← Back to all jobs

Job 24e84457-bf64-4f5d-83af-41856df16ce9

Job Information

Name
KCl
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login05-1075432
Created
20260521 16:57:40
Updated
20260622 14:33:01

Melting Temperature

uMLIP: 1225 +/- 34 K
PBE Correction: 1118 K
Expt Correction: 987 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:
  -7.6959815599999999        0.0000000000000000       -8.8865543599999999     
  -7.6959815599999999        0.0000000000000000        8.8865543600000017     
   1.0100000000790033E-006   10.883760960000000        8.8817841970012523E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.756    11.756    10.884    90.000    90.000    98.213
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -6.4968970637710316E-002  -6.4968970637710302E-002   0.0000000000000000     
   6.0290427766977846E-009   6.0290427675147150E-009   9.1880003950399164E-002
  -5.6264777071593802E-002   5.6264777071593802E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24   24 total:   48
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps
['K', 'Cl']
elements: ['K', 'Cl']
counts: [24, 24]
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 = 13842.342200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8862.942900
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4445.403440
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 = 12464.071350
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 8734.239030
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 5104.823140
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 2467.993660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 14300.553540
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 11733.151040
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 9205.884380
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 5959.545420
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 5056.701550
New scale = 1.1
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 9877.369370
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 8446.344310
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 7640.366860
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 6306.617700
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 5079.254360
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/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 = 7621.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7612.8310668138083
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 8865.475970
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 6929.233686
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 4460.745620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/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 = 7617.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7631.7089710669061
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3851.696890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1154.40 K
Uncertainty = 7368.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7389.8621885978455
500 1 0 1
1000 1 0 1
1125 1 0 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4792.621870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4613.054800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 5403.172090
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 2679.856800
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3827.647590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3273.064220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2415.224906
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/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
    1125 |        4 |        0 |        4
    1250 |        1 |        3 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1307.61 K
Uncertainty = 259.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1309.4219708425662 264.32684269376040
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 1729.783021
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1234.07 K
Uncertainty = 57.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1233.8184858790933 57.476052298250679
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2719.265689
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 1731.754390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 2330.438050
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1224.75 K
Uncertainty = 33.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1224.8725952852265 33.324773590769588
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1224.8725952852265        33.324773590769588     
 possibilities:
 current fit
           0   1224.8725952852265        33.324773590769588     
 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  -3.264316         0.127465          996.492710   38.931416            201.388067    0.00000280    up          3.150e-07           P1 (1)
1125/1  -3.239142         0.143925          1125.176205  39.998038            443.963605    0.00000355    up          1.720e-06           P1 (1)
1125/2  -3.234197         0.140789          1100.658606  40.085238            637.401996    0.00000564    up          9.300e-07           P1 (1)
1125/3  -3.231769         0.140261          1096.529175  40.050512            572.504082    0.00000409    up          1.850e-07           P1 (1)
1125/4  -3.230966         0.141473          1106.000395  40.164056            1170.060187   0.00000441    up          1.000e-06           P1 (1)
1250/1  -3.178387         0.152392          1191.367595  41.553367            2838.654029   0.00001029    up          1.450e-05           P1 (1)
1250/2  -3.192948         0.161031          1258.899710  41.952583            1529.051526   0.00000466    up          2.340e-06           P1 (1)
1250/3  -3.150799         0.156502          1223.500700  42.095576            5095.434410   0.00001444    up          5.360e-05           P1 (1)
1250/4  -3.166327         0.158274          1237.348515  41.303612            4679.608240   0.00001185    up          3.010e-05           P1 (1)
1375/1  -3.099812         0.173710          1358.023615  47.127892            2588.001490   0.00000277    up          1.570e-04           P1 (1)
1375/2  -3.094532         0.173250          1354.430645  47.215089            2606.478130   0.00000583    up          1.660e-04           P1 (1)
1375/3  -3.111666         0.176162          1377.197105  46.277552            2144.074012   0.00000282    up          9.350e-05           P1 (1)
1375/4  -3.093813         0.173572          1356.946250  46.990895            3155.551046   0.00000492    up          6.150e-05           P1 (1)
1500/1  -3.082391         0.190293          1487.663380  47.659038            3726.895546   0.00000249    up          1.350e-04           P1 (1)
2000/1  -3.005710         0.251340          1964.920005  52.973101            3742.102851   0.00000276    up          3.640e-04           P1 (1)
500/1   -3.357112         0.063516          496.550100   35.303886            -1084.322716  0.00000042    up          1.630e-07           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        1 |        3 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1225.06 K
Uncertainty = 33.31 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/24e84457-bf64-4f5d-83af-41856df16ce9/KCl/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 48
Total wall time                 = 2:59:02
Total seconds                  = 10742
Total GPU hours                = 2.98
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1225.0640750944199
STD_LMP = 33.314946732884536
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.22519058
  PBE_energy_eV_per_atom = -3.20665014
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.14750149
  PBE_energy_eV_per_atom = -3.13395003
DH_LMP_raw_PBE = 0.07768909 eV/atom
DH_LMP_PBE = 0.05725561 eV/atom
DH_PBE = 0.05226663 eV/atom
Cp_solid_PBE = 2.05924337e-04 eV/atom/K
Cp_liquid_PBE = 2.02745314e-04 eV/atom/K
Cp_avg_PBE = 2.04334826e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.07270011 eV/atom
MT_PBE = 1118.31788297 K
Submitted POSCAR 
K1 Cl1
1.0
   3.8479907799999999    0.0000000000000000    2.2216385900000000
   1.2826639300000000    3.6279203199999999    2.2216385900000000
   0.0000000000000000    0.0000000000000000    4.4432771799999999
K Cl
1 1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 K
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

No output files have been received yet.