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Job 8c9229c2-956b-49a9-9238-6ed135956dfb

Job Information

Name
LiCl
MLP
mace-mpa-0-medium
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: None tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.56556839e+01 0.00000000e+00 0.00000000e+00] [1.01678507e-15 1.66053604e+01 0.00000000e+00] [1.91727033e-15 1.91727033e-15 3.13114006e+01]]
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login02-3752006
Created
20260515 06:54:34
Updated
20260622 14:33:41

Melting Temperature

uMLIP: 937 +/- 35 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:
  -5.9999999999999999E-016   10.168489360000001       -10.168489360000001     
  -5.9999999999999999E-016   10.168489360000001        10.168489360000001     
   15.252734040000000        0.0000000000000000        9.0000000000000003E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.380    14.380    15.253    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
   2.9014051504480517E-018  -2.9014051504480517E-018   6.5562016447511598E-002
   4.9171512335633695E-002   4.9171512335633695E-002   3.8685402005974023E-018
  -4.9171512335633695E-002   4.9171512335633695E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   96   96 total:  192
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps
['Li', 'Cl']
elements: ['Li', 'Cl']
counts: [96, 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 = 28510.310100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 18918.542800
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 10961.570610
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 4649.855628
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 21431.736000
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 15736.831740
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 10914.284180
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 6182.393080
New scale = 1.07
==============================
Iteration 5
Current scale = 1.07
Pressure = 3950.256472
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 21044.806210
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 16980.069400
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 15025.240500
New scale = 1.1
==============================
Iteration 4
Current scale = 1.1
Pressure = 12479.344240
New scale = 1.11
==============================
Iteration 5
Current scale = 1.11
Pressure = 9738.181690
New scale = 1.12
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.12
==============================
Iteration 1
Current scale = 1.12
Pressure = 16649.424400
New scale = 1.1300000000000001
==============================
Iteration 2
Current scale = 1.1300000000000001
Pressure = 13864.069900
New scale = 1.1400000000000001
==============================
Iteration 3
Current scale = 1.1400000000000001
Pressure = 12511.111930
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 9080.520550
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 9082.305450
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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 = 8282.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8277.4569650454941
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 12529.423990
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 6983.608470
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 3148.575033
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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
     750 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 759.09 K
Uncertainty = 8237.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8266.9120180622667
500 1 0 1
750 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 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6752.455460
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 3868.149200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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
     750 |        1 |        0 |        1
     875 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 896.41 K
Uncertainty = 7571.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7546.6583463052693
500 1 0 1
750 1 0 1
875 1 0 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3461.754452
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3542.121682
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2977.837770
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3116.676780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4207.224080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4049.468310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 937.15 K
Uncertainty = 34.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 936.79787932033059 34.143421668781059
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   936.79787932033059        34.143421668781059     
 possibilities:
 current fit
           0   936.79787932033059        34.143421668781059     
 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  -3.490711         0.127485          988.840317   23.099895            8740.632295   0.00000592    up          1.600e-05           P1 (1)
1000/2  -3.491136         0.127413          988.282325   22.930615            9923.162460   0.00000616    up          2.580e-05           P1 (1)
1000/3  -3.484367         0.126443          980.757378   23.198980            9239.395830   0.00000748    up          3.890e-05           P1 (1)
1000/4  -3.485420         0.127650          990.119123   23.164539            9390.153030   0.00000724    up          4.130e-05           P1 (1)
1500/1  -3.398415         0.192461          1492.833280  26.748766            6156.425320   0.00000280    up          1.640e-04           P1 (1)
2000/1  -3.330307         0.255724          1983.532650  28.503067            7589.339655   0.00000300    up          3.110e-04           P1 (1)
500/1   -3.609249         0.064473          500.084792   19.409594            -2289.538940  0.00000084    up          9.140e-08           P1 (1)
750/1   -3.564527         0.096044          744.964939   20.743591            -381.899690   0.00000191    up          1.600e-06           P1 (1)
875/1   -3.528330         0.110979          860.808735   21.662988            4032.814850   0.00000487    up          2.360e-06           P1 (1)
875/2   -3.531827         0.112228          870.503087   21.596010            4127.711060   0.00000424    up          6.890e-07           P1 (1)
875/3   -3.534628         0.112678          873.990348   21.566258            2653.192096   0.00000361    up          2.840e-07           P1 (1)
875/4   -3.533371         0.112030          868.966073   21.601110            3663.790555   0.00000377    up          5.910e-07           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        4 |        0 |        4
    1000 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 937.03 K
Uncertainty = 34.06 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8c9229c2-956b-49a9-9238-6ed135956dfb/Li4Cl4/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                 = 14:21:44
Total seconds                  = 51704
Total GPU hours                = 14.36
====================================
Submitted POSCAR 
Li4 Cl4
1.0
   5.0842446800000003    0.0000000000000000    0.0000000000000003
  -0.0000000000000003    5.0842446800000003    0.0000000000000003
   0.0000000000000000    0.0000000000000000    5.0842446800000003
Li Cl
4 4
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Li
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Li
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Li
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Li
   0.5000000000000000    0.0000000000000000    0.0000000000000000 Cl
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl
   0.0000000000000000    0.0000000000000000    0.5000000000000000 Cl
   0.0000000000000000    0.5000000000000000    0.0000000000000000 Cl

Returned Output Files

No output files have been received yet.