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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.797829260000000
-6.2341274700000007 8.8163902800000002 0.0000000000000000
8.3121739800000007 5.8775935199999996 -2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.798 10.798 10.180 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-1.5152625779434516E-008 -5.3469106537282457E-002 8.0203659805923699E-002
-1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002
-9.2611206930678938E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 36 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 33638.829100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11749.342970
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 11138.292090
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -1283.271540
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 35555.041700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -9700.952819
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 10275.802060
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -473.499100
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 27842.068030
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -9839.666460
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 14112.090280
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -2342.815268
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 43898.328510
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 20234.039500
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -15253.803160
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 8378.719130
Step reduced to 0.0025
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = -4457.336724
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/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 = 6618.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.7017071497330
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 46672.283700
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 33156.761000
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 16024.240000
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = -4850.829890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10801.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10803.268132735879
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 37902.631400
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 21930.843300
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 8147.206930
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = -3201.371468
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10864.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10848.032853577608
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 2754.046220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -5780.139770
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 9122.732030
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 3234.517756
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -333.591908
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -3814.882100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -8824.404600
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -2885.807940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = 12570.818100
New scale = 1.0750000000000004
==============================
Iteration 2
Current scale = 1.0750000000000004
Pressure = -10376.646770
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = -11783.012010
New scale = 1.0650000000000006
==============================
Iteration 4
Current scale = 1.0650000000000006
Pressure = -13867.632260
New scale = 1.0600000000000007
==============================
Iteration 5
Current scale = 1.0600000000000007
Pressure = 6825.884630
Step reduced to 0.0025
New scale = 1.0625000000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/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
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2102.70 K
Uncertainty = 320.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2104.6542453851634 323.71536184176716
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -34352.579850
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -20267.739620
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -4098.438830
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -20456.714890
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -19184.245650
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -2672.342790
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2082.85 K
Uncertainty = 165.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2082.9691895387391 166.22623481314008
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -10894.497921
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 274.511177
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -18500.781874
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -15355.583680
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -5380.417980
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = 3513.089900
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 1 | 0 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2144.14 K
Uncertainty = 612.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2144.1403542778003 612.76478666140565
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 1 0 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -10753.109690
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 9882.674597
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -702.493918
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 11747.956630
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -12032.281700
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -6708.070110
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 13414.603199
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -305.501853
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 1093.349336
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -10887.089190
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = 4236.393876
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = -1083.110871
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = 3395.006620
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2247.40 K
Uncertainty = 689.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2247.4044714330398 681.17418174616193
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2247.4044714330398 681.17418174616193
possibilities:
current fit
0 2247.4044714330398 681.17418174616193
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 8 MD duplicate(s) at 2200.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2200, 2200, 8
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1400 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = 11310.943250
New scale = 1.052500000000001
==============================
Iteration 2
Current scale = 1.052500000000001
Pressure = 118.883630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1500 ...
Using scale from current temperature folder: 1.052500000000001
==============================
Iteration 1
Current scale = 1.052500000000001
Pressure = 15790.515150
New scale = 1.062500000000001
==============================
Iteration 2
Current scale = 1.062500000000001
Pressure = -8151.021700
Step reduced to 0.005
New scale = 1.0575000000000012
==============================
Iteration 3
Current scale = 1.0575000000000012
Pressure = -1157.491070
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 1 | 5
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2324.62 K
Uncertainty = 287.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2323.6906515432165 284.18842746453447
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 1 5
2400 0 4 4
2800 0 1 1
current fit
1 2323.6906515432165 284.18842746453447
possibilities:
current fit
1 2324.3933924935018 288.83956809391731
possibilities:
500.00000000000000 2 0 2
1 2323.1883034801563 285.31547700970498
1000.0000000000000 2 0 2
1 2316.8496537822157 267.44650290737309
1000.0000000000000 2 0 2
1 2316.7607035586771 266.66643724945476
1500.0000000000000 2 0 2
1 2303.2758592863588 231.05584866528230
1500.0000000000000 2 0 2
1 2303.2020464909156 229.35606511634268
1750.0000000000000 2 0 2
1 2298.0331923435851 214.05022421737797
1750.0000000000000 2 0 2
1 2296.1575047514998 211.04680915619446
1875.0000000000000 8 0 8
1 2270.3947962907309 133.25272826074848
1875.0000000000000 7 1 8
1 2190.7797624930968 7337.6339205381519
2000.0000000000000 6 2 8
1 2200.6268090774638 583.66821802108211
2000.0000000000000 7 1 8
1 2282.4466652987535 136.88879186459542
2200.0000000000000 8 2 10
1 2258.5711768102956 656.44676900312618
2200.0000000000000 4 6 10
1 2145.9320537301005 70.280583611167685
2400.0000000000000 0 8 8
1 2201.8820241134572 67.969429447742087
2400.0000000000000 3 5 8
1 2331.9536758763079 7883.2478713433475
2800.0000000000000 0 2 2
1 2258.4809311130898 128.43395393713826
750.00000000000000 4 0 4
1 2316.4190677188344 266.52722489466026
1250.0000000000000 4 0 4
1 2291.6134422212081 199.46038050820735
1625.0000000000000 4 0 4
1 2273.9572611740273 154.52403976824127
1812.5000000000000 4 0 4
1 2270.4300244437886 137.79994218866568
1937.5000000000000 3 1 4
1 2192.4092018356637 6263.4620724505394
2100.0000000000000 3 1 4
1 2335.3604029298658 296.27492384580751
2300.0000000000000 1 3 4
1 2229.2438648327443 94.220165456644835
2600.0000000000000 0 4 4
1 2220.7141382428367 76.008922385257293
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 2 MD duplicate(s) at 2800.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 2
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 62.975560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 1 | 5
2400 | 0 | 4 | 4
2800 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2259.01 K
Uncertainty = 128.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2258.3966327428811 128.57059739655077
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 1 5
2400 0 4 4
2800 0 2 2
current fit
1 2258.3966327428811 128.57059739655077
possibilities:
current fit
1 2258.8058667204095 130.04380541669926
possibilities:
500.00000000000000 2 0 2
1 2258.9463791093499 129.03244393604319
1000.0000000000000 2 0 2
1 2259.0469096694819 129.02818159484264
1000.0000000000000 2 0 2
1 2258.8506351103388 128.92386568512569
1500.0000000000000 2 0 2
1 2257.1832880866032 124.65021536849390
1500.0000000000000 2 0 2
1 2256.8734423271794 124.84358910352105
1750.0000000000000 2 0 2
1 2256.1880495211249 120.59433331252957
1750.0000000000000 2 0 2
1 2256.5437341123716 120.97132014188254
1875.0000000000000 8 0 8
1 2253.1751489023395 100.24999568199362
1875.0000000000000 7 1 8
1 2335.2678433163060 351.15627045584063
2000.0000000000000 6 2 8
1 2262.0251166323383 161.01304908184952
2000.0000000000000 7 1 8
1 2262.4457607422255 98.944108872301854
2200.0000000000000 8 2 10
1 2315.0236807556189 152.56512900792174
2200.0000000000000 4 6 10
1 2144.2433634959852 66.662228143426162
2400.0000000000000 0 8 8
1 2200.5660109301512 66.111707110280705
2400.0000000000000 3 5 8
1 2317.8994093484080 6703.4584845800691
2800.0000000000000 0 4 4
1 2235.8470288943909 89.507208138138850
750.00000000000000 4 0 4
1 2258.9018676086630 128.35894618127074
1250.0000000000000 4 0 4
1 2255.7292022890188 121.47204930907004
1625.0000000000000 4 0 4
1 2251.4918341552202 109.73077579069209
1812.5000000000000 4 0 4
1 2251.6752356104766 102.99492732337099
1937.5000000000000 3 1 4
1 2282.7184463401018 216.43022693942530
2100.0000000000000 3 1 4
1 2263.6688925046960 128.93853712479196
2300.0000000000000 1 3 4
1 2221.6842453406693 80.453761727860382
2600.0000000000000 0 4 4
1 2219.0195819851051 73.688046204317445
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -823.456490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 9150.139240
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -7202.801670
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = -3975.164970
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 1 | 5
2400 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2235.21 K
Uncertainty = 89.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2235.2768501200426 89.348028489578553
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 4 1 5
2400 0 4 4
2800 0 4 4
current fit
1 2235.2768501200426 89.348028489578553
possibilities:
current fit
1 2235.8292664749806 90.028368805267490
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 -9.320882 0.127240 988.947264 12.175697 -949.143934 0.00000021 up 1.020e-07
1500/1 -9.252692 0.194126 1508.808010 12.341657 4699.264255 -0.00000131 down 4.360e-09
1750/1 -9.216131 0.229552 1784.152935 12.487070 3083.399680 -0.00000441 down 9.470e-09
1875/1 -9.177674 0.242530 1885.023910 12.505890 11685.521980 -0.00000268 down 4.170e-08
1875/2 -9.188304 0.240209 1866.979125 12.511848 11334.015320 -0.00000131 down 1.260e-08
1875/3 -9.184416 0.241055 1873.557185 12.478755 13434.878934 -0.00000148 down 1.210e-07
1875/4 -9.185926 0.239251 1859.536195 12.477439 14702.859507 -0.00000605 down 2.130e-07
2000/1 -9.151542 0.255231 1983.738185 12.557450 14820.816010 -0.00000680 down 3.340e-07
2000/2 -9.161412 0.265098 2060.423890 12.582415 12190.962405 -0.00001058 down 2.010e-08
2000/3 -9.107787 0.261804 2034.820515 13.026678 -8659.715027 -0.00000402 down 3.510e-06
2000/4 -9.156247 0.256207 1991.325570 12.529897 15668.024060 -0.00000610 down 1.860e-07
2200/1 -9.118280 0.286020 2223.035615 12.776954 3063.121820 -0.00001184 down 9.250e-08
2200/2 -9.105567 0.282837 2198.301295 12.766567 12184.924235 -0.00000765 down 3.480e-07
2200/3 -9.123587 0.282299 2194.118100 12.704214 13225.592810 -0.00000625 down 5.830e-07
2200/4 -9.113306 0.284550 2211.613655 12.774331 10116.143976 -0.00000764 down 6.300e-07
2200/5 -8.989042 0.283776 2205.596455 14.321253 9700.176105 0.00000397 up 6.700e-06
2400/1 -8.928729 0.305623 2375.397380 15.290013 2874.899720 0.00000179 up 3.050e-05
2400/2 -8.922363 0.305470 2374.212445 15.027075 11547.907845 0.00000589 up 1.740e-05
2400/3 -8.935059 0.308042 2394.203370 14.537891 17550.437135 0.00000714 up 2.990e-05
2400/4 -8.924091 0.303117 2355.923405 14.871970 10389.672203 0.00000520 up 3.710e-05
2800/1 -8.829481 0.356450 2770.443660 15.526068 13790.349622 0.00000489 up 5.660e-05
2800/2 -8.842425 0.353312 2746.054255 15.439275 16288.113056 0.00000251 up 3.340e-05
2800/3 -8.850933 0.363929 2828.572095 15.384176 17862.800690 0.00000404 up 4.040e-05
2800/4 -8.831689 0.361314 2808.247260 15.776446 6017.887050 0.00000463 up 3.700e-05
500/1 -9.390153 0.064481 501.163508 11.961395 -1430.392349 0.00000010 up 8.560e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 4 | 1 | 5
2400 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2235.09 K
Uncertainty = 89.50 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a430ec41-ba44-4706-9d4b-228dc33c7c1b/ZrO2/Dir_lammps/cost_table.out
Collected 92 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 92
Total wall time = 62:26:27
Total seconds = 224787
Total GPU hours = 62.44
====================================
=== PBE correction ===
N rows with PBE energy = 13
MT_LMP = 2235.0945462253644
STD_LMP = 89.5029377526088
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.13795403
PBE_energy_eV_per_atom = -9.23194429
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.96820818
PBE_energy_eV_per_atom = -9.05174687
DH_LMP_raw_PBE = 0.16974586 eV/atom
DH_LMP_PBE = 0.12707886 eV/atom
DH_PBE = 0.13753043 eV/atom
Cp_solid_PBE = 1.53163574e-04 eV/atom/K
Cp_liquid_PBE = 3.46206233e-04 eV/atom/K
Cp_avg_PBE = 2.29745362e-04 eV/atom/K
DeltaT_PBE = 185.71 K
DH_raw_PBE = 0.18019742 eV/atom
MT_PBE = 2418.91933871 K
Zr1 O2 1.0 3.1170647400000000 0.0000000000000000 1.7996376999999999 1.0390222499999999 2.9387967599999998 1.7996376999999999 -0.0000000000000000 -0.0000000000000000 3.5992764199999998 Zr O 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.