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Job 862d7348-32d0-4201-aef7-0921575c43c4

Job Information

Name
In2Bi
MLP
MatterSim-v1.0.0-5M
Space group
P6_3/mmc (194)
Materials Project
mp-aaaabihw
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:19
Updated
20260919 20:50:48

Melting Temperature

uMLIP: 404 +/- 27 K
PBE-corrected MT: 346 ± 177 K unreliable
R2SCAN-corrected MT: 170 ± 246 K unreliable
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        9.6288047199999998        6.5084409900000004     
  -8.3387872200000004       -4.8144023599999999        6.5084409900000004     
   8.3387872200000004       -4.8144023599999999        6.5084409900000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.622    11.622    11.622    91.696    91.696    91.696
In UNIT-cell, number of atoms:    4    2 total:     6
Inverse Matrix is:
   0.0000000000000000       -5.9960757698767617E-002   5.9960757698767617E-002
   6.9236700302160309E-002  -3.4618350151080154E-002  -3.4618350151080154E-002
   5.1215542069980927E-002   5.1215542069980927E-002   5.1215542069980927E-002
In SUPER-cell, number of atoms:   36   18 total:   54
POSCAR_STRCT atoms = 54
Accepted radius = 11 with 54 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps
['In', 'Bi']
elements: ['In', 'Bi']
counts: [36, 18]
solid atom IDs: 1:54
liquid atom IDs: 55:108
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 = 22146.767700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 12738.388720
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4648.007429
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 19135.680900
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 11410.065110
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 4542.873260
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 13002.054145
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 6269.244320
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 1877.056410
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 9867.598680
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5957.347890
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 3451.839724
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 2287.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2286.4824848920725
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -3816.853660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 252.43 K
Uncertainty = 2089.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2088.9059553469424
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 833.063950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        1 |        0 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 377.56 K
Uncertainty = 1737.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1741.6020780838364
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1433.001021
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -33.050714
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -148.500830
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4256.607350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 5228.650540
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -1430.841605
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1372.118863
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/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
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        3 |        1 |        4
     500 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 395.00 K
Uncertainty = 55.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 395.06960183478543 55.890052687743008
250 1 0 1
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -3896.101140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -4130.609190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -4315.525590
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/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
---------------------------------------------
     250 |        4 |        0 |        4
     375 |        3 |        1 |        4
     500 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 399.80 K
Uncertainty = 38.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 399.84782752478856 38.686799758734217
250 4 0 4
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   399.84782752478856        38.686799758734217     
 possibilities:
 current fit
           0   399.84782752478856        38.686799758734217     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 437.50000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
437, 437, 4
Adaptive temp step = 100
437
Start running job (temp, id) 437 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2779.712820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2865.627870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 403.8609629188368
STD_LMP = 26.78771630193843
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.03815843
  PBE_energy_eV_per_atom = -2.89874802
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 1.37688976e-03 eV/atom
  SEM_PBE_solid = 2.51082631e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.02373000
  PBE_energy_eV_per_atom = -2.88505256
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 1.15141574e-03 eV/atom
  SEM_PBE_liquid = 2.16737866e-03 eV/atom
DH_LMP_raw_PBE = 0.01442843 eV/atom
DH_LMP_PBE = 0.00514160 eV/atom
DH_PBE = 0.00440863 eV/atom
STD_DH_LMP_PBE = 1.79487705e-03 eV/atom
STD_DH_PBE = 3.31689298e-03 eV/atom
COV_DH_PBE_LMP = 4.87217346e-06 (eV/atom)^2
Cp_solid_PBE = 3.36580546e-04 eV/atom/K
Cp_liquid_PBE = 3.18740044e-04 eV/atom/K
Cp_avg_PBE = 3.27660295e-04 eV/atom/K
DeltaT_PBE = 28.34 K
DH_raw_PBE = 0.01369546 eV/atom
MT_PBE = 346.28819021 K
STD_PBE = 177.39622795 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 403.8609629188368
STD_LMP = 26.78771630193843
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.03815843
  R2SCAN_energy_eV_per_atom = -34.42537076
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 1.37688976e-03 eV/atom
  SEM_R2SCAN_solid = 2.42924727e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.02373000
  R2SCAN_energy_eV_per_atom = -34.41391571
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 1.15141574e-03 eV/atom
  SEM_R2SCAN_liquid = 2.79797035e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.01442843 eV/atom
DH_LMP_R2SCAN = 0.00514160 eV/atom
DH_R2SCAN = 0.00216821 eV/atom
STD_DH_LMP_R2SCAN = 1.79487705e-03 eV/atom
STD_DH_R2SCAN = 3.70538532e-03 eV/atom
COV_DH_R2SCAN_LMP = 5.33885870e-06 (eV/atom)^2
Cp_solid_R2SCAN = 3.36580546e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.18740044e-04 eV/atom/K
Cp_avg_R2SCAN = 3.27660295e-04 eV/atom/K
DeltaT_R2SCAN = 28.34 K
DH_raw_R2SCAN = 0.01145504 eV/atom
MT_R2SCAN = 170.30834811 K
STD_R2SCAN = 246.15250249 K
=== DFT corrections end ===
Pressure = 2598.742759
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2896.870023
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 90.231737
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 524.258121
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 193.742017
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 553.244887
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        4 |        0 |        4
     375 |        6 |        2 |        8
     437 |        1 |        3 |        4
     500 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 403.82 K
Uncertainty = 26.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 404.03906946590041 26.632910068885280
250 4 0 4
375 6 2 8
437 1 3 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   404.03906946590041        26.632910068885280     
 possibilities:
 current fit
           1   403.93208325630388        26.632413320852027     
 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  -2.913339         0.126866          990.653080   36.209644            -3129.050972  0.00000270    up          8.710e-05           P1 (1)
1500/1  -2.849782         0.190757          1489.551755  38.802462            4001.312810   0.00000477    up          8.490e-05           P1 (1)
2000/1  -2.796941         0.252807          1974.078165  41.214792            3344.628265   0.00000536    up          2.440e-04           P1 (1)
250/1   -3.063776         0.032240          251.751026   31.208742            -782.273065   0.00000024    up          5.240e-07           P1 (1)
250/2   -3.064415         0.032108          250.721394   31.200573            -932.881930   0.00000027    up          8.450e-08           P1 (1)
250/3   -3.064265         0.032121          250.822349   31.232131            -1168.701073  0.00000024    up          4.710e-07           P1 (1)
250/4   -3.064392         0.032003          249.902915   31.154981            -583.873525   0.00000037    up          1.430e-07           P1 (1)
375/1   -3.042156         0.048047          375.177819   31.724267            -904.862286   -0.00000006   down        4.680e-07           P1 (1)
375/2   -3.040070         0.047446          370.490840   31.681562            -147.101636   -0.00000030   down        3.150e-06           P1 (1)
375/3   -3.037716         0.048038          375.115015   31.631689            1619.424084   -0.00000082   down        1.120e-06           P1 (1)
375/4   -3.039381         0.047834          373.517961   31.671084            134.902380    -0.00000074   down        1.950e-06           P1 (1)
375/5   -3.032650         0.047807          373.306620   31.801975            181.226662    0.00000148    up          3.640e-06           P1 (1)
375/6   -3.042850         0.047854          373.675789   31.539499            506.546212    -0.00000070   down        6.520e-07           P1 (1)
375/7   -3.045578         0.048291          377.090150   31.490166            -334.301167   0.00000035    up          1.130e-06           P1 (1)
375/8   -3.038858         0.048021          374.978376   31.831506            -1239.509408  -0.00000047   down        2.250e-06           P1 (1)
437/1   -3.019938         0.055579          433.994913   32.027463            1101.418207   -0.00000016   down        7.860e-06           P1 (1)
437/2   -3.014278         0.055854          436.140777   32.288563            -32.568432    0.00000161    up          1.030e-05           P1 (1)
437/3   -3.018011         0.056318          439.763573   32.227820            -425.635727   0.00000006    up          1.230e-05           P1 (1)
437/4   -3.021009         0.055809          435.795862   32.404662            -1136.760704  -0.00000008   down        2.940e-06           P1 (1)
500/1   -3.003663         0.064194          501.270126   32.389932            1754.016919   0.00000074    up          1.550e-05           P1 (1)
500/2   -3.004339         0.064911          506.866654   32.496225            58.689348     0.00000015    up          2.070e-05           P1 (1)
500/3   -3.004277         0.063516          495.972072   32.409718            -35.409377    -0.00000019   down        1.930e-05           P1 (1)
500/4   -3.005808         0.063550          496.235964   32.793494            -2179.756449  0.00000156    up          1.360e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        4 |        0 |        4
     375 |        6 |        2 |        8
     437 |        1 |        3 |        4
     500 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 403.86 K
Uncertainty = 26.79 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/cost_table.out
Collected 55 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 55
Total wall time                 = 2:09:23
Total seconds                  = 7763
Total GPU hours                = 2.16
====================================
Submitted POSCAR 
In4 Bi2
1.0
   2.7795957400000000   -4.8144023599999999   -0.0000000000000000
   2.7795957400000000    4.8144023599999999   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.5084409900000004
In Bi
4 2
direct
  -0.0000000000000000    0.0000000000000000    0.5000000000000000 In
   0.0000000000000000    0.0000000000000000    0.0000000000000000 In
   0.3333330000000000    0.6666670000000000    0.7500000000000000 In
   0.6666670000000000    0.3333330000000000    0.2500000000000000 In
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Bi
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Bi

Returned Output Files

No output files have been received yet.