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Job 9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec

Job Information

Name
Pb
MLP
Allegro-OAM-L
Materials Project
mp-20483
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1233583
Created
20260518 22:02:12
Updated
20260622 14:33:47

Melting Temperature

uMLIP: 562 +/- 35 K
Expt Correction: 719 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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
   8.1478344400000005        5.7613901700000003       -10.584344540000002     
  -8.1478303600000004        11.522780280000001        0.0000000000000000     
   8.1478345599999997        5.7613902299999999        10.584352780000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.547    14.112    14.547    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   4.0910688402456825E-002  -4.0910672903864055E-002   4.0910656553171436E-002
   2.8928204904904914E-002   5.7856416686430726E-002   2.8928182384075029E-002
  -4.7239562809572769E-002   6.7925567069109892E-011   4.7239562181761605E-002
In SUPER-cell, number of atoms:   96 total:   96
====================================================================================================
/projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps
['Pb']
elements: ['Pb']
counts: [96]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 19217.627400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8395.160260
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -631.959298
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 16011.402530
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 7290.347180
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -88.550316
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 11780.225600
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 5051.626590
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = -231.710122
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 8303.448593
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3812.772480
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8274.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8284.9679763982149
500 1 0 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 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8533.951720
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 147.910253
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/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
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 506.77 K
Uncertainty = 3024.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3018.1303140923728
500 1 0 1
750 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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4363.722238
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        0 |        1 |        1
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.08 K
Uncertainty = 2216.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.07956951500006 2217.9145521438832
500 1 0 1
625 0 1 1
750 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 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1680.059286
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 = 197.421251
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 313.725784
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3848.726484
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3352.558675
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3221.487806
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        4 |        0 |        4
     625 |        0 |        4 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 561.71 K
Uncertainty = 34.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 561.72867630196049 34.211022183739566
500 4 0 4
625 0 4 4
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   561.72867630196049        34.211022183739566     
 possibilities:
 current fit
           0   561.72867630196049        34.211022183739566     
 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  -3.479357         0.127516          991.672334   37.758339            -3024.637025  0.00000513    up          5.270e-05              
1500/1  -3.409574         0.192751          1498.997470  40.284416            -2191.620077  0.00000369    up          9.700e-05              
2000/1  -3.344928         0.256740          1996.628350  42.590956            -184.042815   0.00000635    up          1.530e-04              
500/1   -3.632336         0.064040          498.030880   33.273048            -1266.336802  0.00000079    up          6.950e-08              
500/2   -3.630998         0.063965          497.444887   33.327714            -1401.642435  0.00000078    up          1.440e-07              
500/3   -3.632916         0.063720          495.539863   33.253298            -1175.424609  0.00000048    up          1.400e-07              
500/4   -3.631642         0.063958          497.388731   33.303371            -1387.590010  0.00000039    up          1.760e-07              
625/1   -3.578784         0.079400          617.483843   34.388743            694.041457    0.00000201    up          4.650e-06              
625/2   -3.560852         0.080398          625.241138   35.006927            -530.916351   0.00000304    up          1.390e-05              
625/3   -3.560166         0.079678          619.644081   35.066315            -375.705311   0.00000287    up          1.110e-05              
625/4   -3.573813         0.080356          624.912256   34.740380            -1113.160268  0.00000070    up          6.660e-06              
750/1   -3.525531         0.095694          744.199933   36.142709            -872.398380   0.00000316    up          2.330e-05              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        4 |        0 |        4
     625 |        0 |        4 |        4
     750 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 561.80 K
Uncertainty = 34.31 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9c8cf3e5-ead9-4245-9fe3-8e04d8d0d2ec/Pb/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                 = 2:36:35
Total seconds                  = 9395
Total GPU hours                = 2.61
====================================
Submitted POSCAR 
Pb1
1.0
   3.0554374300000000    0.0000000200000000    1.7640591400000001
   1.0184798399999999    2.8806950900000001    1.7640591400000001
   0.0000000200000000    0.0000000100000000    3.5281162200000002
Pb
1
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Pb

Returned Output Files

No output files have been received yet.