← Back to all jobs

Job 7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca

Job Information

Name
NaCl
MLP
mace-mpa-0-medium
Materials Project
mp-22862
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3165817
Created
20260729 10:36:05
Updated
20260813 15:43:11

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/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/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 = 23687.588700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 16528.189500
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 10361.444580
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 5152.963520
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 1203.680373
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 22637.617800
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 17136.885590
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 14230.240800
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 10391.765710
New scale = 1.08
==============================
Iteration 5
Current scale = 1.08
Pressure = 8241.091700
New scale = 1.09
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 9773.147720
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 8486.802780
New scale = 1.11
==============================
Iteration 3
Current scale = 1.11
Pressure = 5957.668440
New scale = 1.12
==============================
Iteration 4
Current scale = 1.12
Pressure = 4178.997727
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 12278.143100
New scale = 1.1300000000000001
==============================
Iteration 2
Current scale = 1.1300000000000001
Pressure = 9506.130020
New scale = 1.1400000000000001
==============================
Iteration 3
Current scale = 1.1400000000000001
Pressure = 8250.041690
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 6568.322240
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 6567.737080
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/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 = 7611.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7611.7965530072352
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: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 7492.907480
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 6851.397350
New scale = 1.11
==============================
Iteration 3
Current scale = 1.11
Pressure = 4629.567720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/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 = 7617.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7613.5495405153488
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: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 1089.870850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/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 = 3492.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3509.5454959461099
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: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 4573.656320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 6714.111240
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 3295.381960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2858.926690
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: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 2403.707265
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 1509.635426
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 2258.375420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/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          = 1062.00 K
Uncertainty = 33.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1061.9309278636681 33.905477109964686
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   1061.9309278636681        33.905477109964686     
 possibilities:
 current fit
           0   1061.9309278636681        33.905477109964686     
 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  -3.170199         0.127822          996.664056   30.753784            -2967.519504  -0.00000062   down        1.250e-06              
1000/2  -3.201746         0.128935          1005.340748  29.244117            -3963.020226  -0.00000276   down        2.020e-07              
1000/3  -3.191696         0.129092          1006.565547  29.828545            -4006.949979  -0.00000174   down        1.130e-06              
1000/4  -3.202953         0.129843          1012.415583  29.158217            -2996.404788  -0.00000404   down        6.770e-08              
1125/1  -3.097913         0.143962          1122.507150  33.404081            2095.700911   0.00000272    up          5.840e-05              
1125/2  -3.094024         0.143413          1118.230270  33.147966            2440.525738   0.00000321    up          5.850e-05              
1125/3  -3.103715         0.143353          1117.761335  32.758795            3255.515608   0.00000312    up          6.130e-05              
1125/4  -3.100402         0.143465          1118.632845  33.585923            1759.219054   0.00000313    up          8.660e-05              
1250/1  -3.083965         0.159070          1240.311635  33.969046            2233.383413   0.00000177    up          1.010e-04              
1500/1  -3.037378         0.190997          1489.249505  34.987898            3983.154894   0.00000332    up          1.020e-04              
2000/1  -2.970022         0.258127          2012.678255  37.740533            4463.724489   0.00000425    up          2.580e-04              
500/1   -3.300215         0.064224          500.769678   25.627275            -455.124669   0.00000024    up          7.790e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/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          = 1061.81 K
Uncertainty = 33.79 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7e2ed2df-7b95-4a1e-8ee7-f506ea0361ca/NaCl/Dir_lammps/cost_table.out
Collected 42 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 42
Total wall time                 = 11:52:55
Total seconds                  = 42775
Total GPU hours                = 11.88
====================================
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.