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Job 7bc0ed96-8f86-4b8c-b761-e61c11475138

Job Information

Name
NaCl
MLP
Allegro-OAM-L
Materials Project
mp-22862
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3415789
Created
20260727 18:50:48
Updated
20260813 15:43:04

Melting Temperature

uMLIP: 1062 +/- 34 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:
  -4.5626879999999996        6.4526120000000002       -7.9028039999999997     
  -9.1253720000000005       -6.4526120000000002       -4.0000000005591119E-006
  -4.5626879999999996        6.4526120000000002        7.9028039999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.176    11.176    11.176    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.6528167390066126E-002  -7.3056371757575581E-002  -3.6528204367509455E-002
   5.1658672331042675E-002  -5.1658681901504223E-002   5.1658646184028566E-002
  -6.3268682862437170E-002   0.0000000000000000        6.3268682862437170E-002
In SUPER-cell, number of atoms:   32   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 21164.810500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14350.744700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7892.140110
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2611.993198
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 23937.243100
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 18851.112640
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 14014.830680
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 9927.403000
New scale = 1.07
==============================
Iteration 5
Current scale = 1.07
Pressure = 7179.242730
New scale = 1.08
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 15087.384760
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 11139.378560
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 8746.580400
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 7855.148660
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = 6452.173660
New scale = 1.1300000000000001
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1300000000000001
==============================
Iteration 1
Current scale = 1.1300000000000001
Pressure = 11658.981000
New scale = 1.1400000000000001
==============================
Iteration 2
Current scale = 1.1400000000000001
Pressure = 8252.855450
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 6949.707450
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 7042.989270
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 7375.545410
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7596.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7593.0179432305113
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 13169.155020
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 8871.831620
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 8208.852220
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 6306.637420
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = 4597.762050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7626.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7601.8435965505787
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = -511.389399
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/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
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        0 |        1 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1014.72 K
Uncertainty = 3503.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3498.6919261974645
500 1 0 1
1000 1 0 1
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3594.232278
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4971.971140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3539.701200
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 354.401630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 1667.886190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 2962.461767
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        0 |        4 |        4
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1061.77 K
Uncertainty = 33.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1062.0527837639681 33.753048970522819
500 1 0 1
1000 4 0 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   1062.0527837639681        33.753048970522819     
 possibilities:
 current fit
           0   1062.0527837639681        33.753048970522819     
 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  -3.203690         0.128030          998.282811   28.991788            -2352.995010  -0.00000011   down        3.790e-07              
1000/2  -3.219971         0.126746          988.267543   27.841661            -514.015717   -0.00000163   down        1.200e-07              
1000/3  -3.210665         0.128808          1004.344670  28.544377            -1495.420750  -0.00000119   down        4.530e-08              
1000/4  -3.210599         0.130322          1016.152910  28.618475            -2366.769778  -0.00000110   down        4.460e-07              
1125/1  -3.095675         0.145566          1135.018110  33.884014            1476.132183   0.00000284    up          7.910e-05              
1125/2  -3.095421         0.144159          1124.042600  33.935429            1480.985984   0.00000058    up          1.170e-04              
1125/3  -3.098006         0.143059          1115.467550  34.103020            2604.795473   0.00000149    up          7.210e-05              
1125/4  -3.089725         0.143254          1116.985220  34.100664            1800.553714   0.00000354    up          8.280e-05              
1250/1  -3.077796         0.160526          1251.659875  34.650915            2698.854109   0.00000322    up          1.310e-04              
1500/1  -3.043138         0.191354          1492.034125  35.687618            3420.613189   0.00000179    up          1.520e-04              
2000/1  -2.980274         0.256334          1998.700135  37.781336            5917.032060   0.00000150    up          2.640e-04              
500/1   -3.316583         0.064263          501.076076   24.987296            -623.669840   -0.00000012   down        3.770e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        4 |        0 |        4
    1125 |        0 |        4 |        4
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1062.17 K
Uncertainty = 33.88 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7bc0ed96-8f86-4b8c-b761-e61c11475138/NaCl/Dir_lammps/cost_table.out
Collected 43 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 43
Total wall time                 = 3:04:11
Total seconds                  = 11051
Total GPU hours                = 3.07
====================================
Submitted POSCAR 
Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757020000000001
   1.1406710000000000    3.2263060000000001    1.9757020000000001
   0.0000000000000000    0.0000000000000000    3.9514019999999999
Na Cl
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

No output files have been received yet.