 5.34765793e-02 eV/atom
STD_DH_R2SCAN = 6.36956402e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.39085554e-03 (eV/atom)^2
Cp_solid_R2SCAN = 8.38740000e-04 eV/atom/K
Cp_liquid_R2SCAN = 8.38740000e-04 eV/atom/K
Cp_avg_R2SCAN = 8.38740000e-04 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.25797700 eV/atom
MT_R2SCAN = 2256.19521138 K
STD_R2SCAN = 182.83554801 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 1715.884271
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -13738.955533
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 16218.116100
Step reduced to 0.0025
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 13212.964790
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = 14550.268378
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -6035.700642
Step reduced to 0.00125
New scale = 1.0487500000000005
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        1 |        3 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1598.47 K
Uncertainty = 37.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1598.3909326991388 37.431467798686462
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 1 3 4
1750 0 4 4
2000 0 1 1
 current fit
           1   1598.3909326991388        37.431467798686462     
 possibilities:
 current fit
           0   1598.3909326991388        37.431467798686462     
 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  -6.023146         0.128472          998.061477   12.009424            -1109.536870   0.00000005    up          1.770e-08           P2_1 (4)
1500/1  -5.795371         0.194507          1511.071560  12.308891            20106.964600   -0.00001372   down        1.720e-07           P1 (1)  
1500/2  -5.790053         0.200927          1560.941020  12.540617            2234.974087    -0.00002135   down        8.920e-07           P1 (1)  
1500/3  -5.770774         0.197331          1533.006315  12.823080            -22454.362100  -0.00001905   down        2.360e-06           P1 (1)  
1500/4  -5.626889         0.193977          1506.950060  13.812186            -5576.023480   -0.00000538   down        2.950e-06           P1 (1)  
1625/1  -5.648114         0.210887          1638.322580  13.542674            -53.264667     -0.00000863   down        7.660e-07           P1 (1)  
1625/2  -5.600499         0.213952          1662.132060  13.961692            -9512.380460   -0.00001106   down        5.990e-06           P1 (1)  
1625/3  -5.493966         0.207566          1612.518100  15.056253            -4651.716260   -0.00000302   down        1.040e-05           P1 (1)  
1625/4  -5.511743         0.207180          1609.518405  14.678297            -2189.255998   -0.00000064   down        7.380e-06           P1 (1)  
1750/1  -5.579134         0.227519          1767.529670  14.058300            -1670.825695   -0.00000379   down        1.110e-05           P1 (1)  
1750/2  -5.432156         0.228388          1774.279890  15.508829            -67.878967     0.00000314    up          3.840e-06           P1 (1)  
1750/3  -5.501464         0.221949          1724.253570  14.811527            -342.830213    -0.00000676   down        1.610e-05           P1 (1)  
1750/4  -5.498772         0.226827          1762.149390  14.882897            -2081.744490   -0.00000972   down        1.140e-05           P1 (1)  
2000/1  -5.390985         0.254614          1978.022100  15.775065            7812.597315    0.00000145    up          2.510e-05           P1 (1)  
500/1   -6.092549         0.064277          499.349362   11.876347            -672.978351    0.00000006    up          4.710e-10           P2_1 (4)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        1 |        3 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1598.35 K
Uncertainty = 37.46 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b16023e9-e6a8-4b08-9713-448ed9b9365b/Ga2N2/Dir_lammps/cost_table.out
Collected 63 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 63
Total wall time                 = 2:04:45
Total seconds                  = 7485
Total GPU hours                = 2.08
====================================
Submitted POSCAR 
Ga2 N2
1.0
   3.1889298899999998   -0.0000000000000000    0.0000000000000000
  -1.5944654500000000    2.7616951900000002    0.0000000000000000
   0.0000000000000000    0.0000000000000000    5.1923572499999997
Ga N
2 2
direct
   0.6666670000000000    0.3333330000000000    0.4990837100000000 Ga
   0.3333330000000000    0.6666670000000000    0.9990837100000000 Ga
   0.6666670000000000    0.3333330000000000    0.8759162900000000 N
   0.3333330000000000    0.6666670000000000    0.3759162900000000 N

Returned Output Files

No output files have been received yet.