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Job e4dda183-f49c-40c8-b4c5-0b9a3db8d474

Job Information

Name
Ti
MLP
MatterSim-v1.0.0-5M
Space group
P6/mmm (191)
Materials Project
mp-aaaaaacu
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:33
Updated
20260919 20:51:53

Melting Temperature

uMLIP: 1684 +/- 50 K
PBE-corrected MT: 1500 ± 150 K
R2SCAN-corrected MT: 1782 ± 89 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:
  -9.1347508400000006       -2.0000000000000000E-008   5.6524885400000002     
   4.5673733800000003       -7.9109247399999996        5.6524885400000002     
   4.5673774600000003        7.9109247599999994        5.6524885400000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.742    10.742    10.742    94.858    94.858    94.858
In UNIT-cell, number of atoms:    3 total:     3
Inverse Matrix is:
  -7.2981373914153422E-002   3.6490687095457573E-002   3.6490686818695849E-002
   1.8819797623176993E-008  -6.3203745483864163E-002   6.3203726664066540E-002
   5.8971076363001931E-002   5.8971076363001945E-002   5.8971076363001945E-002
In SUPER-cell, number of atoms:   72 total:   72
POSCAR_STRCT atoms = 72
Accepted radius = 11 with 72 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps
['Ti']
elements: ['Ti']
counts: [72]
solid atom IDs: 1:72
liquid atom IDs: 73:144
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 = 7007.673440
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -18525.449100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5923.950610
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7007.689110
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 517.697585
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 = 23593.893200
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -4493.479350
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 8732.400720
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -14669.377100
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = -3539.956365
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 12456.529760
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -11248.921030
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -1103.178400
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/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 = 7257.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7231.0320431688369
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -5416.003601
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 2
Current scale = 1.0175000000000005
Pressure = 8485.238923
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 1798.153181
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/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 = 7270.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7265.2458834755325
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 3087.660605
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/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 = 7021.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 6994.0957297004479
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -595.971226
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 1344.586300
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1684.2868780740905
STD_LMP = 50.02317062002636
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.63305182
  PBE_energy_eV_per_atom = -7.58928393
  N_solid_PBE = 8
  SEM_lammps_solid_PBE = 1.92407741e-03 eV/atom
  SEM_PBE_solid = 3.46854369e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.56736910
  PBE_energy_eV_per_atom = -7.52804545
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.36700435e-02 eV/atom
  SEM_PBE_liquid = 2.38764080e-02 eV/atom
DH_LMP_raw_PBE = 0.06568273 eV/atom
DH_LMP_PBE = 0.04070216 eV/atom
DH_PBE = 0.03625792 eV/atom
STD_DH_LMP_PBE = 2.37481164e-02 eV/atom
STD_DH_PBE = 2.41270316e-02 eV/atom
COV_DH_PBE_LMP = 5.71210562e-04 (eV/atom)^2
Cp_solid_PBE = 1.18426389e-04 eV/atom/K
Cp_liquid_PBE = 6.02507407e-04 eV/atom/K
Cp_avg_PBE = 1.77639583e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.06123848 eV/atom
MT_PBE = 1500.38069254 K
STD_PBE = 149.94218905 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1684.2868780740905
STD_LMP = 50.02317062002636
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.63305182
  R2SCAN_energy_eV_per_atom = -12.68357802
  N_solid_R2SCAN = 8
  SEM_lammps_solid_R2SCAN = 1.92407741e-03 eV/atom
  SEM_R2SCAN_solid = 3.05696825e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.56736910
  R2SCAN_energy_eV_per_atom = -12.61554447
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.36700435e-02 eV/atom
  SEM_R2SCAN_liquid = 2.58830943e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.06568273 eV/atom
DH_LMP_R2SCAN = 0.04070216 eV/atom
DH_R2SCAN = 0.04305298 eV/atom
STD_DH_LMP_R2SCAN = 2.37481164e-02 eV/atom
STD_DH_R2SCAN = 2.60629934e-02 eV/atom
COV_DH_R2SCAN_LMP = 6.17950584e-04 (eV/atom)^2
Cp_solid_R2SCAN = 1.18426389e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.02507407e-04 eV/atom/K
Cp_avg_R2SCAN = 1.77639583e-04 eV/atom/K
DeltaT_R2SCAN = 140.62 K
DH_raw_R2SCAN = 0.06803355 eV/atom
MT_R2SCAN = 1781.56561475 K
STD_R2SCAN = 89.06654154 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 1587.796675
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -1284.943382
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 1353.456206
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -1361.692777
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        3 |        1 |        4
    1750 |        1 |        3 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1688.12 K
Uncertainty = 6809.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1688.1220440000002 6804.8657322213285
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 1 3 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: 1 MD duplicate(s) at 1875.0000000000000 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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -3325.816767
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -1515.900100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -800.518019
Converged!
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
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -39.471829
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        3 |        1 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1685.53 K
Uncertainty = 1538.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1685.5348541283840 1542.0022947950190
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 1 3 4
1875 0 1 1
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 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -2509.603745
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 = -2424.843292
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -3075.956468
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        3 |        1 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1684.32 K
Uncertainty = 50.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1684.1925516783660 49.996949829700412
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 1 3 4
1875 0 4 4
2000 0 1 1
 current fit
           1   1684.1925516783660        49.996949829700412     
 possibilities:
 current fit
           1   1684.1789827437776        49.778495962243042     
 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  -7.695013         0.126246          983.514103   17.885792            -2956.026189  0.00000089    up          2.770e-07           P1 (1)
1500/1  -7.641037         0.192264          1497.824370  17.971989            5419.740210   -0.00000016   down        9.970e-08           P1 (1)
1500/2  -7.643044         0.194042          1511.669285  17.967668            4689.216600   -0.00000118   down        5.660e-08           P1 (1)
1500/3  -7.640982         0.191791          1494.135825  17.967664            5576.966495   -0.00000103   down        5.270e-07           P1 (1)
1500/4  -7.643103         0.193124          1504.522605  17.984474            4928.277620   -0.00000469   down        1.260e-07           P1 (1)
1625/1  -7.624439         0.207735          1618.347480  18.066448            2453.195583   -0.00000890   down        2.680e-07           P1 (1)
1625/2  -7.626570         0.207546          1616.875645  18.039401            3984.421310   -0.00000214   down        1.120e-07           P1 (1)
1625/3  -7.616456         0.213155          1660.571555  18.102115            839.277449    -0.00001119   down        2.130e-05           P1 (1)
1625/4  -7.626892         0.211426          1647.101545  18.065289            2745.939010   -0.00000398   down        3.170e-07           P1 (1)
1750/1  -7.509687         0.225753          1758.716395  18.353532            1245.302613   0.00000067    up          4.270e-05           P1 (1)
1750/2  -7.517471         0.226180          1762.042050  18.386612            199.297844    -0.00000285   down        5.660e-05           P1 (1)
1750/3  -7.608405         0.223709          1742.790035  18.073096            6389.770760   -0.00000080   down        3.920e-07           P1 (1)
1750/4  -7.592724         0.224877          1751.889935  18.183089            312.066998    -0.00001263   down        2.280e-05           P1 (1)
1875/1  -7.494870         0.241744          1883.294685  18.435533            1531.371126   -0.00000055   down        4.260e-05           P1 (1)
1875/2  -7.508609         0.242648          1890.333905  18.423161            33.218823     -0.00000177   down        3.640e-05           P1 (1)
1875/3  -7.483761         0.238604          1858.826310  18.448809            1983.974958   0.00000240    up          5.510e-05           P1 (1)
1875/4  -7.486002         0.237272          1848.455785  18.438480            1866.142175   -0.00000121   down        3.850e-05           P1 (1)
2000/1  -7.476551         0.258897          2016.924090  18.470017            3756.175994   0.00000485    up          4.750e-05           P1 (1)
500/1   -7.781248         0.063337          493.422565   17.442150            -551.149737   0.00000031    up          1.360e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        4 |        0 |        4
    1625 |        3 |        1 |        4
    1750 |        1 |        3 |        4
    1875 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1684.29 K
Uncertainty = 50.02 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e4dda183-f49c-40c8-b4c5-0b9a3db8d474/Ti3/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns)  = 49
Total wall time                 = 1:48:10
Total seconds                  = 6490
Total GPU hours                = 1.80
====================================
Submitted POSCAR 
Ti3
1.0
   4.5673754200000003    0.0000000100000000    0.0000000000000000
  -2.2836866900000001    3.9554623699999998    0.0000000000000000
  -0.0000000000000000    0.0000000000000000    2.8262442700000001
Ti
3
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ti
   0.3333330000000000    0.6666670000000000    0.5000000000000000 Ti
   0.6666670000000000    0.3333330000000000    0.5000000000000000 Ti

Returned Output Files

No output files have been received yet.