Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.384254 ± 0.0117 eV/atom
37.0749 ± 1.13 kJ/mol of atoms
|
0.000130264 ± 4.12e-06
eV/(atom K)
12.5685 ± 0.398 J/(mol of atoms K)
|
| PBE |
0.37242 ± 0.011 eV/atom
35.9331 ± 1.06 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
12.5685 ± 0.398 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.384254 ± 0.0117 eV/atom
37.0749 ± 1.13 kJ/mol of atoms
|
0.000130264 ± 4.12e-06
eV/(atom K)
12.5685 ± 0.398 J/(mol of atoms K)
|
| R2SCAN |
0.400562 ± 0.0125 eV/atom
38.6484 ± 1.21 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
12.5685 ± 0.398 J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 18.3325 ± 0.0619 | 19.2718 ± 0.0559 | 0.939234 ± 0.0795 |
=======================================================================================================
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:
9.7162103362900005 9.7162103362910006 0.0000000000000000
4.8581051681460004 -4.8581051681459995 11.335578725672001
9.7162103362910006 -9.7162103362910006 -3.2387367787630001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.741 13.255 14.117 72.043 90.000 90.000
In UNIT-cell, number of atoms: 24 24 total: 48
Inverse Matrix is:
5.1460392755442577E-002 1.2865098188858989E-002 4.5027843661012423E-002
5.1460392755442577E-002 -1.2865098188857666E-002 -4.5027843661007788E-002
-2.9048970666587998E-018 7.7190589133165857E-002 -3.8595294566586898E-002
In SUPER-cell, number of atoms: 72 72 total: 144
POSCAR_STRCT atoms = 144
Accepted radius = 11 with 144 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [72, 72]
solid atom IDs: 1:144
liquid atom IDs: 145:288
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -8779.01309
Pressure trial 2: scale=0.995
Pressure = 16325.21424
Pressure trial 3: scale=0.9974999999999999
Pressure = 3639.717296
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.9974999999999999
Pressure = 20673.3968
Pressure trial 2: scale=1.0074999999999998
Pressure = -33905.8797
Pressure trial 3: scale=1.0025
Pressure = -7231.06005
Pressure trial 4: scale=0.9974999999999999
Pressure = 20673.3949
Pressure trial 5: scale=0.9999999999999999
Pressure = 6538.77849
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=0.9999999999999999
Pressure = 30963.8186
Pressure trial 2: scale=1.0099999999999998
Pressure = -22982.0599
Pressure trial 3: scale=1.005
Pressure = 4114.741614
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.005
Pressure = 66294.7878
Pressure trial 2: scale=1.015
Pressure = 13035.059554
Pressure trial 3: scale=1.025
Pressure = -32890.2132
Pressure trial 4: scale=1.02
Pressure = -9954.8916
Pressure trial 5: scale=1.0150000000000001
Pressure = 12954.407427
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6607.9938387382563
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = 54519.7541
Pressure trial 2: scale=1.0250000000000001
Pressure = 7291.93799
Pressure trial 3: scale=1.0350000000000001
Pressure = -34041.2449
Pressure trial 4: scale=1.0300000000000002
Pressure = -12653.19314
Pressure trial 5: scale=1.0250000000000004
Pressure = 6129.43945
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9710.9168357385188
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 36945.07624
Pressure trial 2: scale=1.0350000000000004
Pressure = -1759.236068
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14263.405290980327
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 25422.5352
Pressure trial 2: scale=1.0350000000000004
Pressure = -15909.9513
Pressure trial 3: scale=1.0300000000000005
Pressure = 4688.00133
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14374.897950743709
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0250000000000004
Pressure = 18368.65752
Pressure trial 2: scale=1.0350000000000004
Pressure = -28380.05447
Pressure trial 3: scale=1.0300000000000005
Pressure = -6960.524256
Pressure trial 4: scale=1.0250000000000006
Pressure = 14536.15302
Pressure trial 5: scale=1.0275000000000005
Pressure = 3089.578294
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0275000000000005
Pressure = -678.57616
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0275000000000005
Pressure = -2735.972795
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0300000000000005
Pressure = 5683.49604
Pressure trial 2: scale=1.0400000000000005
Pressure = -30120.26878
Pressure trial 3: scale=1.0350000000000006
Pressure = -14321.38274
Pressure trial 4: scale=1.0300000000000007
Pressure = 4554.82478
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0300000000000007
Pressure = 5900.54345
Pressure trial 2: scale=1.0400000000000007
Pressure = -26640.89062
Pressure trial 3: scale=1.0350000000000008
Pressure = -9762.30866
Pressure trial 4: scale=1.030000000000001
Pressure = 5487.472052
Pressure trial 5: scale=1.0325000000000009
Pressure = -1224.29469
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0325000000000009
Pressure = 1048.17776
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 3200/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3135.6836835526337 292.77961954262531
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0.5 3.5 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0350000000000004
Pressure = -5159.001054
Pressure trial 2: scale=1.0300000000000005
Pressure = 19124.53564
Pressure trial 3: scale=1.0325000000000004
Pressure = 6780.19707
Pressure trial 4: scale=1.0350000000000004
Pressure = -2169.590587
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 3600/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3071.7774221345999 13415.251605044108
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0.5 3.5 4
3600 0.5 1.5 2
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0350000000000004
Pressure = 72.02013
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0350000000000004
Pressure = 1581.82059
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0350000000000004
Pressure = 2910.557463
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3074.6156795536099 206.36789738881211
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0.5 3.5 4
3600 0.5 3.5 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0350000000000004
Pressure = 11272.2523
Pressure trial 2: scale=1.0450000000000004
Pressure = -18412.43
Pressure trial 3: scale=1.0400000000000005
Pressure = -7989.17517
Pressure trial 4: scale=1.0350000000000006
Pressure = 11153.38617
Pressure trial 5: scale=1.0375000000000005
Pressure = 2289.76696
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0375000000000005
Pressure = 7940.554949
Pressure trial 2: scale=1.0475000000000005
Pressure = -22680.440857
Pressure trial 3: scale=1.0425000000000006
Pressure = -7727.638427
Pressure trial 4: scale=1.0375000000000008
Pressure = 5915.18297
Pressure trial 5: scale=1.0400000000000007
Pressure = -5185.74186
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0400000000000007
Pressure = -1564.77497
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 20 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 10, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3064.6979614715378 158.51375940497871
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0.5 3.5 4
3600 0.5 3.5 4
4000 0 4 current fit
1 3064.6979614715378 158.51375940497871
possibilities:
current fit
1 3064.7788198987687 159.56776868976561
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3065.1873522045303 158.83837622739205
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3064.8101581581100 159.41880133875682
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3064.9303059929453 158.53694376447677
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3065.7449003188990 157.00722954725785
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3065.5680207799701 156.94523582800088
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3068.8787844623916 151.89833463955250
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3069.0519633706795 151.72389359398829
2800.0000000000000 8.0000000000000000 0.0000000000000000 8
1 3125.9572701986995 108.84048234895781
2800.0000000000000 4.0000000000000000 4.0000000000000000 8
1 2655.6063531448267 316.25927417621386
3200.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3009.2124728308208 142.83212425235297
3200.0000000000000 4.0000000000000000 4.0000000000000000 8
1 3214.4433337824630 134.55212464106316
3600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3063.0411539444626 166.67501407057520
3600.0000000000000 0.50000000000000000 7.5000000000000000 8
1 3055.4815915493600 135.60342967088724
4000.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3065.9146324787948 141.43179237305480
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3065.2446639018067 158.06770521708671
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3066.0294678906280 157.15243688589598
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3069.6982682407238 148.87209314981547
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3088.1687485510515 129.24828006979871
3000.0000000000000 2.0000000000000000 2.0000000000000000 4
1 3031.8348946778560 137.80442743313617
3400.0000000000000 1.0000000000000000 3.0000000000000000 4
1 3072.5530814836939 166.52095150240669
3800.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3063.0685605725998 139.07707442917925
=== Find next job to run ===
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 8
Adaptive temp step = 100
2800 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/5, step_param=1400
Pressure trial 1: scale=1.0275000000000005
Pressure = -3462.28139
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/6, step_param=1500
Pressure trial 1: scale=1.0275000000000005
Pressure = -5932.62767
Pressure trial 2: scale=1.0225000000000006
Pressure = 10881.075705
Pressure trial 3: scale=1.0250000000000006
Pressure = 9308.229023
Pressure trial 4: scale=1.0275000000000005
Pressure = -2338.546373
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/7, step_param=1600
Pressure trial 1: scale=1.0275000000000005
Pressure = 2958.34338
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/8, step_param=1700
Pressure trial 1: scale=1.0275000000000005
Pressure = -4243.508965
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3126.2433047099848 108.57107077071838
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3200 0.5 3.5 4
3600 0.5 3.5 4
4000 0 4 4
current fit
1 3126.2433047099848 108.57107077071838
possibilities:
current fit
1 3125.9223920822410 108.40611582778254
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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -11.353823 0.128202 995.271612 17.319450 -2305.985530 0.00000025 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -11.285507 0.190571 1479.454660 17.495905 -2856.936290 0.00000116 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -11.216191 0.256295 1989.693420 17.552453 12121.243059 -0.00000368 down 0.00000000e+00 solid solid solid 5.65447611e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.951672 0.364697 2831.247620 18.472652 -12808.413995 -0.00002851 down 1.28869192e-07 P1 (1) solid solid solid 9.06311072e-09 2.48675273e-07 Both original halves agree 11100 RESOLVED
2800/2 -11.030010 0.364364 2828.661650 18.089843 5736.296455 -0.00003231 down 0.00000000e+00 P1 (1) solid solid solid 4.41011851e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED
2800/3 -10.975096 0.364491 2829.650690 18.336835 -4724.641064 -0.00002798 down 8.51394378e-07 P1 (1) solid solid solid 0.00000000e+00 1.61363672e-06 Both original halves agree 11300 RESOLVED
2800/4 -11.004730 0.370730 2878.087385 18.142566 7520.635350 -0.00002220 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
2800/5 -11.019988 0.367154 2850.327215 18.182313 -1140.131889 -0.00003220 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED
2800/6 -10.936573 0.364491 2829.647215 18.546265 -17879.756775 -0.00002501 down 2.91539261e-07 P1 (1) solid solid solid 5.28659832e-07 5.44186902e-08 Both original halves agree 11600 RESOLVED
2800/7 -10.933048 0.365792 2839.746415 18.566307 -16814.053255 -0.00002925 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED
2800/8 -10.989755 0.362814 2816.632050 18.160958 10965.366821 -0.00002477 down 1.21998543e-06 P1 (1) solid solid solid 4.84258720e-08 1.63936316e-06 Both original halves agree 11800 RESOLVED
3200/1 -10.577034 0.415478 3225.479175 19.546100 -5560.348671 0.00001948 up 5.43982084e-05 P1 (1) liquid liquid liquid 4.33008371e-05 6.54955797e-05 Both original halves agree 11100 RESOLVED
3200/2 -10.577321 0.410264 3184.996005 19.491657 -2082.871792 0.00002017 up 3.91636362e-05 P1 (1) liquid liquid liquid 3.32584226e-05 4.50688498e-05 Both original halves agree 11200 RESOLVED
3200/3 -10.568480 0.413530 3210.352535 19.658293 -14350.252120 0.00000718 up 7.30342283e-05 P1 (1) liquid liquid liquid 7.65571935e-05 6.58379464e-05 Both original halves agree 11300 RESOLVED
3200/4 -10.573014 0.409334 3177.776715 19.437000 4616.703162 0.00000010 up 3.40393032e-05 P1 (1) unresolved unresolved unresolved 4.06595517e-05 2.74190546e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000
3600/1 -10.483992 0.463292 3596.674040 20.032778 -17252.436195 0.00001029 up 7.39521005e-05 P1 (1) liquid liquid liquid 7.78400665e-05 6.89934574e-05 Both original halves agree 11100 RESOLVED
3600/2 -10.497068 0.463819 3600.765915 19.781154 -2334.157405 0.00000005 up 6.94386711e-05 P1 (1) unresolved liquid unresolved 7.75618957e-05 6.13154466e-05 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
3600/3 -10.514026 0.465216 3611.609390 19.659469 5154.605186 0.00000059 up 8.34239157e-05 P1 (1) liquid liquid liquid 6.83736924e-05 8.36457069e-05 Both original halves agree 21300 RESOLVED
3600/4 -10.492335 0.461890 3585.788975 19.958020 -12868.099130 0.00001012 up 8.95656719e-05 P1 (1) liquid liquid liquid 7.42179857e-05 9.60653194e-05 Both original halves agree 11400 RESOLVED
4000/1 -10.397372 0.517753 4019.467265 20.470524 -21572.416855 0.00001481 up 1.05304863e-04 P1 (1) liquid liquid liquid 1.11441625e-04 9.91681011e-05 Both original halves agree 11100 RESOLVED
4000/2 -10.402816 0.515829 4004.531975 20.355004 -15482.082570 0.00001537 up 9.49213617e-05 P1 (1) liquid liquid liquid 1.07945034e-04 7.87426864e-05 Both original halves agree 11200 RESOLVED
4000/3 -10.404641 0.508832 3950.208060 20.314686 -13579.182395 0.00001163 up 9.06142178e-05 P1 (1) liquid liquid liquid 9.47023304e-05 8.13339953e-05 Both original halves agree 11300 RESOLVED
4000/4 -10.457583 0.521472 4048.339050 19.875082 7875.676065 -0.00000079 down 8.45015537e-05 P1 (1) liquid liquid liquid 8.33301803e-05 8.56729272e-05 Both original halves agree 21400 RESOLVED
500/1 -11.412615 0.064181 498.255601 17.138187 1691.266151 0.00000010 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps/cost_table.out
Collected 92 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 92
Total wall time = 3:51:11
Total seconds = 13871
Total GPU hours = 3.85
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [72, 72]
solid atom IDs: 1:144
liquid atom IDs: 145:288
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3126.2368125616731 109.09044317630320
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3200 0.5 3.5 4
3600 0.5 3.5 4
4000 0 4 4
current fit
1 3126.2368125616731 109.09044317630320
possibilities:
current fit
1 3125.5891096079640 108.33281960295254
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3125.9585637774362 108.96158151227883
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.4920841538747 109.46842792934183
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3125.6109468338764 108.96929287412854
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3125.7521328670746 108.48070809207009
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.1406268984788 108.44435221926751
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.4218291170782 108.42938831257182
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.0082598256045 108.91846168721904
2800.0000000000000 16.000000000000000 0.0000000000000000 16
1 3154.1285130307942 93.840725445224791
2800.0000000000000 9.0000000000000000 7.0000000000000000 16
1 2798.5036112000876 206.57505693335816
3200.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3075.1107000490333 84.440166833936914
3200.0000000000000 4.0000000000000000 4.0000000000000000 8
1 3237.8503261504529 103.24560249029419
3600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3138.1416583758992 108.81651277562918
3600.0000000000000 0.50000000000000000 7.5000000000000000 8
1 3110.1139806361271 95.595698619573142
4000.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3120.2847540169855 102.93289811835476
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3126.0090376024395 108.91003143904653
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3125.3470082642734 108.40791320130583
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3126.8179683026647 108.95147943351571
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3127.5930489704283 106.40985324482214
3000.0000000000000 2.0000000000000000 2.0000000000000000 4
1 3081.9553221601809 95.835587756915089
3400.0000000000000 1.0000000000000000 3.0000000000000000 4
1 3146.3468139671950 104.02197288793919
3800.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3116.2504665410383 99.861234749088553
=== Find next job to run ===
next job: 8 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 8
Adaptive temp step = 100
3200 K: 4/8 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/5, step_param=1400
Pressure trial 1: scale=1.0325000000000009
ERROR: trajectory scheduler failed; stopping
Stopped: MD scheduler failed at 3200 K (exit 2).
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [72, 72]
solid atom IDs: 1:144
liquid atom IDs: 145:288
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 25 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3126.1819890782344 108.75564005795395
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3200 0.5 3.5 4
3600 0.5 3.5 4
4000 0 4 4
current fit
1 3126.1819890782344 108.75564005795395
possibilities:
current fit
1 3125.7698063864873 108.47270233797835
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.3453842412496 108.38881990479513
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.4429605016780 108.75825445418862
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.6853286459695 108.66042178481322
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.0931283045370 108.30581131102140
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3125.8404357849950 109.09071591672112
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.3404781144313 108.62561662942569
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3125.8647477328759 108.66660758911821
2800.0000000000000 16.000000000000000 0.0000000000000000 16
1 3153.3428640841576 93.316741367854377
2800.0000000000000 9.0000000000000000 7.0000000000000000 16
1 2797.0256538675571 209.18264071987090
3200.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3075.4795234631783 84.263991773293569
3200.0000000000000 4.0000000000000000 4.0000000000000000 8
1 3237.7725094079888 103.03076881208862
3600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3138.6168073186213 108.79481867269361
3600.0000000000000 0.50000000000000000 7.5000000000000000 8
1 3109.9797915417726 96.022316707300746
4000.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3120.1829979049312 103.33870484521742
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3126.2470480033780 108.57093332344347
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3126.3554903251297 108.98075619523478
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3125.4325054436745 108.32666758610830
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3127.7093861542012 106.32352871910754
3000.0000000000000 2.0000000000000000 2.0000000000000000 4
1 3082.0288765152682 96.004322678920488
3400.0000000000000 1.0000000000000000 3.0000000000000000 4
1 3146.9531768043439 104.19676630392847
3800.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3116.7084290196781 99.890234515550034
=== Find next job to run ===
next job: 8 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 8
Adaptive temp step = 100
ERROR: trajectory scheduler failed; stopping
Stopped: MD scheduler failed at 3200 K (exit 2).
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [72, 72]
solid atom IDs: 1:144
liquid atom IDs: 145:288
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
WrWrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3126.4195790661388 108.73451755739497
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3200 0.5 3.5 4
3600 0.5 3.5 4
4000 0 4 current fit
1 3126.4195790661388 108.73451755739497
possibilities:
current fit
1 3125.9262970730274 109.02555208641323
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.4309868135720 108.83389284858356
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.8514564941161 108.60752068495769
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.3780228495407 108.47660132866083
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.0536337290405 109.16822225890883
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3125.7427544213288 108.75583518149094
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3125.9931115963705 108.42219105965785
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3126.0528719265317 108.45121702544193
2800.0000000000000 16.000000000000000 0.0000000000000000 16
1 3153.4712064398982 93.540210337501222
2800.0000000000000 9.0000000000000000 7.0000000000000000 16
1 2796.5709892554246 208.48055706251733
3200.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3074.7769116851700 84.822409759545181
3200.0000000000000 4.0000000000000000 4.0000000000000000 8
1 3238.3456780422944 103.35445189145202
3600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3138.1923364397139 109.41269778076729
3600.0000000000000 0.50000000000000000 7.5000000000000000 8
1 3110.2019039384236 95.678104585252996
4000.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3120.4270847563303 102.26741953607441
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3125.5694472113341 108.50148112962256
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3125.9579735821294 108.56112583207383
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3126.4895007397758 108.22860936322108
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3127.9735514580198 106.19698880144121
3000.0000000000000 2.0000000000000000 2.0000000000000000 4
1 3081.8296732674708 95.842480536192568
3400.0000000000000 1.0000000000000000 3.0000000000000000 4
1 3146.4609012725432 103.82270775699459
3800.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3117.0007357392215 100.52948828504982
=== Find next job to run ===
next job: 8 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 8
Adaptive temp step = 100
3200 K: 4/8 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/5, step_param=1400
Pressure trial 1: scale=1.0325000000000009
Pressure = -4873.374
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 3200/5 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 25 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 3}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3135.6729354105105 104.58219029836729
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3200 1 4 5
3600 0.5 3.5 4
4000 0 4 4
current fit
1 3135.6729354105105 104.58219029836729
possibilities:
current fit
1 3135.1741640904684 104.21015563671611
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3135.6182749966615 104.57060601335208
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3135.9464119362210 104.24050072026469
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3135.8213820878354 104.17188715596741
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3135.5577147789700 104.42291462224081
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3136.2620514419323 104.30905823541127
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3135.6500790352297 104.22768801948793
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3135.4565983303155 104.03630460321561
2800.0000000000000 16.000000000000000 0.0000000000000000 16
1 3161.1622115899854 88.874792940254267
2800.0000000000000 9.0000000000000000 7.0000000000000000 16
1 2802.3583680047282 224.13785964202756
3200.0000000000000 2.0000000000000000 8.0000000000000000 10
1 3093.5906945932948 81.693869423065792
3200.0000000000000 5.0000000000000000 5.0000000000000000 10
1 3233.3734878431569 96.851199929003045
3600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3145.2491652879376 104.97314932112279
3600.0000000000000 0.50000000000000000 7.5000000000000000 8
1 3120.1740767572023 92.375171876164785
4000.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3130.2622365299308 98.511264937515833
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3135.1570752769335 104.66018316823096
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3136.0450116149932 104.75869749263872
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3135.5224366716648 104.14547962263636
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3137.6550970098751 102.01732869031309
3000.0000000000000 2.0000000000000000 2.0000000000000000 4
1 3092.5689961293247 95.662958115226800
3400.0000000000000 1.0000000000000000 3.0000000000000000 4
1 3150.8321225745885 99.965116080439770
3800.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3127.2114567634590 95.762102657488441
=== Find next job to run ===
next job: 10 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 10
Adaptive temp step = 100
3200 K: 5/10 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/6, step_param=1500
Pressure trial 1: scale=1.0325000000000009
Pressure = -4169.02724
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 3200/6 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 26 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 10, 'unresolved': 4}
Wrote jobs_results.out (weighted counts); 4 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3142.8971681327180 100.39258139407254
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3200 1.5 4.5 6
3600 0.5 3.5 4
4000 0 4 4
current fit
1 3142.8971681327180 100.39258139407254
possibilities:
current fit
1 3143.0887107153499 100.46674916903423
possibilities:
500.00000000000000 2.0000000000000000 0.0000000000000000 2
1 3142.9952438940327 100.52165058150486
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3143.2803619262745 100.62932882432729
1000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3142.6877872449468 100.50483132620350
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3142.6665349102950 100.66481755609631
1500.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3142.8106923130040 100.68521852451401
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3143.0212965237652 100.72554242893270
2000.0000000000000 2.0000000000000000 0.0000000000000000 2
1 3142.6568340252870 100.40263168308479
2800.0000000000000 16.000000000000000 0.0000000000000000 16
1 3166.3460479900514 84.328931053812852
2800.0000000000000 10.000000000000000 6.0000000000000000 16
1 2896.6428486688465 191.10587698245953
3200.0000000000000 3.0000000000000000 9.0000000000000000 12
1 3107.1631444965442 79.130518137000564
3200.0000000000000 6.0000000000000000 6.0000000000000000 12
1 3228.7061407117635 90.657908272489237
3600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3149.3291327496336 100.98353644908525
3600.0000000000000 1.0000000000000000 7.0000000000000000 8
1 3149.2444319404835 101.28374411889233
4000.0000000000000 0.0000000000000000 8.0000000000000000 8
1 3137.7340895210041 94.457167821320596
750.00000000000000 4.0000000000000000 0.0000000000000000 4
1 3143.4241701668166 100.78488389950850
1250.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3142.7078213918026 100.07135527622185
1750.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3142.9550963817524 100.39684807436740
2400.0000000000000 4.0000000000000000 0.0000000000000000 4
1 3145.0449151655521 98.254711362252323
3000.0000000000000 2.0000000000000000 2.0000000000000000 4
1 3100.3543687772126 94.798430358420745
3400.0000000000000 1.0000000000000000 3.0000000000000000 4
1 3154.4537526058884 96.561525296151700
3800.0000000000000 0.0000000000000000 4.0000000000000000 4
1 3135.0403248906605 91.855230689323264
=== Find next job to run ===
next job: 12 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 12
Adaptive temp step = 100
3200 K: 6/12 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/7, step_param=1600
Pressure trial 1: scale=1.0325000000000009
Pressure = -8111.99268
Pressure trial 2: scale=1.027500000000001
Pressure = 14697.00811
Pressure trial 3: scale=1.030000000000001
Pressure = 5098.68712
Pressure trial 4: scale=1.0325000000000009
Pressure = -6342.39668
Pressure trial 5: scale=1.0312500000000009
Pressure = 5938.244925
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 7/12 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/8, step_param=1700
Pressure trial 1: scale=1.0312500000000009
Pressure = 2174.341406
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 8/12 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/9, step_param=1800
Pressure trial 1: scale=1.0312500000000009
Pressure = -2384.767955
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 6/12 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/10, step_param=1900
Pressure trial 1: scale=1.0312500000000009
Pressure = -8202.754742
Pressure trial 2: scale=1.026250000000001
Pressure = 16407.1011
Pressure trial 3: scale=1.028750000000001
Pressure = 16769.483476
Pressure trial 4: scale=1.0312500000000009
Pressure = 1509.902624
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 7/12 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/11, step_param=2000
Pressure trial 1: scale=1.0312500000000009
Pressure = 1125.293023
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 8/12 usable completed; 8 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/12, step_param=2100
Pressure trial 1: scale=1.0312500000000009
Pressure = 55.96735
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 9/12 usable completed; 9 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/13, step_param=2200
Pressure trial 1: scale=1.0312500000000009
Pressure = 4202.50394
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 10/12 usable completed; 10 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/14, step_param=2300
Pressure trial 1: scale=1.0312500000000009
Pressure = -156.595388
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 11/12 usable completed; 11 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/15, step_param=2400
Pressure trial 1: scale=1.0312500000000009
Pressure = 1789.275995
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 12/12 usable completed; 12 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 32 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 19, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3001.3863403645082 69.151152918214919
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3200 0 12 12
3600 0.5 3.5 4
4000 0 4 4
current fit
1 3001.3863403645082 69.151152918214919
possibilities:
current fit
0 3001.3863403645082 69.151152918214919
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 12 MD duplicate(s) at 3600.0000000000000 K
3000, 3000, 4
Adaptive temp step = 100
3000 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/1, step_param=1000
Pressure trial 1: scale=1.0312500000000009
Pressure = -1502.23981
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/2, step_param=1100
Pressure trial 1: scale=1.0312500000000009
Pressure = -2968.916258
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/3, step_param=1200
Pressure trial 1: scale=1.0312500000000009
Pressure = -2388.455957
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/4, step_param=1300
Pressure trial 1: scale=1.0312500000000009
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [72, 72]
solid atom IDs: 1:144
liquid atom IDs: 145:288
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 34 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 22}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2905.4303525138253 50.906251540774555
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 0 3 3
3200 0 12 12
3600 0 3 3
4000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
3000, 3000, 4
Adaptive temp step = 100
3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/4, step_param=1300
Pressure trial 1: scale=1.0312500000000009
Pressure = -2630.808964
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3000, 3000, 4
Adaptive temp step = 100
3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 35 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 23}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2903.0783196122443 50.058805739667946
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 0 4 4
3200 0 12 12
3600 0 3 3
4000 0 4 4
current fit
1 2903.0783196122443 50.058805739667946
possibilities:
current fit
0 2903.0783196122443 50.058805739667946
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2900.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
2900, 2900, 4
Adaptive temp step = 100
2900 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2900/1, step_param=1000
Pressure trial 1: scale=1.0312500000000009
Pressure = -11405.36995
Pressure trial 2: scale=1.026250000000001
Pressure = 9434.7855
Pressure trial 3: scale=1.028750000000001
Pressure = -1014.862092
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2900 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2900/2, step_param=1100
Pressure trial 1: scale=1.028750000000001
Pressure = -2255.93187
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2900 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2900/3, step_param=1200
Pressure trial 1: scale=1.028750000000001
Pressure = -7638.34037
Pressure trial 2: scale=1.023750000000001
Pressure = 13704.0848
Pressure trial 3: scale=1.026250000000001
Pressure = 5192.490263
Pressure trial 4: scale=1.028750000000001
Pressure = -6064.98078
Pressure trial 5: scale=1.027500000000001
Pressure = 226.108871
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2900 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2900/4, step_param=1300
ERROR: sluschilammpspath is missing in ~/.sluschi.rc
ERROR: trajectory scheduler failed; stopping
Stopped: MD scheduler failed at 2900 K (exit 2).
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [72, 72]
solid atom IDs: 1:144
liquid atom IDs: 145:288
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 38 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 23}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2948.6108951608853 25.752202363122709
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
2900 3 0 3
3000 0 4 4
3200 0 12 12
3600 0 3 3
4000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2900.0000000000000 K
next job: 4 MD duplicate(s) at 2900.0000000000000 K
2900, 2900, 4
Adaptive temp step = 100
2900 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2900/4, step_param=1300
Pressure trial 1: scale=1.027500000000001
Pressure = -1761.62578
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2900 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2900, 2900, 4
Adaptive temp step = 100
2900 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 39 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 23}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2949.8152915471987 25.138735013221133
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
2900 4 0 4
3000 0 4 4
3200 0 12 12
3600 0 3 3
4000 0 4 4
current fit
1 2949.8152915471987 25.138735013221133
possibilities:
current fit
0 2949.8152915471987 25.138735013221133
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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -11.353823 0.128202 995.271612 17.319450 -2305.985530 0.00000025 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -11.285507 0.190571 1479.454660 17.495905 -2856.936290 0.00000116 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -11.216191 0.256295 1989.693420 17.552453 12121.243059 -0.00000368 down 0.00000000e+00 solid solid solid 5.65447611e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.951672 0.364697 2831.247620 18.472652 -12808.413995 -0.00002851 down 1.28869192e-07 P1 (1) solid solid solid 9.06311072e-09 2.48675273e-07 Both original halves agree 11100 RESOLVED
2800/2 -11.030010 0.364364 2828.661650 18.089843 5736.296455 -0.00003231 down 0.00000000e+00 P1 (1) solid solid solid 4.41011851e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED
2800/3 -10.975096 0.364491 2829.650690 18.336835 -4724.641064 -0.00002798 down 8.51394378e-07 P1 (1) solid solid solid 0.00000000e+00 1.61363672e-06 Both original halves agree 11300 RESOLVED
2800/4 -11.004730 0.370730 2878.087385 18.142566 7520.635350 -0.00002220 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
2800/5 -11.019988 0.367154 2850.327215 18.182313 -1140.131889 -0.00003220 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11500 RESOLVED
2800/6 -10.936573 0.364491 2829.647215 18.546265 -17879.756775 -0.00002501 down 2.91539261e-07 P1 (1) solid solid solid 5.28659832e-07 5.44186902e-08 Both original halves agree 11600 RESOLVED
2800/7 -10.933048 0.365792 2839.746415 18.566307 -16814.053255 -0.00002925 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11700 RESOLVED
2800/8 -10.989755 0.362814 2816.632050 18.160958 10965.366821 -0.00002477 down 1.21998543e-06 P1 (1) solid solid solid 4.84258720e-08 1.63936316e-06 Both original halves agree 11800 RESOLVED
2900/1 -10.996042 0.379536 2946.450215 18.195879 4730.850025 -0.00002858 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2900/2 -10.939517 0.380824 2956.445010 18.562417 -17702.708460 -0.00003319 down 4.24635310e-07 P1 (1) solid solid solid 6.40985585e-08 5.84495357e-07 Both original halves agree 11200 RESOLVED
2900/3 -10.994144 0.378600 2939.186120 18.179428 7125.227613 -0.00002380 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED
2900/4 -11.025086 0.376614 2923.764745 18.028746 16621.050545 -0.00002206 down 1.36973449e-07 P1 (1) solid solid solid 1.75303861e-08 1.65315742e-07 Both original halves agree 11400 RESOLVED
3000/1 -10.609736 0.386312 2999.052195 19.403853 -3544.220122 0.00000378 up 4.58070548e-05 P1 (1) liquid liquid liquid 4.59548186e-05 4.17418245e-05 Both original halves agree 31100 RESOLVED
3000/2 -10.644623 0.384673 2986.327210 19.098729 11485.451754 0.00001993 up 2.90039166e-05 P1 (1) liquid liquid liquid 2.97460292e-05 2.82618039e-05 Both original halves agree 11200 RESOLVED
3000/3 -10.618286 0.389075 3020.506840 19.247576 5871.267959 0.00000241 up 3.83785960e-05 P1 (1) liquid liquid liquid 4.06106953e-05 3.61464967e-05 Both original halves agree 21300 RESOLVED
3000/4 -10.634452 0.388100 3012.936665 19.221346 4164.456625 0.00001590 up 4.78684615e-05 P1 (1) liquid liquid liquid 4.36292784e-05 4.36421686e-05 Both original halves agree 11400 RESOLVED
3200/1 -10.577034 0.415478 3225.479175 19.546100 -5560.348671 0.00001948 up 5.43982084e-05 P1 (1) liquid liquid liquid 4.33008371e-05 6.54955797e-05 Both original halves agree 11100 RESOLVED
3200/10 -10.590083 0.409603 3179.865925 19.328338 7937.206953 0.00000172 up 5.04495247e-05 P1 (1) liquid liquid liquid 5.70152994e-05 4.38837500e-05 Both original halves agree 22000 RESOLVED
3200/11 -10.567954 0.408598 3172.063425 19.606954 -9406.181635 0.00001735 up 4.73749324e-05 P1 (1) liquid liquid liquid 4.17226345e-05 4.91280257e-05 Both original halves agree 12100 RESOLVED
3200/12 -10.583606 0.407881 3166.500245 19.496719 -5426.855283 0.00001854 up 4.60869151e-05 P1 (1) liquid liquid liquid 4.61146493e-05 4.60591808e-05 Both original halves agree 12200 RESOLVED
3200/13 -10.563962 0.411638 3195.666715 19.626775 -6843.030658 0.00001874 up 4.89968279e-05 P1 (1) liquid liquid liquid 4.08426265e-05 4.60694430e-05 Both original halves agree 12300 RESOLVED
3200/14 -10.557528 0.410096 3183.693440 19.652771 -10652.146909 0.00001566 up 5.24039950e-05 P1 (1) liquid liquid liquid 4.01221002e-05 6.20212887e-05 Both original halves agree 12400 RESOLVED
3200/15 -10.590772 0.414794 3220.163530 19.373599 4775.680654 0.00001960 up 3.72667463e-05 P1 (1) liquid liquid liquid 4.06639729e-05 3.38695197e-05 Both original halves agree 12500 RESOLVED
3200/2 -10.577321 0.410264 3184.996005 19.491657 -2082.871792 0.00002017 up 3.91636362e-05 P1 (1) liquid liquid liquid 3.32584226e-05 4.50688498e-05 Both original halves agree 11200 RESOLVED
3200/3 -10.568480 0.413530 3210.352535 19.658293 -14350.252120 0.00000718 up 7.30342283e-05 P1 (1) liquid liquid liquid 7.65571935e-05 6.58379464e-05 Both original halves agree 11300 RESOLVED
3200/7 -10.560526 0.408312 3169.848960 19.670123 -14653.543025 0.00001333 up 5.45198934e-05 P1 (1) liquid liquid liquid 6.06469095e-05 4.83928772e-05 Both original halves agree 11700 RESOLVED
3200/8 -10.570646 0.411917 3197.830450 19.576258 -6922.779275 0.00001762 up 4.27963457e-05 P1 (1) liquid liquid liquid 4.62598668e-05 3.93328246e-05 Both original halves agree 11800 RESOLVED
3200/9 -10.574931 0.411708 3196.207570 19.481648 153.603204 0.00000194 up 4.67852713e-05 P1 (1) liquid liquid liquid 4.04474432e-05 4.67651619e-05 Both original halves agree 41900 RESOLVED
3600/1 -10.483992 0.463292 3596.674040 20.032778 -17252.436195 0.00001029 up 7.39521005e-05 P1 (1) liquid liquid liquid 7.78400665e-05 6.89934574e-05 Both original halves agree 11100 RESOLVED
3600/3 -10.514026 0.465216 3611.609390 19.659469 5154.605186 0.00000059 up 8.34239157e-05 P1 (1) liquid liquid liquid 6.83736924e-05 8.36457069e-05 Both original halves agree 21300 RESOLVED
3600/4 -10.492335 0.461890 3585.788975 19.958020 -12868.099130 0.00001012 up 8.95656719e-05 P1 (1) liquid liquid liquid 7.42179857e-05 9.60653194e-05 Both original halves agree 11400 RESOLVED
4000/1 -10.397372 0.517753 4019.467265 20.470524 -21572.416855 0.00001481 up 1.05304863e-04 P1 (1) liquid liquid liquid 1.11441625e-04 9.91681011e-05 Both original halves agree 11100 RESOLVED
4000/2 -10.402816 0.515829 4004.531975 20.355004 -15482.082570 0.00001537 up 9.49213617e-05 P1 (1) liquid liquid liquid 1.07945034e-04 7.87426864e-05 Both original halves agree 11200 RESOLVED
4000/3 -10.404641 0.508832 3950.208060 20.314686 -13579.182395 0.00001163 up 9.06142178e-05 P1 (1) liquid liquid liquid 9.47023304e-05 8.13339953e-05 Both original halves agree 11300 RESOLVED
4000/4 -10.457583 0.521472 4048.339050 19.875082 7875.676065 -0.00000079 down 8.45015537e-05 P1 (1) liquid liquid liquid 8.33301803e-05 8.56729272e-05 Both original halves agree 21400 RESOLVED
500/1 -11.412615 0.064181 498.255601 17.138187 1691.266151 0.00000010 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 39 trajectories
Wrote phase_pred.csv: {'solid': 16, 'liquid': 23}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/96c2ce28-00b5-46fb-856d-b23bf6f5c0c4/Mo24Ta24/Dir_lammps/cost_table.out
Collected 132 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 39
Total log files (incl. subruns) = 132
Total wall time = 8:12:41
Total seconds = 29561
Total GPU hours = 8.21
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2949.8152915471987
STD_LMP = 25.138735013221133
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.00013611
PBE_energy_eV_per_atom = -11.06665382
N_solid_PBE = 4
SEM_lammps_solid_PBE = 1.09629100e-02 eV/atom
SEM_PBE_solid = 1.00693196e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.61588203
PBE_energy_eV_per_atom = -10.69423356
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 4.12607844e-03 eV/atom
SEM_PBE_liquid = 4.34131010e-03 eV/atom
DH_LMP_raw_PBE = 0.38425408 eV/atom
DH_LMP_PBE = 0.38425408 eV/atom
DH_PBE = 0.37242026 eV/atom
STD_DH_LMP_PBE = 1.17136638e-02 eV/atom
STD_DH_PBE = 1.09653167e-02 eV/atom
COV_DH_PBE_LMP = 1.27529408e-04 (eV/atom)^2
DH_raw_PBE = 0.37242026 eV/atom
MT_PBE = 2858.97026401 K
STD_PBE = 26.58883935 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2949.8152915471987
STD_LMP = 25.138735013221133
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -11.00013611
R2SCAN_energy_eV_per_atom = -37.00067634
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 1.09629100e-02 eV/atom
SEM_R2SCAN_solid = 1.15382339e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.61588203
R2SCAN_energy_eV_per_atom = -36.60011425
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 4.12607844e-03 eV/atom
SEM_R2SCAN_liquid = 4.87889094e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.38425408 eV/atom
DH_LMP_R2SCAN = 0.38425408 eV/atom
DH_R2SCAN = 0.40056209 eV/atom
STD_DH_LMP_R2SCAN = 1.17136638e-02 eV/atom
STD_DH_R2SCAN = 1.25273468e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.45146177e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.40056209 eV/atom
MT_R2SCAN = 3075.00753431 K
STD_R2SCAN = 29.80951286 K
=== DFT corrections end ===
MoTa BCC ATAT SQS xTa=0.5 1.0 4.858105168145 1.619368389382 -4.858105168145 4.858105168145 8.096841946909 4.858105168145 9.716210336291 -3.238736778764 6.477473557527 Mo Ta 24 24 Direct 0.000000000000 0.000000000000 0.000000000000 0.312500000000 0.562500000000 0.062500000000 0.291666666667 0.791666666667 0.125000000000 0.229166666667 0.479166666667 0.312500000000 0.208333333333 0.708333333333 0.375000000000 0.187500000000 0.937500000000 0.437500000000 0.104166666667 0.854166666667 0.687500000000 0.041666666667 0.541666666667 0.875000000000 0.666666666667 0.666666666667 0.000000000000 0.645833333333 0.895833333333 0.062500000000 0.520833333333 0.270833333333 0.437500000000 0.479166666667 0.729166666667 0.562500000000 0.437500000000 0.187500000000 0.687500000000 0.416666666667 0.416666666667 0.750000000000 0.395833333333 0.645833333333 0.812500000000 0.375000000000 0.875000000000 0.875000000000 0.979166666667 0.229166666667 0.062500000000 0.916666666667 0.916666666667 0.250000000000 0.854166666667 0.604166666667 0.437500000000 0.833333333333 0.833333333333 0.500000000000 0.812500000000 0.062500000000 0.562500000000 0.770833333333 0.520833333333 0.687500000000 0.750000000000 0.750000000000 0.750000000000 0.687500000000 0.437500000000 0.937500000000 0.333333333333 0.333333333333 0.000000000000 0.270833333333 0.020833333333 0.187500000000 0.250000000000 0.250000000000 0.250000000000 0.166666666667 0.166666666667 0.500000000000 0.145833333333 0.395833333333 0.562500000000 0.125000000000 0.625000000000 0.625000000000 0.083333333333 0.083333333333 0.750000000000 0.062500000000 0.312500000000 0.812500000000 0.020833333333 0.770833333333 0.937500000000 0.625000000000 0.125000000000 0.125000000000 0.604166666667 0.354166666667 0.187500000000 0.583333333333 0.583333333333 0.250000000000 0.562500000000 0.812500000000 0.312500000000 0.541666666667 0.041666666667 0.375000000000 0.500000000000 0.500000000000 0.500000000000 0.458333333333 0.958333333333 0.625000000000 0.354166666667 0.104166666667 0.937500000000 0.958333333333 0.458333333333 0.125000000000 0.937500000000 0.687500000000 0.187500000000 0.895833333333 0.145833333333 0.312500000000 0.875000000000 0.375000000000 0.375000000000 0.791666666667 0.291666666667 0.625000000000 0.729166666667 0.979166666667 0.812500000000 0.708333333333 0.208333333333 0.875000000000
No output files have been received yet.