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Job 4dbd8055-e095-4bbd-90b0-8af629d75a5a

Job Information

Name
LiCl
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login04-1504734
Created
20260521 16:57:08
Updated
20260622 14:33:19

Melting Temperature

uMLIP: 1062 +/- 34 K
PBE Correction: 956 K
Expt Correction: 817 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:
   0.0000000000000000        0.0000000000000000        10.168489360000001     
   5.0842446799999994        10.168489360000001        9.0000000000000003E-016
  -10.168489360000001        5.0842446800000003       -2.9999999999999999E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.168    11.369    11.369    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
  -5.8028103008961035E-018   3.9337209868506959E-002  -7.8674419737013918E-002
  -5.8028103008961035E-018   7.8674419737013918E-002   3.9337209868506945E-002
   9.8343024671267390E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   40   40 total:   80
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps
['Li', 'Cl']
elements: ['Li', 'Cl']
counts: [40, 40]
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 = 24592.936600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 15211.442700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7623.700470
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 1550.565459
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out
Collected 1 folders
=== Find next job to run ===
next job: 1 MD duplicate(s) at 500 K
next job: 1 MD duplicate(s) at 1000 K
next job: 1 MD duplicate(s) at 1500 K
next job: 1 MD duplicate(s) at 2000 K
500, 500, 1
Adaptive temp step = 100
500
1000, 1000, 1
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 18667.593640
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 12275.768770
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 7789.402780
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 3314.499720
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 1
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 20468.297890
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 18175.393610
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 15913.060770
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 14923.227670
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 12165.876300
New scale = 1.11
Now running full trajectory...
Completed!
==============================
2000, 2000, 1
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 17892.727500
New scale = 1.12
==============================
Iteration 2
Current scale = 1.12
Pressure = 15678.109000
New scale = 1.1300000000000001
==============================
Iteration 3
Current scale = 1.1300000000000001
Pressure = 14767.829630
New scale = 1.1400000000000001
==============================
Iteration 4
Current scale = 1.1400000000000001
Pressure = 11220.892250
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 9104.959640
New scale = 1.15
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/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 = 7592.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7622.4943376189494
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 11205.625640
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 9883.545180
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 7282.427540
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 5917.101218
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 3953.307500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/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
    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 = 7606.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7601.8004137853941
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 8133.496170
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 4084.239150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/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 = 3490.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1014.7184720000000 3495.2929505688912
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5068.010030
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 2408.389899
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 = 993.314402
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 = 2413.091873
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 6004.498133
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2383.619220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4853.151082
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3479.093650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/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          = 1061.93 K
Uncertainty = 33.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1061.8369919641298 33.881302633588071
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   1061.8369919641298        33.881302633588071     
 possibilities:
 current fit
           0   1061.8369919641298        33.881302633588071     
 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  -3.510287         0.126684          986.232123   21.990038            4203.752820   0.00000479    up          7.960e-07           P1 (1)
1000/2  -3.506989         0.127906          995.749232   21.990205            5644.726874   0.00000441    up          1.520e-06           P1 (1)
1000/3  -3.514199         0.129228          1006.042593  21.771934            5680.945645   0.00000438    up          1.270e-06           P1 (1)
1000/4  -3.511124         0.129000          1004.260981  21.970937            4307.873482   0.00000378    up          3.240e-07           P1 (1)
1125/1  -3.464406         0.143752          1119.110880  24.186300            10381.302355  0.00000331    up          3.610e-05           P1 (1)
1125/2  -3.462091         0.142086          1106.136280  24.145721            9940.878025   0.00000548    up          3.190e-05           P1 (1)
1125/3  -3.468956         0.144028          1121.256885  24.259554            8374.687865   0.00000412    up          6.920e-05           P1 (1)
1125/4  -3.464358         0.144711          1126.572980  24.194736            8743.722615   0.00000517    up          5.820e-05           P1 (1)
1250/1  -3.437605         0.161809          1259.684425  26.225235            5895.589585   0.00000165    up          6.610e-05           P1 (1)
1500/1  -3.403406         0.192744          1500.513635  26.814326            6981.479790   0.00000265    up          1.100e-04           P1 (1)
2000/1  -3.337041         0.258160          2009.772160  28.872682            7252.813850   0.00000286    up          1.820e-04           P1 (1)
500/1   -3.621768         0.064177          499.615774   18.880289            -1676.471046  0.00000061    up          3.340e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/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          = 1062.07 K
Uncertainty = 33.78 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 45
Total wall time                 = 8:04:07
Total seconds                  = 29047
Total GPU hours                = 8.07
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1062.0653071197225
STD_LMP = 33.77952578822165
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.50547456
  PBE_energy_eV_per_atom = -3.51418037
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.46356777
  PBE_energy_eV_per_atom = -3.47415091
DH_LMP_raw_PBE = 0.04190680 eV/atom
DH_LMP_PBE = 0.01883152 eV/atom
DH_PBE = 0.01695418 eV/atom
Cp_solid_PBE = 2.41573625e-04 eV/atom/K
Cp_liquid_PBE = 1.27630803e-04 eV/atom/K
Cp_avg_PBE = 1.84602214e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.04002945 eV/atom
MT_PBE = 956.18645102 K
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.