Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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 = 18
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 20.801779260000000
14.977941630000000 9.9852944200000007 0.0000000000000000
-9.9852944200000007 14.977941630000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
20.802 18.001 18.001 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
0.0000000000000000 4.6221818018107222E-002 -3.0814545345404811E-002
-0.0000000000000000 3.0814545345404811E-002 4.6221818018107222E-002
4.8072810863968370E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 156 312 total: 468
POSCAR_STRCT atoms = 468
Accepted radius = 18 with 468 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [156, 312]
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 = 17746.402500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8355.033770
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 263.629737
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 7699.055780
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 557.940390
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 1265.224832
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 165.840647
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6611.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6640.5178680549270
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2354.227000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9739.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.3164936577032
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6948.822880
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = -3.896173
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14291.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14297.890464373673
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4444.108940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13760.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13767.386071523031
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -7071.373319
Step reduced to 0.005
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -1362.752411
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1640.915370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3079.229709
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2586.689350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -737.319420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2651.738810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3218.64 K
Uncertainty = 3004.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 3010.8796611481985
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4158.246959
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [156, 312]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3218.64 K
Uncertainty = 2989.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 3024.9122634903970
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1496.715503
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 156.513874
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -4299.131940
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3298.42 K
Uncertainty = 165.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3298.2159511848640 166.58211002174676
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 0 4 4
current fit
1 3298.2159511848640 166.58211002174676
possibilities:
current fit
0 3298.2159511848640 166.58211002174676
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 480.214595
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3753.038931
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 3601.735260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 5533.119400
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -5965.035440
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -1518.514377
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2807.764986
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3076.295290
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [156, 312]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 2 | 5
3400 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3363.51 K
Uncertainty = 9969.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3363.5117520266158 9914.1655940078526
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 2 5
3400 3 1 4
3600 0 4 4
current fit
1 3363.5117520266158 9914.1655940078526
possibilities:
current fit
1 3363.5117520266158 9959.4980046315231
possibilities:
500.00000000000000 2 0 2
1 3363.5117520266158 9910.8066235014830
1000.0000000000000 2 0 2
1 3364.4104492823899 9665.8491893656574
1000.0000000000000 2 0 2
1 3364.4104492823899 9699.3944485022566
1500.0000000000000 2 0 2
1 3333.5973748030774 9432.9626053633401
1500.0000000000000 2 0 2
1 3333.5973748030774 9417.7329731217342
2000.0000000000000 2 0 2
1 3338.3134255064601 9180.7855155918442
2000.0000000000000 2 0 2
1 3338.3134255064601 9150.6841743906407
2800.0000000000000 8 0 8
1 3350.7898569867502 561.62643248899826
2800.0000000000000 6 2 8
1 3280.8217720000002 13121.799943802629
3200.0000000000000 6 4 10
1 3321.7339614284961 9918.1169767480278
3200.0000000000000 8 2 10
1 3380.2020050158803 7530.1766009414468
3400.0000000000000 6 2 8
1 3396.2569215889239 9949.7627283023230
3400.0000000000000 3 5 8
1 3277.9254593322948 154.93364687312234
3600.0000000000000 0 8 8
1 3314.9767048180825 115.10570019576606
750.00000000000000 4 0 4
1 3361.9072901896752 9417.3199863114278
1250.0000000000000 4 0 4
1 3343.7955273881194 8522.0119832415439
1750.0000000000000 4 0 4
1 3345.2832683766374 7319.5697117746504
2400.0000000000000 4 0 4
1 3350.3802390690721 917.53613123263005
3000.0000000000000 3 1 4
1 3332.2727120452537 9875.0975541992775
3300.0000000000000 2 2 4
1 3338.0553725551304 9819.2364020712721
3500.0000000000000 1 3 4
1 3470.3700384006415 469.00095123898774
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3400, 3400, 4
Adaptive temp step = 100
3400
3400, 3400, 4
Adaptive temp step = 100
3400
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1266.469265
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -649.116310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 5525.793220
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -7094.289439
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -9105.838042
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 2837.806530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 2812.306487
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 2 | 5
3400 | 3 | 1 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3314.53 K
Uncertainty = 114.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3314.2114426804524 115.46298381893224
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 2 5
3400 3 1 4
3600 0 8 8
current fit
1 3314.2114426804524 115.46298381893224
possibilities:
current fit
1 3314.5748057922056 115.13936147932067
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 -7.783126 0.130187 1008.245123 16.374136 -2761.810741 -0.00000038 down 1.110e-08
1500/1 -7.714251 0.191070 1479.764460 16.288640 -1416.810669 0.00000043 up 1.580e-07
2000/1 -7.626274 0.261234 2023.152625 16.131501 -1167.519099 -0.00000209 down 1.400e-07
2800/1 -7.484701 0.363266 2813.354275 15.904184 2131.126334 -0.00000572 down 4.900e-07
2800/2 -7.483141 0.366466 2838.137760 15.955844 -793.748366 -0.00000678 down 5.280e-07
2800/3 -7.475611 0.360645 2793.054300 15.868543 1166.353386 -0.00000913 down 5.430e-07
2800/4 -7.450302 0.363756 2817.147365 15.951414 611.683684 -0.00000715 down 2.820e-07
3200/1 -7.362266 0.414016 3206.393025 16.184051 -4787.771047 -0.00000636 down 1.820e-06
3200/2 -7.373927 0.415762 3219.914715 16.170439 -690.721107 -0.00000717 down 4.310e-07
3200/3 -7.352881 0.415872 3220.766875 16.103304 1966.778333 -0.00000849 down 1.970e-06
3200/4 -7.360904 0.413654 3203.588275 16.267594 -1969.281866 -0.00000514 down 3.290e-06
3200/5 -7.338106 0.410915 3182.378720 16.131124 -5091.709315 -0.00000751 down 3.120e-06
3400/1 -7.329203 0.439012 3399.978700 16.324472 3212.802150 -0.00000573 down 2.900e-06
3400/2 -7.321379 0.440925 3414.794440 16.185024 -3028.005242 -0.00000762 down 4.750e-07
3400/3 -7.322271 0.437292 3386.658685 16.200594 -4006.760160 -0.00000435 down 3.380e-06
3400/4 -7.324057 0.436858 3383.292145 16.281908 247.956164 -0.00000797 down 2.480e-06
3600/1 -7.248872 0.468625 3629.321570 16.503840 -2197.776995 -0.00000480 down 5.080e-06
3600/2 -7.209586 0.463996 3593.468975 16.345614 -7.887016 -0.00000320 down 8.970e-06
3600/3 -7.237166 0.467669 3621.917460 16.455156 -1027.803539 -0.00000616 down 5.860e-06
3600/4 -7.241468 0.465957 3608.658755 16.486018 -75.696554 -0.00000688 down 5.410e-06
3600/5 -7.216809 0.464824 3599.882295 16.445789 -2945.966891 -0.00000483 down 9.850e-06
3600/6 -7.211673 0.468273 3626.588905 16.532796 3346.340715 -0.00000297 down 1.070e-05
3600/7 -7.241396 0.461785 3576.342575 16.479739 -1576.055080 -0.00000886 down 4.860e-06
3600/8 -7.223454 0.465889 3608.128670 16.483053 -4613.111187 -0.00001187 down 6.020e-06
500/1 -7.845402 0.064373 498.546762 16.496022 -3951.973135 0.00000008 up 1.590e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 2 | 5
3400 | 3 | 1 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3313.65 K
Uncertainty = 116.00 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/175013c3-ac3b-49e2-b363-117981a0b100/Si4O8/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 60
Total wall time = 69:19:23
Total seconds = 249563
Total GPU hours = 69.32
====================================
=== PBE correction ===
N rows with PBE energy = 9
MT_LMP = 3313.647573808787
STD_LMP = 116.00239924716027
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.34623850
PBE_energy_eV_per_atom = -7.35898206
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.34947379
PBE_energy_eV_per_atom = -7.36277545
DH_LMP_raw_PBE = -0.00323529 eV/atom
DH_LMP_PBE = 0.00515900 eV/atom
DH_PBE = 0.00460090 eV/atom
Cp_solid_PBE = 1.82242955e-04 eV/atom/K
Cp_liquid_PBE = 3.21414697e-04 eV/atom/K
Cp_avg_PBE = 2.51828826e-04 eV/atom/K
DeltaT_PBE = -33.33 K
DH_raw_PBE = -0.00379340 eV/atom
MT_PBE = 2955.17467124 K
Si4 O8 1.0 4.9926472100000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.9926472100000003 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.9339264199999997 Si O 4 8 direct 0.6986584000000000 0.6986584000000000 0.5000000000000000 Si 0.8013416000000000 0.1986583999999990 0.7500000000000000 Si 0.1986583999999990 0.8013416000000000 0.2500000000000000 Si 0.3013416000000000 0.3013416000000000 -0.0000000000000000 Si 0.8935685900000000 0.7613864500000000 0.3201084900000000 O 0.1064314100000000 0.2386135500000000 0.8201084900000000 O 0.7613864500000000 0.8935685900000000 0.6798915100000000 O 0.2613854500000000 0.6064314100000000 0.0701084900000000 O 0.2386135500000000 0.1064314100000000 0.1798915100000000 O 0.3935685900000000 0.7386135500000001 0.4298915100000000 O 0.6064314100000000 0.2613854500000000 0.9298915100000000 O 0.7386135500000001 0.3935685900000000 0.5701084900000000 O
No output files have been received yet.