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Job d7c33b4a-b135-4627-b553-20a55a2cba23

Job Information

Name
ReB2
MLP
Allegro-OAM-L
Space group
P6_3/mmc (194)
Materials Project
mp-aaaaacqf
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-745460
Created
20260611 08:09:56
Updated
20260622 14:34:07

Melting Temperature

uMLIP: 2996 +/- 107 K
PBE Correction: 2833 K
Expt Correction: 2693 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:
   1.4533824900000001        7.5519889800000009        7.4729128800000000     
   10.173666210000000       -2.5173296600000001        0.0000000000000000     
   1.4533824900000001        7.5519889800000009       -7.4729128800000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.723    10.480    10.723    92.154    88.355    92.154
In UNIT-cell, number of atoms:    2    4 total:     6
Inverse Matrix is:
   1.5637519241529573E-002   9.3825115449177460E-002   1.5637519241529573E-002
   6.3198278574199240E-002  -1.8056670934928059E-002   6.3198278574199240E-002
   6.6908313803331801E-002   0.0000000000000000       -6.6908313803331801E-002
In SUPER-cell, number of atoms:   44   88 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps
['Re', 'B']
elements: ['Re', 'B']
counts: [44, 88]
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 = -10846.736350
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 31766.055100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 10514.600250
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -10846.738240
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -291.909386
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 30965.949400
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -53411.973200
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -14852.712740
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 30527.019600
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6653.806962
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 39378.789400
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -51615.607200
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -13539.941110
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 33599.551400
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 12314.993760
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 44753.185600
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -49940.282300
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -8710.817050
New scale = 1.0087500000000003
==============================
Iteration 4
Current scale = 1.0087500000000003
Pressure = 35810.348800
Step reduced to 0.0025
New scale = 1.0112500000000002
==============================
Iteration 5
Current scale = 1.0112500000000002
Pressure = 20105.826097
New scale = 1.0137500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/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 = 6615.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.1953303606542
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 64187.399400
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 7414.886680
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = -68554.591400
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = -49365.857200
New scale = 1.0237500000000004
==============================
Iteration 5
Current scale = 1.0237500000000004
Pressure = -4943.116729
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9718.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9704.2201277592703
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = 62196.469900
New scale = 1.0337500000000004
==============================
Iteration 2
Current scale = 1.0337500000000004
Pressure = 14529.017030
New scale = 1.0437500000000004
==============================
Iteration 3
Current scale = 1.0437500000000004
Pressure = -36082.198810
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 4
Current scale = 1.0387500000000005
Pressure = -6800.544640
New scale = 1.0337500000000006
==============================
Iteration 5
Current scale = 1.0337500000000006
Pressure = 10179.944370
Step reduced to 0.0025
New scale = 1.0362500000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14285.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14268.057431884217
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = -35476.348560
Step reduced to 0.005
New scale = 1.0312500000000007
==============================
Iteration 2
Current scale = 1.0312500000000007
Pressure = -7535.782076
New scale = 1.0262500000000008
==============================
Iteration 3
Current scale = 1.0262500000000008
Pressure = 14007.438400
Step reduced to 0.0025
New scale = 1.0287500000000007
==============================
Iteration 4
Current scale = 1.0287500000000007
Pressure = -21961.904940
Step reduced to 0.00125
New scale = 1.0275000000000007
==============================
Iteration 5
Current scale = 1.0275000000000007
Pressure = 3818.130367
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14403.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14332.189054970435
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = -9922.454000
Step reduced to 0.005
New scale = 1.0187500000000005
==============================
Iteration 2
Current scale = 1.0187500000000005
Pressure = 41175.298640
Step reduced to 0.0025
New scale = 1.0212500000000004
==============================
Iteration 3
Current scale = 1.0212500000000004
Pressure = 20801.031000
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = -5931.183660
Step reduced to 0.00125
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = -10280.930326
New scale = 1.0212500000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 7390.052900
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = -48547.305400
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = -20110.814216
New scale = 1.0212500000000007
==============================
Iteration 4
Current scale = 1.0212500000000007
Pressure = 6950.291580
Step reduced to 0.0025
New scale = 1.0237500000000006
==============================
Iteration 5
Current scale = 1.0237500000000006
Pressure = 215.534820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = -9269.179024
Step reduced to 0.005
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = 18087.753420
Step reduced to 0.0025
New scale = 1.0212500000000007
==============================
Iteration 3
Current scale = 1.0212500000000007
Pressure = 19676.389936
New scale = 1.0237500000000006
==============================
Iteration 4
Current scale = 1.0237500000000006
Pressure = -9319.134590
Step reduced to 0.00125
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = 9319.200390
Step reduced to 0.000625
New scale = 1.0231250000000007
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 5740.843026
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -47236.664370
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -26586.796495
New scale = 1.027500000000001
==============================
Iteration 4
Current scale = 1.027500000000001
Pressure = -11815.155160
New scale = 1.022500000000001
==============================
Iteration 5
Current scale = 1.022500000000001
Pressure = 38704.742200
Step reduced to 0.0025
New scale = 1.025000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.025000000000001
==============================
Iteration 1
Current scale = 1.025000000000001
Pressure = 31746.958600
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = -16159.998107
Step reduced to 0.005
New scale = 1.0300000000000011
==============================
Iteration 3
Current scale = 1.0300000000000011
Pressure = 2836.481832
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0300000000000011
==============================
Iteration 1
Current scale = 1.0300000000000011
Pressure = -4068.505519
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.63 K
Uncertainty = 106.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2996.2952035624676 106.15540861712275
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2996.2952035624676        106.15540861712275     
 possibilities:
 current fit
           0   2996.2952035624676        106.15540861712275     
 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  -8.899290         0.128884          1000.882551  9.446877             -4171.292580   0.00000075    up          5.490e-09              
1500/1  -8.782982         0.191105          1484.074480  9.588291             -7156.479965   0.00000025    up          2.630e-08              
2000/1  -8.751928         0.260487          2022.879840  9.640573             2916.868475    -0.00000471   down        3.880e-08              
2800/1  -8.605218         0.357502          2776.270715  9.759261             27694.655700   -0.00000356   down        1.850e-08              
2800/2  -8.563536         0.367690          2855.391070  9.832078             14246.412435   -0.00000293   down        3.970e-08              
2800/3  -8.599792         0.356446          2768.070885  9.771251             25656.843050   -0.00000677   down        1.270e-08              
2800/4  -8.584640         0.360203          2797.245095  9.784365             24187.139750   -0.00000427   down        6.230e-09              
3200/1  -7.889243         0.404665          3142.527690  10.892046            8106.484340    0.00003639    up          6.140e-05              
3200/2  -7.913092         0.407429          3163.990230  10.698114            26487.626160   0.00005744    up          6.940e-05              
3200/3  -7.885277         0.408977          3176.014900  10.912766            9396.915725    0.00003683    up          8.690e-05              
3200/4  -7.881944         0.412490          3203.293690  10.921482            5166.809495    0.00003958    up          6.470e-05              
3600/1  -7.793084         0.461074          3580.589575  11.309104            -12601.965665  0.00001377    up          1.380e-04              
500/1   -8.968409         0.064386          500.008605   9.331129             1724.025998    0.00000002    up          1.730e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2996.90 K
Uncertainty = 106.96 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d7c33b4a-b135-4627-b553-20a55a2cba23/Re2B4/Dir_lammps/cost_table.out
Collected 72 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 72
Total wall time                 = 23:15:01
Total seconds                  = 83701
Total GPU hours                = 23.25
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2996.899219262634
STD_LMP = 106.95812577637953
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.59165739
  PBE_energy_eV_per_atom = -8.57671784
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.88348987
  PBE_energy_eV_per_atom = -7.90267988
DH_LMP_raw_PBE = 0.70816752 eV/atom
DH_LMP_PBE = 0.62483211 eV/atom
DH_PBE = 0.59070255 eV/atom
Cp_solid_PBE = 1.62089701e-04 eV/atom/K
Cp_liquid_PBE = 2.54587358e-04 eV/atom/K
Cp_avg_PBE = 2.08338529e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.67403796 eV/atom
MT_PBE = 2833.20270541 K
Submitted POSCAR 
Re2 B4
1.0
   2.9067619200000001    0.0000000000000000    0.0000000000000000
  -1.4533804500000000    2.5173296600000001    0.0000000000000000
  -0.0000000000000000    0.0000000000000000    7.4729128800000000
Re B
2 4
direct
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Re
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Re
   0.6666670000000000    0.3333330000000000    0.4522036700000000 B
   0.3333330000000000    0.6666670000000000    0.9522036699999999 B
   0.6666670000000000    0.3333330000000000    0.0477963300000000 B
   0.3333330000000000    0.6666670000000000    0.5477963300000001 B

Returned Output Files

No output files have been received yet.