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:
-7.6892798600000001 -4.9999999999999998E-008 -8.8788167500000004
-7.6892799399999996 -8.9999999999999999E-008 8.8788188899999980
3.2099999997087034E-006 10.874281720000001 -1.0700000006025334E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.746 11.746 10.874 90.000 90.000 98.213
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-6.5025602755827736E-002 -6.5025587083158809E-002 -8.3716637196665145E-010
1.3653905499447702E-008 2.4736153675730317E-008 9.1960096836630700E-002
-5.6313803564563281E-002 5.6313802978669204E-002 2.0714490831235003E-010
In SUPER-cell, number of atoms: 24 24 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.1261844200000004 7.2495211200000007 -8.8788178200000001
-10.252375340000000 -7.2495212400000000 2.1399999994287100E-006
-5.1261844999999999 7.2495210800000009 8.8788178200000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.557 12.557 12.557 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.2512805714664278E-002 -6.5025594500910083E-002 -3.2512790041995351E-002
4.5980052474706060E-002 -4.5980029223285757E-002 4.5980063556954220E-002
-5.6313803314517297E-002 -3.9651949448672871E-010 5.6313803228715160E-002
In SUPER-cell, number of atoms: 32 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 12 with 64 atoms
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/projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps
['Np', 'Te']
elements: ['Np', 'Te']
counts: [32, 32]
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 = -1761.085537
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 = 7900.772820
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -6227.177809
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 498.594827
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 11413.316520
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -1121.108116
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 9400.839660
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -1407.329590
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7265.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7232.1631296902169
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5709.389390
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -727.562500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/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
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6961.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6974.7081088663444
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -2943.363938
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/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
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6704.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6704.8228651121190
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 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
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -4279.488970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -3004.086306
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -4379.104780
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1685.481736
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -198.622730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -959.824231
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 1
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
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2011.99 K
Uncertainty = 4125.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2011.9878431834081 4123.9510756456129
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
=== 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: 1 MD duplicate(s) at 2200.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 841.654838
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 1
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 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2504.90 K
Uncertainty = 4846.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2504.9038298500200 4849.0351271939162
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 1 0 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: 1 MD duplicate(s) at 2400.0000000000000 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
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 848.925882
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1692.485210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1308.255481
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 5611.916700
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -2327.679878
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 4
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 | 2 | 2 | 4
2400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2156.93 K
Uncertainty = 6298.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2156.9288222517025 6310.8101943341053
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 2 2 4
2400 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 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 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
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -1992.492230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -2176.744967
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -6088.323367
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -2222.055188
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 2 | 2 | 4
2400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2193.31 K
Uncertainty = 157.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2192.9738387235457 157.26369258550409
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 2 2 4
2400 0 4 4
current fit
1 2192.9738387235457 157.26369258550409
possibilities:
current fit
1 2192.5167497006678 156.98115092389821
possibilities:
500.00000000000000 2 0 2
1 2191.6148166720864 155.20908192039957
1000.0000000000000 2 0 2
1 2191.0735545234766 152.10745258712379
1000.0000000000000 2 0 2
1 2190.6910017990936 152.55429597005028
1500.0000000000000 2 0 2
1 2185.7333026505030 137.82626667039648
1500.0000000000000 2 0 2
1 2186.4230257162671 138.38615432344676
1750.0000000000000 2 0 2
1 2184.8212614755244 130.19995571542893
1750.0000000000000 2 0 2
1 2184.1191455266749 128.86840693791049
1875.0000000000000 8 0 8
1 2179.1580099021658 95.588378733369282
1875.0000000000000 7 1 8
1 2117.9161332540398 803.36900505339815
2000.0000000000000 6 2 8
1 2199.2740066329588 177.09578646414172
2000.0000000000000 6 2 8
1 2200.2649873792211 179.03992451840759
2200.0000000000000 4 4 8
1 2202.5048319781386 139.41675087703737
2200.0000000000000 3 5 8
1 2141.2059523819821 78.962326806403851
2400.0000000000000 0 8 8
1 2137.0037691452640 67.035569844621335
750.00000000000000 4 0 4
1 2190.3475821127117 151.55990569444128
1250.0000000000000 4 0 4
1 2181.8579754428042 129.05148906620028
1625.0000000000000 4 0 4
1 2174.8437454868663 106.58167641040890
1812.5000000000000 4 0 4
1 2176.3551026028736 97.781799421204298
1937.5000000000000 3 1 4
1 2228.6007562763630 272.95989389053415
2100.0000000000000 2 2 4
1 2170.0977357539741 133.28269556891539
2300.0000000000000 1 3 4
1 2165.5885640889965 87.186234529954632
=== 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 1750.0000000000000 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
1750, 1750, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -770.661116
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/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
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2183.68 K
Uncertainty = 129.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2184.3833620523096 129.69451530364748
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 3 1 4
2200 2 2 4
2400 0 4 4
current fit
1 2184.3833620523096 129.69451530364748
possibilities:
current fit
1 2184.3987326299762 129.87593841220880
possibilities:
500.00000000000000 2 0 2
1 2183.8905313328646 129.91750279969006
1000.0000000000000 2 0 2
1 2183.1887797207987 127.66839653739031
1000.0000000000000 2 0 2
1 2183.7372901619315 129.42012802140951
1500.0000000000000 2 0 2
1 2180.5363142305182 120.78663195764712
1500.0000000000000 2 0 2
1 2180.2957551691361 120.45634108913272
1750.0000000000000 4 0 4
1 2176.8690046119664 107.09634583237411
1750.0000000000000 4 0 4
1 2176.9426834004535 106.79567682009460
1875.0000000000000 8 0 8
1 2177.9893953204732 91.545747345796983
1875.0000000000000 7 1 8
1 2261.0373339073058 359.85795299822496
2000.0000000000000 6 2 8
1 2186.4377142927065 143.01465644727782
2000.0000000000000 6 2 8
1 2185.9348731345558 141.47853255284977
2200.0000000000000 4 4 8
1 2193.9025961855241 113.06409708077817
2200.0000000000000 3 5 8
1 2141.4018844904085 73.738070413756944
2400.0000000000000 0 8 8
1 2138.2770870741674 65.703914355891285
750.00000000000000 4 0 4
1 2183.1412265888976 127.55981070853616
1250.0000000000000 4 0 4
1 2178.5003284252321 116.01063678236046
1625.0000000000000 4 0 4
1 2174.6776622825391 102.97782018761751
1812.5000000000000 4 0 4
1 2175.3358950416182 94.241285127068210
1937.5000000000000 3 1 4
1 2197.1964370560863 191.30971896046833
2100.0000000000000 2 2 4
1 2162.4190116634472 110.23768209143213
2300.0000000000000 1 3 4
1 2165.7355390736843 82.117837536530587
=== 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 2400.0000000000000 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
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2155.701720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 851.325206
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2177.636052
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1846.239772
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/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
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2137.97 K
Uncertainty = 66.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2137.9857611219736 65.854400877550930
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 0 2
1875 4 0 4
2000 3 1 4
2200 2 2 4
2400 0 8 8
current fit
1 2137.9857611219736 65.854400877550930
possibilities:
current fit
1 2138.1030317032510 66.105433846844974
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 -8.457494 0.128000 998.049547 31.065686 1194.128695 -0.00000025 down 1.810e-07
1500/1 -8.369720 0.193977 1512.486470 31.493054 1955.575611 -0.00000137 down 1.170e-07
1750/1 -8.312787 0.223369 1741.661610 32.048447 1159.509393 -0.00000235 down 4.040e-09
1750/2 -8.318197 0.224977 1754.203055 31.935361 2915.727427 -0.00000279 down 8.570e-07
1875/1 -8.278698 0.241286 1881.370250 32.218576 2923.366307 -0.00000214 down 6.460e-07
1875/2 -8.282987 0.242512 1890.930055 32.204776 3484.088260 -0.00000153 down 4.660e-07
1875/3 -8.282978 0.240108 1872.180335 32.365132 -1138.915709 -0.00000617 down 1.100e-06
1875/4 -8.252031 0.242580 1891.458235 32.356017 2684.223014 0.00000090 up 6.940e-07
2000/1 -8.136193 0.248437 1937.128215 33.178036 1148.881764 0.00001476 up 8.720e-06
2000/2 -8.257498 0.254553 1984.817755 32.602422 3167.494308 -0.00000210 down 2.100e-08
2000/3 -8.252780 0.254999 1988.294120 32.656432 1149.759981 -0.00000237 down 5.160e-07
2000/4 -8.173788 0.258503 2015.612985 33.079374 2326.131617 0.00000796 up 1.220e-06
2200/1 -8.124777 0.279665 2180.618370 33.313404 2994.224138 0.00001154 up 1.830e-06
2200/2 -8.188215 0.281569 2195.463325 33.439701 -1066.085146 0.00000025 up 6.340e-08
2200/3 -8.017388 0.286190 2231.491940 33.937140 5084.964694 0.00001867 up 4.250e-05
2200/4 -8.006920 0.276085 2152.702710 33.926329 2754.594330 0.00002590 up 2.490e-05
2400/1 -7.954067 0.307839 2400.294860 34.744400 4329.282927 0.00000268 up 8.430e-05
2400/2 -7.966134 0.302766 2360.744430 35.120088 2143.334834 -0.00000048 down 4.640e-05
2400/3 -7.959243 0.310134 2418.195260 34.885476 3525.873215 0.00001239 up 5.410e-05
2400/4 -7.954581 0.307798 2399.978905 35.072509 4117.668275 0.00000887 up 5.100e-05
2400/5 -7.958807 0.309152 2410.532990 34.933259 2608.060772 0.00001444 up 3.870e-05
2400/6 -7.974300 0.310399 2420.263290 34.862189 2038.348089 0.00002054 up 4.770e-05
2400/7 -7.959483 0.306870 2392.741100 34.865948 3416.189422 0.00001744 up 4.720e-05
2400/8 -7.957023 0.302707 2360.282190 35.360698 651.937518 0.00000361 up 4.670e-05
500/1 -8.531903 0.064682 504.342682 30.609138 -518.245374 0.00000034 up 4.360e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/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
1750 | 2 | 0 | 2
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 2 | 2 | 4
2400 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2138.06 K
Uncertainty = 65.49 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/cost_table.out
Collected 57 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 57
Total wall time = 4:18:14
Total seconds = 15494
Total GPU hours = 4.30
====================================
Np1 Te1 1.0 3.8446399400000000 0.0000000300000000 2.2197039200000002 1.2815477099999999 3.6247605800000002 2.2197039200000002 -0.0000000200000000 -0.0000000100000000 4.4394089100000000 Np Te 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Np 0.5000000000000000 0.5000000000000000 0.5000000000000000 Te
No output files have been received yet.