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Job 28f8d664-9735-4d68-90e0-d5e71ceecfb1

Job Information

Name
Rb
MLP
Allegro-OAM-L
Materials Project
mp-70
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1365390
Created
20260601 21:10:56
Updated
20260622 14:33:02

Melting Temperature

uMLIP: 244 +/- 19 K
Expt Correction: 414 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:
   8.5549359599999999       -7.8823013299999998        7.2755699999999993E-002
  -7.8604040599999996       -8.4646433899999991        8.9781139999999995E-002
  -3.9549122499999996       -4.2087755299999987       -11.200436830000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.633    11.552    12.602    63.168    90.576    90.221
In UNIT-cell, number of atoms:    8 total:     8
Inverse Matrix is:
   6.2993662646766840E-002  -5.8629669988585022E-002  -6.0773575022214153E-005
  -5.8499696171969207E-002  -6.3222449775125741E-002  -8.8678415939804646E-004
  -2.6091110171878445E-004   4.4459364145310334E-002  -8.8927546799369081E-002
In SUPER-cell, number of atoms:   16 total:   16
POSCAR_STRCT atoms = 16
Too few atoms: 16 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
  -3.9549122499999996       -4.2087755299999987       -11.200436830000001     
  -8.5549359599999999        7.8823013299999998       -7.2755699999999993E-002
   7.8604040599999996        8.4646433899999991       -8.9781139999999995E-002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.602    11.633    11.552    90.221   116.832    89.424
In UNIT-cell, number of atoms:    8 total:     8
Inverse Matrix is:
  -6.0773575022214153E-005  -6.2993662646766840E-002   5.8629669988585022E-002
  -8.8678415939804646E-004   5.8499696171969207E-002   6.3222449775125741E-002
  -8.8927546799369081E-002   2.6091110171878445E-004  -4.4459364145310334E-002
In SUPER-cell, number of atoms:   16 total:   16
POSCAR_STRCT atoms = 16
Too few atoms: 16 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
   8.5549359599999999       -7.8823013299999998        7.2755699999999993E-002
  -7.8604040599999996       -8.4646433899999991        8.9781139999999995E-002
  -3.9549122499999996       -4.2087755299999987       -11.200436830000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.633    11.552    12.602    63.168    90.576    90.221
In UNIT-cell, number of atoms:    8 total:     8
Inverse Matrix is:
   6.2993662646766840E-002  -5.8629669988585022E-002  -6.0773575022214153E-005
  -5.8499696171969207E-002  -6.3222449775125741E-002  -8.8678415939804646E-004
  -2.6091110171878445E-004   4.4459364145310334E-002  -8.8927546799369081E-002
In SUPER-cell, number of atoms:   16 total:   16
POSCAR_STRCT atoms = 16
Too few atoms: 16 < 50. Increasing radius from 13 to 14
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
 -0.69453189999999998        16.346944720000000      -0.16253683999999999     
  -12.162582259999997       -4.4999465599999997       -11.191924110000000     
  -12.460427769999999        3.6264334699999994        11.217462270000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    16.362    17.130    17.154    88.111    76.376   103.051
In UNIT-cell, number of atoms:    8 total:     8
Inverse Matrix is:
  -2.1819963290909176E-003  -4.0581626595132106E-002  -4.0520853020109895E-002
   6.0861072973547481E-002  -2.1654406406508746E-003  -1.2786564812528279E-003
  -2.2099226521795776E-002  -4.4378272783903022E-002   4.4549274015466066E-002
In SUPER-cell, number of atoms:   48 total:   48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 14 to 15
Generating solid with radius = 15
*** Generate a supercell from the current unitcell ***
The supercell is:
   4.6000237100000003       -12.091076859999999       -11.127681130000001     
  -16.068074069999998       -8.7558144200000001        9.8293859999999997E-002
  -4.6494441499999999        12.138169189999999       -11.362973670000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    17.064    18.299    17.265    95.939    98.139    84.328
In UNIT-cell, number of atoms:    8 total:     8
Inverse Matrix is:
   1.8586889093089528E-002  -5.1518221771131183E-002  -1.8647662668111742E-002
  -3.4609810704089361E-002  -1.9666282153622951E-002   3.3723026544691323E-002
  -4.4576222336760341E-002   7.2026455134393719E-005  -4.4351324462608754E-002
In SUPER-cell, number of atoms:   56 total:   56
POSCAR_STRCT atoms = 56
Accepted radius = 15 with 56 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps
['Rb']
elements: ['Rb']
counts: [56]
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 = 1996.025670
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4133.262000
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 5716.109300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4861.449480
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 6316.739540
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 5479.222090
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 4725.083870
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 2289.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2287.2743103304888
500 0 1 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 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 866.718495
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 876.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 878.32409467426339
250 0 1 1
500 0 1 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 125.0 K
125, 125, 1
Adaptive temp step = 100
125
Start running job (temp, id) 125 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -299.869614
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     125 |        1 |        0 |        1
     250 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 125.55 K
Uncertainty = 816.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 125.54530785937501 814.56780080544502
125 1 0 1
250 0 1 1
500 0 1 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 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
Start running job (temp, id) 125 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -302.540930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 125 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -273.045299
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 125 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -249.071898
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 900.921876
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 889.599984
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 848.049176
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/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
---------------------------------------------
     125 |        4 |        0 |        4
     250 |        2 |        2 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 383.83 K
Uncertainty = 270.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 384.63180336439319 271.05625030756994
125 4 0 4
250 2 2 4
500 0 1 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 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 1 MD duplicate(s) at 375.00000000000000 K
next job: 1 MD duplicate(s) at 375.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1767.883590
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 1
Adaptive temp step = 100
375
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     125 |        4 |        0 |        4
     250 |        2 |        2 |        4
     375 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 314.58 K
Uncertainty = 196.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 313.78123365103312 195.65605942436707
125 4 0 4
250 2 2 4
375 0 1 1
500 0 1 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 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1728.515360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1621.776510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1776.154160
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     125 |        4 |        0 |        4
     250 |        2 |        2 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 246.42 K
Uncertainty = 32.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 246.42321900093143 32.766987468991466
125 4 0 4
250 2 2 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   246.42321900093143        32.766987468991466     
 possibilities:
 current fit
           0   246.42321900093143        32.766987468991466     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 125.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 312.50000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
125, 125, 4
Adaptive temp step = 100
125
250, 250, 4
Adaptive temp step = 100
250
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
312, 312, 4
Adaptive temp step = 100
312
Start running job (temp, id) 312 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1159.371975
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1186.359495
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1163.843520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1065.889528
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 8
Adaptive temp step = 100
250
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 834.508321
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 806.083098
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 869.380631
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 946.776829
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 16
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     125 |        4 |        0 |        4
     250 |        4 |        4 |        8
     312 |        0 |        4 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 243.96 K
Uncertainty = 18.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 243.96146545331624 18.700701988635387
125 4 0 4
250 4 4 8
312 0 4 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   243.96146545331624        18.700701988635387     
 possibilities:
 current fit
           0   243.96146545331624        18.700701988635387     
 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  -0.797140         0.125951          983.180580   116.470663           1213.097420  0.00000376    up          2.460e-04              
125/1   -0.945486         0.015996          124.864193   94.104989            -203.867344  0.00000015    up          1.760e-07              
125/2   -0.945376         0.016088          125.581262   94.121997            -197.030775  0.00000017    up          1.190e-06              
125/3   -0.945239         0.015922          124.287597   94.115439            -188.097047  0.00000015    up          1.900e-07              
125/4   -0.945344         0.016022          125.067096   94.127591            -192.834453  0.00000012    up          2.040e-07              
1500/1  -0.762107         0.189033          1475.595580  118.945729           2679.320045  0.00000333    up          4.470e-04              
2000/1  -0.733948         0.256663          2003.517850  123.971567           3215.156610  0.00000314    up          6.490e-04              
250/1   -0.927052         0.032448          253.290603   96.015129            -8.244611    -0.00000072   down        5.070e-06              
250/2   -0.918429         0.031960          249.478148   98.255981            -260.013071  -0.00000114   down        5.480e-06              
250/3   -0.921664         0.032575          254.279834   97.911690            -363.509459  -0.00000234   down        2.910e-06              
250/4   -0.927581         0.032203          251.374150   95.832641            24.942082    -0.00000099   down        2.910e-07              
250/5   -0.906819         0.032193          251.299265   99.525217            -271.945322  0.00000039    up          1.890e-05              
250/6   -0.926913         0.032341          252.458393   96.789646            -200.643696  -0.00000128   down        1.050e-06              
250/7   -0.926954         0.032217          251.485959   96.196072            -44.012865   -0.00000130   down        2.660e-06              
250/8   -0.926941         0.032154          250.994952   96.326756            -78.619931   -0.00000140   down        5.150e-06              
312/1   -0.895765         0.039772          310.463391   101.602714           -262.997825  0.00000160    up          2.130e-05              
312/2   -0.893230         0.040095          312.985573   102.584387           -442.304156  0.00000052    up          2.040e-05              
312/3   -0.896470         0.040021          312.405503   101.972796           -468.212375  0.00000097    up          1.940e-05              
312/4   -0.901242         0.039676          309.714923   101.581236           -495.559588  0.00000050    up          1.540e-05              
375/1   -0.877303         0.047572          371.349107   105.742034           -447.694536  0.00000227    up          4.660e-05              
375/2   -0.878312         0.047937          374.200596   105.464327           -446.607889  0.00000199    up          4.310e-05              
375/3   -0.885545         0.047992          374.630622   104.456200           -493.805029  0.00000099    up          3.150e-06              
375/4   -0.878171         0.048065          375.194175   105.514061           -445.916056  0.00000227    up          6.300e-05              
500/1   -0.854988         0.063493          495.629109   110.012442           -210.658637  0.00000318    up          1.100e-04              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 16
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     125 |        4 |        0 |        4
     250 |        4 |        4 |        8
     312 |        0 |        4 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 243.94 K
Uncertainty = 18.77 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/cost_table.out
Collected 51 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns)  = 51
Total wall time                 = 1:15:30
Total seconds                  = 4530
Total GPU hours                = 1.26
====================================
Submitted POSCAR 
Rb8
1.0
   8.2076700099999993    0.2911710300000000   -0.0085127200000000
  -0.3472659500000000    8.1734723599999999   -0.0812684200000000
  -3.9054918100000000   -4.2558678600000004   11.2902179700000005
Rb
8
direct
   0.4339878800000000    0.6880098000000000    0.8747810500000001 Rb
   0.0580947900000000    0.8103277900000000    0.1233907500000000 Rb
   0.3095971100000000    0.0660361800000000    0.6253118700000000 Rb
   0.5587144900000001    0.3103161000000000    0.1248488600000000 Rb
   0.6822490999999991    0.9334289200000000    0.3735420400000000 Rb
   0.1859536200000000    0.4429199400000000    0.3777466500000000 Rb
   0.9333904200000001    0.1840824600000000    0.8750122200000000 Rb
   0.8078815800000000    0.5566438000000000    0.6237205400000000 Rb

Returned Output Files

No output files have been received yet.