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Job 1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec

Job Information

Name
Ti3Al
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.27720538e+01 0.00000000e+00 0.00000000e+00] [8.27256478e-16 1.35101236e+01 0.00000000e+00] [1.49175524e-15 1.49175524e-15 2.43622119e+01]]
Materials Project
mp-aaaaacsd
Status
Completed
Worker
sc016-1076240
Created
20260731 11:45:44
Updated
20260813 15:39:23

Melting Temperature

uMLIP: 2196 +/- 108 K
PBE Correction: 1729 K
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:
  -2.8738322500000000       -4.9776141100000002        9.2610945400000002     
   3.7439999999833162E-005  -9.9552498800000002       -4.6305472700000001     
   11.495403880000000       -4.3319999999999999E-005   4.6305472700000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.900    10.979    12.393    99.066    85.819    86.805
In UNIT-cell, number of atoms:    6    2 total:     8
Inverse Matrix is:
  -3.1633333616747777E-002   1.5816288268138249E-002   7.9082955501633800E-002
  -3.6527214522150631E-002  -8.2185905515410884E-002  -9.1314764711096282E-003
   7.8529889111004308E-002  -3.9264944555502154E-002   1.9632472277751077E-002
In SUPER-cell, number of atoms:   66   22 total:   88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [66, 22]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 2549.460340
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 24941.997200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4703.772430
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 22526.035600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -2142.298370
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 16944.418190
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -4677.768203
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/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 = 6626.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.2835724894185
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 18192.535230
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -1282.039952
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10806.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10807.177432837476
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 8587.365280
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -9761.490420
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -1164.192810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/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
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10861.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10872.794150161124
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1447.863746
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -534.360306
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -6008.680150
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 10894.789370
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 4099.532611
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -44.366076
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 336.330863
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1841.233954
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.61 K
Uncertainty = 107.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2196.4434275571593 107.53477461795852
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2196.4434275571593        107.53477461795852     
 possibilities:
 current fit
           0   2196.4434275571593        107.53477461795852     
 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  -6.963488         0.129640          1008.667080  17.277954            -2521.626297  -0.00000001   down        1.910e-08           P1 (1)
1500/1  -6.885938         0.194305          1511.797045  17.426349            6443.324850   -0.00000097   down        6.570e-08           P1 (1)
2000/1  -6.780691         0.256798          1998.028425  17.831110            5651.349210   -0.00000905   down        7.050e-08           P1 (1)
2000/2  -6.765837         0.259535          2019.323785  18.132579            -7363.936490  -0.00002000   down        1.610e-07           P1 (1)
2000/3  -6.791210         0.261980          2038.348450  17.706879            10462.715460  -0.00000476   down        6.410e-07           P1 (1)
2000/4  -6.774809         0.255110          1984.892480  17.830712            6192.096212   -0.00000650   down        1.160e-07           P1 (1)
2400/1  -6.505418         0.313960          2442.779865  19.111280            -4226.389118  0.00000322    up          1.120e-04           P1 (1)
2400/2  -6.504812         0.304529          2369.404120  19.104633            -4870.808180  0.00000252    up          9.360e-05           P1 (1)
2400/3  -6.498431         0.307178          2390.014480  19.132365            -5302.495033  0.00000416    up          9.900e-05           P1 (1)
2400/4  -6.492806         0.307387          2391.638035  19.134661            -3062.036302  0.00000359    up          7.340e-05           P1 (1)
2800/1  -6.423148         0.360202          2802.565915  19.570615            -2523.290519  0.00000548    up          1.130e-04           P1 (1)
500/1   -7.071683         0.064406          501.110285   16.882183            -1332.035714  0.00000015    up          1.060e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.62 K
Uncertainty = 107.99 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1a8bbf6f-ace9-4411-bd7f-3eaeb7630fec/Ti6Al2/Dir_lammps/cost_table.out
Collected 32 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 32
Total wall time                 = 8:31:37
Total seconds                  = 30697
Total GPU hours                = 8.53
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.61857361635
STD_LMP = 107.98865508439395
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.78004247
  PBE_energy_eV_per_atom = -6.77023649
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.50906520
  PBE_energy_eV_per_atom = -6.53740260
DH_LMP_raw_PBE = 0.27097727 eV/atom
DH_LMP_PBE = 0.17884445 eV/atom
DH_PBE = 0.14070107 eV/atom
Cp_solid_PBE = 1.86327813e-04 eV/atom/K
Cp_liquid_PBE = 2.74336293e-04 eV/atom/K
Cp_avg_PBE = 2.30332053e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.23283389 eV/atom
MT_PBE = 1728.91734852 K
Submitted POSCAR 
Ti6 Al2
1.0
   5.7477019399999998   -0.0000216600000000    0.0000000000000000
  -2.8738696899999998    4.9776357700000000    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.6305472700000001
Ti Al
6 2
direct
   0.8299056700000000    0.6597932600000000    0.2500000000000000 Ti
   0.1701080900000000    0.8298959800000000    0.7500000000000000 Ti
   0.6597917800000000    0.8299052800000000    0.7500000000000000 Ti
   0.3402056500000000    0.1700936300000000    0.2500000000000000 Ti
   0.8298946800000000    0.1701053100000000    0.2500000000000000 Ti
   0.1700967200000000    0.3402072900000000    0.7500000000000000 Ti
   0.3333346000000000    0.6666587000000000    0.2500000000000000 Al
   0.6666628200000000    0.3333395400000000    0.7500000000000000 Al

Returned Output Files

No output files have been received yet.