Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.280481 ± 0.0532 eV/atom
27.0623 ± 5.13 kJ/mol of atoms
|
0.000181867 ± 3.5e-05
eV/(atom K)
17.5475 ± 3.38 J/(mol of atoms K)
|
| PBE |
0.291189 ± 0.0575 eV/atom
28.0954 ± 5.55 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
17.5475 ± 3.38 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.280481 ± 0.0532 eV/atom
27.0623 ± 5.13 kJ/mol of atoms
|
0.000181867 ± 3.5e-05
eV/(atom K)
17.5475 ± 3.38 J/(mol of atoms K)
|
| R2SCAN |
0.301193 ± 0.0602 eV/atom
29.0607 ± 5.81 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
17.5475 ± 3.38 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) |
-31.1751 J/(mol of atoms K)
-0.000323107 eV/(atom K)
|
114.251 J/(mol of atoms K)
0.00118413 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
-31.1751 J/(mol of atoms K)
-0.000323107 eV/(atom K)
|
114.251 J/(mol of atoms K)
0.00118413 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] |
|---|---|---|
| 9.98837 ± 0.124 | 11.2661 ± 0.465 | 1.27772 ± 0.474 |
=======================================================================================================
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:
-8.9742068100000001 0.0000000000000000 6.5250820000000003
4.4871019199999997 -7.7718909599999995 6.5250820000000003
4.4871048900000003 7.7718909599999995 6.5250820000000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.096 11.096 11.096 88.926 88.926 88.926
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.4286973855315755E-002 3.7143486927657877E-002 3.7143486927657877E-002
1.4194249091560590E-008 -6.4334414588605865E-002 6.4334400394356769E-002
5.1084926340133847E-002 5.1084926340133854E-002 5.1084926340133854E-002
In SUPER-cell, number of atoms: 54 108 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/e1940af4-5382-42ce-954d-c448c2cfa626/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 22613.7491
Pressure trial 2: scale=1.01
Pressure = -24052.8996
Pressure trial 3: scale=1.0050000000000001
Pressure = -2004.251812
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=1.0050000000000001
Pressure = 69861.778
Pressure trial 2: scale=1.0150000000000001
Pressure = -8713.8968
Pressure trial 3: scale=1.0100000000000002
Pressure = 17309.1624
Pressure trial 4: scale=1.0125000000000002
Pressure = 10608.06348
Pressure trial 5: scale=1.0150000000000001
Pressure = -4845.460467
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=1.0150000000000001
Pressure = 128916.467
Pressure trial 2: scale=1.0250000000000001
Pressure = 88773.8387
Pressure trial 3: scale=1.0350000000000001
Pressure = 46219.08549
Pressure trial 4: scale=1.0450000000000002
Pressure = 20276.8466
Pressure trial 5: scale=1.0550000000000002
Pressure = 2474.198815
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: 1500/1 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 2, '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: 1499.9811260000001 5024.2610821631242
500 1 0 1
1000 1 0 1
1500 0.5 0.5 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = 109344.0786
Pressure trial 2: scale=1.0250000000000001
Pressure = 76173.2989
Pressure trial 3: scale=1.0350000000000001
Pressure = 26617.1787
Pressure trial 4: scale=1.0450000000000002
Pressure = 15704.2923
Pressure trial 5: scale=1.0550000000000002
Pressure = -13012.404473
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 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': 3, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1493.5807339999999 4820.0407389603633
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0.5 0.5 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/1, step_param=1000
Pressure trial 1: scale=1.0550000000000002
Pressure = -24837.08768
Pressure trial 2: scale=1.0500000000000003
Pressure = 18417.8554
Pressure trial 3: scale=1.0525000000000002
Pressure = -2145.41296
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 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': 4, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1494.2585720000004 4654.6554736470152
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0.5 0.5 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/2, step_param=1100
Pressure trial 1: scale=1.0525000000000002
Pressure = 994.78382
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/3, step_param=1200
Pressure trial 1: scale=1.0525000000000002
Pressure = 1065.948847
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0525000000000002
Pressure = -1263.434703
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1500, 1500, 4
Adaptive temp step = 100
1500 K: 1/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/2, step_param=1100
Pressure trial 1: scale=1.0550000000000002
Pressure = 8283.393797
Pressure trial 2: scale=1.0650000000000002
Pressure = -13216.09019
Pressure trial 3: scale=1.0600000000000003
Pressure = -8207.69512
Pressure trial 4: scale=1.0550000000000004
Pressure = -4687.825237
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: 1500/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 9 trajectories
Wrote phase_pred.csv: {'solid': 7, '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: 1497.0998789999999 4290.2719007569231
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 1 1 2
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1700.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500 K: 2/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/3, step_param=1200
Pressure trial 1: scale=1.0550000000000004
Pressure = 6534.46264
Pressure trial 2: scale=1.0650000000000004
Pressure = -15590.17675
Pressure trial 3: scale=1.0600000000000005
Pressure = -117.47683
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/4, step_param=1300
Pressure trial 1: scale=1.0600000000000005
Pressure = -250.89713
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: 1500/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 8, '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: 1506.2597320000000 4239.1819918217006
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2.5 1.5 4
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1700.0000000000000 K
1700, 1700, 1
Adaptive temp step = 100
1700 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/1, step_param=1000
Pressure trial 1: scale=1.0600000000000005
Pressure = 8119.29338
Pressure trial 2: scale=1.0700000000000005
Pressure = -7759.93381
Pressure trial 3: scale=1.0650000000000006
Pressure = -3687.130163
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1508.9595419583998 4897.9707156888862
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2.5 1.5 4
1700 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1700.0000000000000 K
next job: 4 MD duplicate(s) at 1700.0000000000000 K
1700, 1700, 4
Adaptive temp step = 100
1700 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/2, step_param=1100
Pressure trial 1: scale=1.0650000000000006
Pressure = -404.713657
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/3, step_param=1200
Pressure trial 1: scale=1.0650000000000006
Pressure = -1224.300224
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/4, step_param=1300
Pressure trial 1: scale=1.0650000000000006
Pressure = -3275.30107
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1700, 1700, 4
Adaptive temp step = 100
1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 3, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1530.1976206399006 61.825208416813581
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2.5 1.5 4
1700 0 4 4
current fit
1 1530.1976206399006 61.825208416813581
possibilities:
current fit
0 1530.1976206399006 61.825208416813581
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 -5.574366 0.128075 993.899651 9.036367 -2813.862895 -0.00000229 down 7.13665705e-08 P1 (1) solid solid solid 0.00000000e+00 1.68889180e-07 Both original halves agree 11100 RESOLVED
1250/1 -5.418052 0.160436 1245.030510 9.796915 10700.730545 -0.00000370 down 4.09076375e-07 P1 (1) solid solid solid 0.00000000e+00 1.05477339e-06 Both original halves agree 11100 RESOLVED
1375/1 -5.405154 0.178067 1381.849155 9.952823 -384.206452 -0.00000191 down 5.03602920e-07 P1 (1) solid solid solid 0.00000000e+00 1.03910089e-06 Both original halves agree 21100 RESOLVED
1375/2 -5.416341 0.175427 1361.362130 9.820192 -189.283613 -0.00000080 down 1.16788878e-06 P1 (1) solid solid solid 0.00000000e+00 2.46183341e-06 Both original halves agree 31200 RESOLVED
1375/3 -5.376622 0.177093 1374.296525 10.081188 2315.446505 -0.00000095 down 1.38755471e-06 P1 (1) solid solid solid 2.59233631e-08 2.74918606e-06 Both original halves agree 31300 RESOLVED
1375/4 -5.421680 0.177145 1374.699835 9.887708 3367.534784 -0.00000065 down 9.56668129e-07 P1 (1) solid solid solid 0.00000000e+00 1.89189042e-06 Both original halves agree 71400 RESOLVED
1500/1 -5.395214 0.192334 1492.567860 9.954216 1406.322727 -0.00000094 down 2.70453339e-06 P1 (1) unresolved solid unresolved 0.00000000e+00 5.54174708e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000
1500/2 -5.391666 0.193350 1500.450985 9.895181 2752.075537 -0.00000109 down 3.05001408e-06 P1 (1) unresolved solid unresolved 1.52500458e-06 4.57502358e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000
1500/3 -5.439608 0.194332 1508.073645 9.721864 4572.910208 -0.00000133 down 1.05594877e-06 P1 (1) solid solid solid 0.00000000e+00 2.15803664e-06 Both original halves agree 81300 RESOLVED
1500/4 -5.337173 0.193542 1501.944450 10.313844 -1533.464076 0.00000007 up 9.36564506e-06 P1 (1) unresolved solid liquid 2.20150379e-06 1.65297863e-05 Left and right phases disagree 81400 CONTINUE +10000
1700/1 -5.154505 0.219149 1700.661340 11.529717 7650.801640 0.00000729 up 4.99219630e-05 P1 (1) liquid liquid liquid 4.44880900e-05 5.53558359e-05 Both original halves agree 21100 RESOLVED
1700/2 -5.223476 0.217974 1691.538160 10.874899 3780.748625 0.00000339 up 2.20384221e-05 P1 (1) liquid liquid liquid 1.49678611e-05 2.91089830e-05 Both original halves agree 21200 RESOLVED
1700/3 -5.176076 0.215749 1674.276430 11.251118 12338.043910 0.00000375 up 2.70703098e-05 P1 (1) liquid liquid liquid 2.63208264e-05 2.78197933e-05 Both original halves agree 31300 RESOLVED
1700/4 -5.125081 0.216592 1680.812935 12.058627 -2815.370292 0.00000649 up 4.72993654e-05 P1 (1) liquid liquid liquid 4.81122333e-05 4.64864976e-05 Both original halves agree 31400 RESOLVED
500/1 -5.664955 0.063989 496.574307 8.760295 -872.181750 0.00000013 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 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 3, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 3 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/e1940af4-5382-42ce-954d-c448c2cfa626/AlB2/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 53
Total wall time = 7:23:51
Total seconds = 26631
Total GPU hours = 7.40
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/e1940af4-5382-42ce-954d-c448c2cfa626/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0650000000000006
Pressure = 9878.63797
Pressure trial 2: scale=1.0750000000000006
Pressure = -2049.686446
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1590.2553244613277 59.322397031346668
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 1 0 1
1700 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/4, step_param=1300
Pressure trial 1: scale=1.0600000000000005
Pressure = -5439.164699
Pressure trial 2: scale=1.0550000000000006
Pressure = 9078.08717
Pressure trial 3: scale=1.0575000000000006
Pressure = 2233.449218
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: 1500/4 is unresolved at its block limit. No further MD in this batch before fitting.
Stopped: UpdateJob failed (exit 1).
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/e1940af4-5382-42ce-954d-c448c2cfa626/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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: 2/1 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: 2/1 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 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'unresolved': 1, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1538.7975521697651 56.626512278704965
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 1.5 0.5 2
1700 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/5, step_param=1400
Pressure trial 1: scale=1.0575000000000006
Pressure = 1359.35771
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/6, step_param=1500
Pressure trial 1: scale=1.0575000000000006
Pressure = 10228.6314
Pressure trial 2: scale=1.0675000000000006
Pressure = -20748.94779
Pressure trial 3: scale=1.0625000000000007
Pressure = -6178.91171
Pressure trial 4: scale=1.0575000000000008
Pressure = 8213.93464
Pressure trial 5: scale=1.0600000000000007
Pressure = -964.3258
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: 1500/6 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 9, 'unresolved': 2, 'liquid': 5}
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: 1542.2265251162835 52.815900318375000
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1700 0 4 4
2000 0 1 1
current fit
1 1542.2265251162835 52.815900318375000
possibilities:
current fit
0 1542.2265251162835 52.815900318375000
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 -5.574366 0.128075 993.899651 9.036367 -2813.862895 -0.00000229 down 7.13665705e-08 P1 (1) solid solid solid 0.00000000e+00 1.68889180e-07 Both original halves agree 11100 RESOLVED
1250/1 -5.418052 0.160436 1245.030510 9.796915 10700.730545 -0.00000370 down 4.09076375e-07 P1 (1) solid solid solid 0.00000000e+00 1.05477339e-06 Both original halves agree 11100 RESOLVED
1375/1 -5.405154 0.178067 1381.849155 9.952823 -384.206452 -0.00000191 down 5.03602920e-07 P1 (1) solid solid solid 0.00000000e+00 1.03910089e-06 Both original halves agree 21100 RESOLVED
1375/2 -5.416341 0.175427 1361.362130 9.820192 -189.283613 -0.00000080 down 1.16788878e-06 P1 (1) solid solid solid 0.00000000e+00 2.46183341e-06 Both original halves agree 31200 RESOLVED
1375/3 -5.376622 0.177093 1374.296525 10.081188 2315.446505 -0.00000095 down 1.38755471e-06 P1 (1) solid solid solid 2.59233631e-08 2.74918606e-06 Both original halves agree 31300 RESOLVED
1375/4 -5.421680 0.177145 1374.699835 9.887708 3367.534784 -0.00000065 down 9.56668129e-07 P1 (1) solid solid solid 0.00000000e+00 1.89189042e-06 Both original halves agree 71400 RESOLVED
1500/3 -5.439608 0.194332 1508.073645 9.721864 4572.910208 -0.00000133 down 1.05594877e-06 P1 (1) solid solid solid 0.00000000e+00 2.15803664e-06 Both original halves agree 81300 RESOLVED
1500/4 -5.403824 0.192835 1496.454560 9.934527 -6092.171135 -0.00000129 down 3.09723554e-06 P1 (1) unresolved solid unresolved 2.58173556e-07 5.84013492e-06 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000
1500/5 -5.447055 0.193235 1499.560150 9.656233 6375.751318 -0.00000135 down 8.42773188e-07 P1 (1) solid solid solid 0.00000000e+00 1.71308296e-06 Both original halves agree 81500 RESOLVED
1500/6 -5.402267 0.193909 1504.791110 9.884019 -9277.012238 -0.00000092 down 3.46911337e-06 P1 (1) unresolved solid unresolved 7.45134781e-07 6.19309197e-06 Motion lies between the solid and liquid cutoffs 81600 CONTINUE +10000
1700/1 -5.154505 0.219149 1700.661340 11.529717 7650.801640 0.00000729 up 4.99219630e-05 P1 (1) liquid liquid liquid 4.44880900e-05 5.53558359e-05 Both original halves agree 21100 RESOLVED
1700/2 -5.223476 0.217974 1691.538160 10.874899 3780.748625 0.00000339 up 2.20384221e-05 P1 (1) liquid liquid liquid 1.49678611e-05 2.91089830e-05 Both original halves agree 21200 RESOLVED
1700/3 -5.176076 0.215749 1674.276430 11.251118 12338.043910 0.00000375 up 2.70703098e-05 P1 (1) liquid liquid liquid 2.63208264e-05 2.78197933e-05 Both original halves agree 31300 RESOLVED
1700/4 -5.125081 0.216592 1680.812935 12.058627 -2815.370292 0.00000649 up 4.72993654e-05 P1 (1) liquid liquid liquid 4.81122333e-05 4.64864976e-05 Both original halves agree 31400 RESOLVED
2000/1 -5.091769 0.254677 1976.366350 11.737566 12022.610465 0.00000852 up 9.75126493e-05 P1 (1) liquid liquid liquid 8.09927205e-05 1.14032578e-04 Both original halves agree 11100 RESOLVED
500/1 -5.664955 0.063989 496.574307 8.760295 -872.181750 0.00000013 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 16 trajectories
Wrote phase_pred.csv: {'solid': 9, 'unresolved': 2, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/e1940af4-5382-42ce-954d-c448c2cfa626/AlB2/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 55
Total wall time = 13:02:28
Total seconds = 46948
Total GPU hours = 13.04
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 1542.2265251162835
STD_LMP = 52.815900318375
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.41766795
PBE_energy_eV_per_atom = -5.40854360
N_solid_PBE = 6
SEM_lammps_solid_PBE = 9.73095326e-03 eV/atom
SEM_PBE_solid = 1.23909488e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.24219712
PBE_energy_eV_per_atom = -5.22236452
N_liquid_PBE = 6
SEM_lammps_liquid_PBE = 5.22640270e-02 eV/atom
SEM_PBE_liquid = 5.61965261e-02 eV/atom
DH_LMP_raw_PBE = 0.17547083 eV/atom
DH_LMP_PBE = 0.28048054 eV/atom
DH_PBE = 0.29118878 eV/atom
STD_DH_LMP_PBE = 5.31622043e-02 eV/atom
STD_DH_PBE = 5.75463740e-02 eV/atom
COV_DH_PBE_LMP = 5.50816054e-03 (eV/atom)^2
Cp_solid_PBE = -3.23106790e-04 eV/atom/K
Cp_liquid_PBE = 1.18413156e-03 eV/atom/K
Cp_avg_PBE = -4.84660185e-04 eV/atom/K
DeltaT_PBE = 216.67 K
DH_raw_PBE = 0.18617907 eV/atom
MT_PBE = 1601.10593455 K
STD_PBE = 0.00000000 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1542.2265251162835
STD_LMP = 52.815900318375
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.41766795
R2SCAN_energy_eV_per_atom = -6.81788291
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 9.73095326e-03 eV/atom
SEM_R2SCAN_solid = 1.32255870e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.24219712
R2SCAN_energy_eV_per_atom = -6.62170005
N_liquid_R2SCAN = 6
SEM_lammps_liquid_R2SCAN = 5.22640270e-02 eV/atom
SEM_R2SCAN_liquid = 5.87703896e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.17547083 eV/atom
DH_LMP_R2SCAN = 0.28048054 eV/atom
DH_R2SCAN = 0.30119257 eV/atom
STD_DH_LMP_R2SCAN = 5.31622043e-02 eV/atom
STD_DH_R2SCAN = 6.02401432e-02 eV/atom
COV_DH_R2SCAN_LMP = 5.68985602e-03 (eV/atom)^2
Cp_solid_R2SCAN = -3.23106790e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.18413156e-03 eV/atom/K
Cp_avg_R2SCAN = -4.84660185e-04 eV/atom/K
DeltaT_R2SCAN = 216.67 K
DH_raw_R2SCAN = 0.19618286 eV/atom
MT_R2SCAN = 1656.11194230 K
STD_R2SCAN = 0.00000000 K
=== DFT corrections end ===
Al1 B2 1.0 2.9914022700000000 -0.0000000000000000 0.0000000000000000 -1.4957006399999999 2.5906303199999998 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.2625410000000001 Al B 1 2 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.6666670000000000 0.3333330000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B
No output files have been received yet.