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 -10.908020080000000
0.0000000000000000 10.908020080000000 0.0000000000000000
10.908020080000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.908 10.908 10.908 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.1675665488873945E-002
0.0000000000000000 9.1675665488873945E-002 -0.0000000000000000
-9.1675665488873945E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps
['U', 'O']
elements: ['U', 'O']
counts: [32, 64]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -3077.782714
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 = 41447.062800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3697.677824
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 40054.907300
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -5553.648050
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 12243.918280
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = 5215.332614
New scale = 1.02
==============================
Iteration 5
Current scale = 1.02
Pressure = -3989.584039
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 42301.028730
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 29601.005000
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -1640.112228
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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 = 6608.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.6137417004211
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 35973.388400
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 23549.829400
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 2529.713902
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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 = 10818.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10812.820061575887
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 7068.218254
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -6770.806790
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -1444.981120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10398.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10439.612324278325
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -2879.231020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 8213.200016
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 2366.357170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -20721.662734
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 1263.349880
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 6980.016740
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = -11549.690580
Step reduced to 0.005
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 6887.992540
Step reduced to 0.0025
New scale = 1.0675000000000001
==============================
Iteration 4
Current scale = 1.0675000000000001
Pressure = -5679.360720
Step reduced to 0.00125
New scale = 1.0662500000000001
==============================
Iteration 5
Current scale = 1.0662500000000001
Pressure = -11157.798840
New scale = 1.0650000000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -8858.861330
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 10435.575800
Step reduced to 0.0025
New scale = 1.0625000000000002
==============================
Iteration 3
Current scale = 1.0625000000000002
Pressure = 9848.428600
New scale = 1.0650000000000002
==============================
Iteration 4
Current scale = 1.0650000000000002
Pressure = 1800.200900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 5798.608300
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = -4788.780490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8653.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8683.6727134155990
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 9592.484440
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -23080.041260
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -14980.497870
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 6437.010440
Step reduced to 0.0025
New scale = 1.0425000000000002
==============================
Iteration 5
Current scale = 1.0425000000000002
Pressure = -6443.177567
Step reduced to 0.00125
New scale = 1.0412500000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 12553.686550
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = -7565.415180
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -2091.614771
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -3426.255479
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2502.81 K
Uncertainty = 179.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2501.6204598448612 178.03890298287570
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2501.6204598448612 178.03890298287570
possibilities:
current fit
0 2501.6204598448612 178.03890298287570
possibilities:
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 12642.013660
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -22440.229330
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 6409.930160
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = -1032.915820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -14516.945130
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = 20608.248200
Step reduced to 0.0025
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -2666.562268
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 14337.602280
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 1283.618900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -2589.356280
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 3563.174800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 12510.243360
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -16842.427917
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -2352.348300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -2891.005840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 2273.178410
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/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
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2639.53 K
Uncertainty = 325.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2640.3713843318997 328.38596490827990
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 2 2 4
2800 0 4 4
current fit
1 2640.3713843318997 328.38596490827990
possibilities:
current fit
1 2637.8197990055323 321.94314765192632
possibilities:
500.00000000000000 2 0 2
1 2639.6802520505084 327.63913961582102
1000.0000000000000 2 0 2
1 2629.7502712163155 300.33971259980478
1000.0000000000000 2 0 2
1 2631.8796170234409 304.77758614794436
1500.0000000000000 2 0 2
1 2612.5839638916987 255.56683133437241
1500.0000000000000 2 0 2
1 2614.1049700726726 257.34512274939431
2000.0000000000000 8 0 8
1 2571.0927188291480 136.09406837780344
2000.0000000000000 7 1 8
1 2515.3186677129197 7690.5384444037090
2400.0000000000000 12 4 16
1 2652.1658935319151 313.18549299945607
2400.0000000000000 12 4 16
1 2651.4246114266757 313.26205967864013
2600.0000000000000 4 4 8
1 2646.9562478563857 297.62329484463675
2600.0000000000000 3 5 8
1 2531.8247636307447 105.31811698427936
2800.0000000000000 0 8 8
1 2516.5455824554665 73.963275183359386
750.00000000000000 4 0 4
1 2628.0925797245764 297.02212997187632
1250.0000000000000 4 0 4
1 2600.7318938954268 222.61209752794085
1750.0000000000000 4 0 4
1 2577.3911453630717 159.20244201897023
2200.0000000000000 3 1 4
1 2508.9619106603609 6289.7545262276053
2500.0000000000000 2 2 4
1 2598.4264828009391 237.11761109303333
2700.0000000000000 1 3 4
1 2552.8055799044846 115.29721501051947
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 584.691920
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2613.26 K
Uncertainty = 256.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2611.8723129567452 254.04139439071420
500 1 0 1
1000 1 0 1
1500 2 0 2
2000 4 0 4
2400 6 2 8
2600 2 2 4
2800 0 4 4
current fit
1 2611.8723129567452 254.04139439071420
possibilities:
current fit
1 2613.6999570306725 255.84782678906521
possibilities:
500.00000000000000 2 0 2
1 2613.6354526993114 257.95042963676514
1000.0000000000000 2 0 2
1 2610.0435245602935 247.72760450618216
1000.0000000000000 2 0 2
1 2609.1004441585692 247.82148602791975
1500.0000000000000 4 0 4
1 2593.2159914615986 202.66268540284548
1500.0000000000000 4 0 4
1 2593.7738269559964 204.07198276124123
2000.0000000000000 8 0 8
1 2570.0560400555833 133.41749510605263
2000.0000000000000 7 1 8
1 2501.1783832861338 7327.6209283315293
2400.0000000000000 12 4 16
1 2630.8010369693434 260.16531852277103
2400.0000000000000 12 4 16
1 2630.7704686652605 260.30255375938685
2600.0000000000000 4 4 8
1 2621.9072150104207 232.26656172207947
2600.0000000000000 3 5 8
1 2530.6283209723933 101.67335849077031
2800.0000000000000 0 8 8
1 2516.7366833378201 73.050544569162597
750.00000000000000 4 0 4
1 2609.3933362721727 247.13473891659876
1250.0000000000000 4 0 4
1 2593.6052596937725 203.65750965162619
1750.0000000000000 4 0 4
1 2575.8165458215240 154.63628050526694
2200.0000000000000 3 1 4
1 2516.9601667699890 5431.8886815056330
2500.0000000000000 2 2 4
1 2583.4451933129581 197.30125509059346
2700.0000000000000 1 3 4
1 2551.3442371215037 110.37871521136465
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
2600, 2600, 4
Adaptive temp step = 100
2600
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -14053.177609
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = 339.359070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -10878.627332
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -1975.959880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = 1239.825540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = 9784.970100
New scale = 1.0750000000000004
==============================
Iteration 2
Current scale = 1.0750000000000004
Pressure = 652.397760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 2 | 2 | 4
2800 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2516.49 K
Uncertainty = 73.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2516.9050349308104 73.391859457152108
500 1 0 1
1000 1 0 1
1500 2 0 2
2000 4 0 4
2400 6 2 8
2600 2 2 4
2800 0 8 8
current fit
1 2516.9050349308104 73.391859457152108
possibilities:
current fit
1 2516.3342761418535 73.238191151272332
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 -10.215928 0.129035 1003.482980 13.821721 -11034.930165 0.00000123 up 4.220e-08
1500/1 -10.144141 0.193754 1506.792755 13.968348 8109.324275 -0.00000227 down 6.210e-08
1500/2 -10.145180 0.193661 1506.073205 13.930741 10946.541400 -0.00000342 down 1.880e-08
2000/1 -10.046212 0.260013 2022.079330 14.321652 13827.761300 -0.00001123 down 2.610e-08
2000/2 -10.030215 0.261644 2034.761010 14.525110 3350.128927 -0.00001909 down 2.790e-09
2000/3 -10.047703 0.258370 2009.299790 14.290929 17709.343300 -0.00001674 down 2.880e-08
2000/4 -9.836071 0.260937 2029.262120 16.210367 -17526.445255 0.00000191 up 1.120e-06
2400/1 -9.856697 0.305537 2376.109950 15.343187 2289.749243 0.00000141 up 2.920e-07
2400/2 -9.814658 0.309804 2409.299985 15.830675 -10143.921084 -0.00000083 down 5.580e-08
2400/3 -9.719084 0.306718 2385.297320 16.814951 5585.302813 0.00000662 up 1.280e-05
2400/4 -9.838624 0.307390 2390.519775 15.656643 -12278.923481 -0.00000570 down 8.040e-07
2400/5 -9.843807 0.308352 2398.001920 15.547090 -8462.236676 -0.00000625 down 2.500e-07
2400/6 -9.801918 0.311030 2418.827730 15.834923 -4415.947765 -0.00000036 down 8.320e-06
2400/7 -9.873840 0.311844 2425.164160 15.350102 -681.603749 -0.00001344 down 7.040e-08
2400/8 -9.808497 0.311221 2420.314505 15.816941 -12474.902046 -0.00000465 down 6.200e-08
2600/1 -9.729622 0.330723 2571.976800 16.261350 -3231.417350 0.00000105 up 2.050e-06
2600/2 -9.780270 0.337731 2626.476460 15.911949 -5596.828730 -0.00000229 down 2.440e-07
2600/3 -9.640890 0.335748 2611.055610 17.507921 10186.648285 0.00000675 up 6.400e-05
2600/4 -9.636414 0.338385 2631.569365 17.804874 6489.728379 0.00000272 up 5.620e-05
2800/1 -9.622534 0.357043 2776.665215 16.698867 25820.942587 0.00001614 up 3.830e-05
2800/2 -9.605287 0.359640 2796.861765 17.699183 9549.256499 0.00000484 up 6.160e-05
2800/3 -9.591067 0.358596 2788.741105 17.884688 11403.779252 0.00000402 up 6.360e-05
2800/4 -9.600105 0.359146 2793.024020 17.920226 12053.946332 0.00000497 up 6.490e-05
2800/5 -9.592186 0.358809 2790.401205 17.846457 6825.555105 0.00000802 up 4.060e-05
2800/6 -9.605855 0.363327 2825.537295 17.613295 12744.503540 0.00000388 up 5.650e-05
2800/7 -9.606605 0.365419 2841.807575 17.521479 12863.819590 0.00000740 up 5.430e-05
2800/8 -9.587685 0.357431 2779.682480 18.039940 10690.789814 0.00000588 up 5.190e-05
500/1 -10.270309 0.064879 504.551072 13.490939 1491.219682 -0.00000005 down 7.170e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 2 | 0 | 2
2000 | 4 | 0 | 4
2400 | 6 | 2 | 8
2600 | 2 | 2 | 4
2800 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2516.88 K
Uncertainty = 73.77 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1958cd2f-eca4-40b2-b992-bec3d5d6637d/UO2/Dir_lammps/cost_table.out
Collected 94 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 94
Total wall time = 19:32:04
Total seconds = 70324
Total GPU hours = 19.53
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2516.875844431092
STD_LMP = 73.77116279733826
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.82552116
PBE_energy_eV_per_atom = -9.83920243
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.69460495
PBE_energy_eV_per_atom = -9.71124117
DH_LMP_raw_PBE = 0.13091621 eV/atom
DH_LMP_PBE = 0.11436453 eV/atom
DH_PBE = 0.11140959 eV/atom
Cp_solid_PBE = 2.41087113e-04 eV/atom/K
Cp_liquid_PBE = 4.20980143e-04 eV/atom/K
Cp_avg_PBE = 3.31033628e-04 eV/atom/K
DeltaT_PBE = 50.00 K
DH_raw_PBE = 0.12796127 eV/atom
MT_PBE = 2451.84494487 K
U1 O2 1.0 0.0000000000000000 2.7270050200000000 2.7270050200000000 2.7270050200000000 -0.0000000000000000 2.7270050200000000 2.7270050200000000 2.7270050200000000 0.0000000000000000 U O 1 2 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 U 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
No output files have been received yet.