Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.45665 ± 0.0155 eV/atom
44.06 ± 1.5 kJ/mol of atoms
|
0.000150212 ± 5.63e-06
eV/(atom K)
14.4932 ± 0.543 J/(mol of atoms K)
|
| PBE |
0.411562 ± 0.0133 eV/atom
39.7097 ± 1.29 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
14.4932 ± 0.543 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.45665 ± 0.0155 eV/atom
44.06 ± 1.5 kJ/mol of atoms
|
0.000150212 ± 5.63e-06
eV/(atom K)
14.4932 ± 0.543 J/(mol of atoms K)
|
| R2SCAN |
0.445945 ± 0.0142 eV/atom
43.0271 ± 1.37 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
14.4932 ± 0.543 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) |
34.8799 J/(mol of atoms K)
0.000361505 eV/(atom K)
|
6.50859 J/(mol of atoms K)
6.74567e-05 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
34.8799 J/(mol of atoms K)
0.000361505 eV/(atom K)
|
6.50859 J/(mol of atoms K)
6.74567e-05 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] |
|---|---|---|
| 17.0613 ± 0.0523 | 18.3614 ± 0.0682 | 1.30007 ± 0.0752 |
=======================================================================================================
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:
-1.5838089718799999 1.5838089718799999 11.086662803159999
11.086662803159999 1.5838089718799999 1.5838089718799999
-1.5838089718799999 11.086662803159999 -1.5838089718799999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.311 11.311 11.311 91.124 88.877 88.877
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-1.3876687383538307E-002 8.6729296147114429E-002 -1.0407515537653731E-002
1.0407515537653731E-002 1.3876687383538307E-002 8.6729296147114429E-002
8.6729296147114429E-002 1.0407515537653731E-002 -1.3876687383538307E-002
In SUPER-cell, number of atoms: 91 total: 91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/65512ff1-b785-4a21-b637-1dc29ef82928/Mo/Dir_lammps
['Mo']
elements: ['Mo']
counts: [91]
solid atom IDs: 1:91
liquid atom IDs: 92:182
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 = -11346.9031
Pressure trial 2: scale=0.995
Pressure = 18160.34093
Pressure trial 3: scale=0.9974999999999999
Pressure = 3200.056067
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 = 19894.64077
Pressure trial 2: scale=1.0074999999999998
Pressure = -43312.7586
Pressure trial 3: scale=1.0025
Pressure = -12329.44549
Pressure trial 4: scale=0.9974999999999999
Pressure = 19894.63934
Pressure trial 5: scale=0.9999999999999999
Pressure = 3604.096704
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 = 28148.7374
Pressure trial 2: scale=1.0099999999999998
Pressure = -33158.2507
Pressure trial 3: scale=1.005
Pressure = -3594.19446
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 = 56528.2403
Pressure trial 2: scale=1.015
Pressure = -2458.047157
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 6628.3007915515718
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=1.015
Pressure = 53573.3119
Pressure trial 2: scale=1.025
Pressure = 2302.29979
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 9734.1279151558174
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=1.025
Pressure = 38156.8455
Pressure trial 2: scale=1.035
Pressure = 478.92334
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 14284.530196777881
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=1.025
Pressure = 22115.42327
Pressure trial 2: scale=1.035
Pressure = -16729.408213
Pressure trial 3: scale=1.03
Pressure = 4295.47966
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 14352.966005682152
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=1.025
Pressure = -3786.000336
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=1.025
Pressure = -3461.765236
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=1.025
Pressure = 1923.1916
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=1.03
Pressure = -782.23332
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=1.03
Pressure = 11294.08968
Pressure trial 2: scale=1.04
Pressure = -38081.3142
Pressure trial 3: scale=1.0350000000000001
Pressure = -10486.989683
Pressure trial 4: scale=1.0300000000000002
Pressure = 2811.84033
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: 3200/3 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 3, '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: 3187.9680759481753 10131.225090122611
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0.5 2.5 3
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0300000000000002
Pressure = 7993.47307
Pressure trial 2: scale=1.0400000000000003
Pressure = -36323.471
Pressure trial 3: scale=1.0350000000000004
Pressure = -9287.745849
Pressure trial 4: scale=1.0300000000000005
Pressure = 14337.78986
Pressure trial 5: scale=1.0325000000000004
Pressure = 307.733343
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': 3, '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: 3186.2592651790419 10642.943443123560
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 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=1.035
Pressure = -12436.04357
Pressure trial 2: scale=1.03
Pressure = 23984.8516
Pressure trial 3: scale=1.0325
Pressure = 10697.12675
Pressure trial 4: scale=1.035
Pressure = 1025.3176
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.035
Pressure = 10151.68956
Pressure trial 2: scale=1.045
Pressure = -26681.74077
Pressure trial 3: scale=1.04
Pressure = -13112.027612
Pressure trial 4: scale=1.0350000000000001
Pressure = 1131.075237
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0350000000000001
Pressure = 6985.31725
Pressure trial 2: scale=1.0450000000000002
Pressure = -23524.7564
Pressure trial 3: scale=1.0400000000000003
Pressure = -20045.236824
Pressure trial 4: scale=1.0350000000000004
Pressure = 6285.997011
Pressure trial 5: scale=1.0375000000000003
Pressure = -1743.92094
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3115.8466306718074 115.83586830770615
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3115.8466306718074 115.83586830770615
possibilities:
current fit
0 3115.8466306718074 115.83586830770615
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 -10.722883 0.127261 989.969943 16.178126 -1274.284288 0.00000036 up 8.41114661e-09 P-1 (2) solid solid solid 0.00000000e+00 2.91601743e-08 Both original halves agree 11100 RESOLVED
1500/1 -10.646702 0.190510 1481.991730 16.374882 -4294.687154 0.00000166 up 0.00000000e+00 R-3m (166) solid solid solid 0.00000000e+00 1.36971236e-09 Both original halves agree 11100 RESOLVED
2000/1 -10.562480 0.251156 1953.758435 16.523444 3864.255394 -0.00000060 down 6.49558095e-08 P1 (1) solid solid solid 3.79659053e-08 9.19457137e-08 Both original halves agree 11100 RESOLVED
2800/1 -10.391423 0.358971 2792.460375 16.872434 16971.495700 -0.00001378 down 0.00000000e+00 P1 (1) solid solid solid 7.10636603e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -10.325419 0.367932 2862.173685 17.344092 -23465.681050 -0.00003477 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2800/3 -10.397127 0.359289 2794.938645 16.840123 19213.134000 -0.00001372 down 5.26812624e-10 P1 (1) solid solid solid 8.45569171e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED
2800/4 -10.387199 0.366161 2848.398085 16.984112 4052.635059 -0.00002564 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
3200/1 -9.945535 0.404264 3144.805325 18.286629 -4083.816082 0.00001906 up 7.56551836e-05 P1 (1) liquid liquid liquid 7.85185830e-05 7.27917842e-05 Both original halves agree 11100 RESOLVED
3200/2 -9.913073 0.408905 3180.903870 18.566686 -20315.240820 0.00001424 up 7.28047929e-05 P1 (1) liquid liquid liquid 7.35854931e-05 7.20240927e-05 Both original halves agree 11200 RESOLVED
3200/3 -9.944823 0.407843 3172.640705 18.238227 1593.701809 -0.00000007 down 6.24885726e-05 P1 (1) unresolved liquid unresolved 7.49900263e-05 4.99871188e-05 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000
3200/4 -9.942918 0.411470 3200.860360 18.299281 -3390.667303 -0.00000003 down 7.21729794e-05 P1 (1) unresolved liquid unresolved 7.70552864e-05 6.72906723e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000
3600/1 -9.845617 0.465620 3622.096960 18.873146 -20634.151450 0.00001282 up 8.75063524e-05 P1 (1) liquid liquid liquid 1.05655707e-04 6.93569973e-05 Both original halves agree 11100 RESOLVED
3600/2 -9.832431 0.464277 3611.649995 18.875416 -17163.198440 0.00001340 up 1.07950730e-04 P1 (1) liquid liquid liquid 9.89192792e-05 1.16982181e-04 Both original halves agree 11200 RESOLVED
3600/3 -9.834382 0.461881 3593.006840 18.875632 -18607.117745 0.00001393 up 9.09992873e-05 P1 (1) liquid liquid liquid 7.84187855e-05 1.03579789e-04 Both original halves agree 11300 RESOLVED
3600/4 -9.844738 0.462516 3597.947480 18.804213 -15029.613050 0.00000972 up 1.26915348e-04 P1 (1) liquid liquid liquid 1.49976287e-04 1.03854409e-04 Both original halves agree 11400 RESOLVED
500/1 -10.788356 0.063432 493.440694 16.029242 1632.582140 0.00000006 up 0.00000000e+00 Im-3m (229) solid solid solid 6.38989123e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/65512ff1-b785-4a21-b637-1dc29ef82928/Mo/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 62
Total wall time = 2:48:43
Total seconds = 10123
Total GPU hours = 2.81
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/65512ff1-b785-4a21-b637-1dc29ef82928/Mo/Dir_lammps
['Mo']
elements: ['Mo']
counts: [91]
solid atom IDs: 1:91
liquid atom IDs: 92:182
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 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3008.4669804171781 113.06373926731520
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 2 2
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0325000000000004
Pressure = -10103.89913
Pressure trial 2: scale=1.0275000000000005
Pressure = 15986.76346
Pressure trial 3: scale=1.0300000000000005
Pressure = 3708.522877
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=1.0300000000000005
Pressure = 5757.98682
Pressure trial 2: scale=1.0400000000000005
Pressure = -29793.23191
Pressure trial 3: scale=1.0350000000000006
Pressure = -5009.677405
Pressure trial 4: scale=1.0300000000000007
Pressure = 8624.37632
Pressure trial 5: scale=1.0325000000000006
Pressure = -35.444067
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 16 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 8}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2996.4751601690455 105.42925455847923
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 4 4
current fit
1 2996.4751601690455 105.42925455847923
possibilities:
current fit
0 2996.4751601690455 105.42925455847923
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 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=1.0325000000000006
Pressure = -7803.232651
Pressure trial 2: scale=1.0275000000000007
Pressure = 12504.62993
Pressure trial 3: scale=1.0300000000000007
Pressure = 5669.25792
Pressure trial 4: scale=1.0325000000000006
Pressure = -7592.305712
Pressure trial 5: scale=1.0312500000000007
Pressure = -1347.75928
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/2, step_param=1100
Pressure trial 1: scale=1.0312500000000007
Pressure = -16080.66145
Pressure trial 2: scale=1.0262500000000008
Pressure = 1955.183617
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=1.0262500000000008
Pressure = 17951.55913
Pressure trial 2: scale=1.0362500000000008
Pressure = -24448.93772
Pressure trial 3: scale=1.0312500000000009
Pressure = -9238.46911
Pressure trial 4: scale=1.026250000000001
Pressure = 16265.303
Pressure trial 5: scale=1.028750000000001
Pressure = -208.81223
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/4, step_param=1300
Pressure trial 1: scale=1.028750000000001
Pressure = -2643.39595
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
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=1.025
Pressure = 10071.30599
Pressure trial 2: scale=1.035
Pressure = -39670.1904
Pressure trial 3: scale=1.03
Pressure = -20317.78997
Pressure trial 4: scale=1.0250000000000001
Pressure = -821.19229
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=1.0250000000000001
Pressure = -4992.513737
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=1.0250000000000001
Pressure = 1760.864683
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=1.0250000000000001
Pressure = 4242.338426
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': 15, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3040.0406550266721 48.196051468353495
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 3 1 4
3200 0 4 4
3600 0 4 4
current fit
1 3040.0406550266721 48.196051468353495
possibilities:
current fit
0 3040.0406550266721 48.196051468353495
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 -10.722883 0.127261 989.969943 16.178126 -1274.284288 0.00000036 up 8.41114661e-09 P-1 (2) solid solid solid 0.00000000e+00 2.91601743e-08 Both original halves agree 11100 RESOLVED
1500/1 -10.646702 0.190510 1481.991730 16.374882 -4294.687154 0.00000166 up 0.00000000e+00 R-3m (166) solid solid solid 0.00000000e+00 1.36971236e-09 Both original halves agree 11100 RESOLVED
2000/1 -10.562480 0.251156 1953.758435 16.523444 3864.255394 -0.00000060 down 6.49558095e-08 P1 (1) solid solid solid 3.79659053e-08 9.19457137e-08 Both original halves agree 11100 RESOLVED
2800/1 -10.391423 0.358971 2792.460375 16.872434 16971.495700 -0.00001378 down 0.00000000e+00 P1 (1) solid solid solid 7.10636603e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/2 -10.325419 0.367932 2862.173685 17.344092 -23465.681050 -0.00003477 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
2800/3 -10.397127 0.359289 2794.938645 16.840123 19213.134000 -0.00001372 down 5.26812624e-10 P1 (1) solid solid solid 8.45569171e-08 0.00000000e+00 Both original halves agree 11300 RESOLVED
2800/4 -10.387199 0.366161 2848.398085 16.984112 4052.635059 -0.00002564 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED
2800/5 -10.395927 0.361492 2812.075415 16.865890 15775.477715 -0.00001571 down 1.49864351e-08 P1 (1) solid solid solid 2.07740210e-08 9.19884917e-09 Both original halves agree 11500 RESOLVED
2800/6 -10.362028 0.364998 2839.348625 17.118648 -4864.641244 -0.00003168 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11600 RESOLVED
2800/7 -10.403924 0.363407 2826.975305 16.815546 20961.064670 -0.00002369 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 3.31105376e-08 Both original halves agree 11700 RESOLVED
2800/8 -10.399740 0.357567 2781.541415 16.791482 25741.726585 -0.00001742 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11800 RESOLVED
3000/1 -10.323871 0.385412 2998.152080 17.078467 14091.251865 -0.00002447 down 3.88448367e-08 P1 (1) solid solid solid 2.57014821e-08 5.19881914e-08 Both original halves agree 11100 RESOLVED
3000/2 -9.951587 0.383285 2981.605840 18.402240 -21508.052100 0.00001497 up 5.92211313e-05 P1 (1) liquid liquid liquid 5.94163250e-05 5.90259377e-05 Both original halves agree 11200 RESOLVED
3000/3 -10.313715 0.383986 2987.058295 17.132503 8525.670725 -0.00002091 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.82372492e-07 Both original halves agree 11300 RESOLVED
3000/4 -10.327683 0.382186 2973.054795 17.017976 18611.942015 -0.00001196 down 1.51660653e-07 P1 (1) solid solid solid 1.92040485e-07 1.11280822e-07 Both original halves agree 11400 RESOLVED
3200/1 -9.945535 0.404264 3144.805325 18.286629 -4083.816082 0.00001906 up 7.56551836e-05 P1 (1) liquid liquid liquid 7.85185830e-05 7.27917842e-05 Both original halves agree 11100 RESOLVED
3200/2 -9.913073 0.408905 3180.903870 18.566686 -20315.240820 0.00001424 up 7.28047929e-05 P1 (1) liquid liquid liquid 7.35854931e-05 7.20240927e-05 Both original halves agree 11200 RESOLVED
3200/3 -9.917068 0.407434 3169.457850 18.546909 -20039.473325 0.00001150 up 6.25117832e-05 P1 (1) liquid liquid liquid 4.90560971e-05 7.59674694e-05 Both original halves agree 11300 RESOLVED
3200/4 -9.932390 0.413105 3213.573900 18.487629 -18669.636615 0.00000840 up 6.39986565e-05 P1 (1) liquid liquid liquid 8.03619661e-05 4.76353468e-05 Both original halves agree 11400 RESOLVED
3600/1 -9.845617 0.465620 3622.096960 18.873146 -20634.151450 0.00001282 up 8.75063524e-05 P1 (1) liquid liquid liquid 1.05655707e-04 6.93569973e-05 Both original halves agree 11100 RESOLVED
3600/2 -9.832431 0.464277 3611.649995 18.875416 -17163.198440 0.00001340 up 1.07950730e-04 P1 (1) liquid liquid liquid 9.89192792e-05 1.16982181e-04 Both original halves agree 11200 RESOLVED
3600/3 -9.834382 0.461881 3593.006840 18.875632 -18607.117745 0.00001393 up 9.09992873e-05 P1 (1) liquid liquid liquid 7.84187855e-05 1.03579789e-04 Both original halves agree 11300 RESOLVED
3600/4 -9.844738 0.462516 3597.947480 18.804213 -15029.613050 0.00000972 up 1.26915348e-04 P1 (1) liquid liquid liquid 1.49976287e-04 1.03854409e-04 Both original halves agree 11400 RESOLVED
500/1 -10.788356 0.063432 493.440694 16.029242 1632.582140 0.00000006 up 0.00000000e+00 Im-3m (229) solid solid solid 6.38989123e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 24 trajectories
Wrote phase_pred.csv: {'solid': 15, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/65512ff1-b785-4a21-b637-1dc29ef82928/Mo/Dir_lammps/cost_table.out
Collected 89 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 89
Total wall time = 2:58:37
Total seconds = 10717
Total GPU hours = 2.98
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 16
MT_LMP = 3040.040655026672
STD_LMP = 48.196051468353495
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.38097168
PBE_energy_eV_per_atom = -10.52798512
N_solid_PBE = 11
SEM_lammps_solid_PBE = 1.16765305e-02 eV/atom
SEM_PBE_solid = 9.68752367e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.92432176
PBE_energy_eV_per_atom = -10.11642289
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 1.02209854e-02 eV/atom
SEM_PBE_liquid = 9.17578562e-03 eV/atom
DH_LMP_raw_PBE = 0.45664992 eV/atom
DH_LMP_PBE = 0.45664992 eV/atom
DH_PBE = 0.41156223 eV/atom
STD_DH_LMP_PBE = 1.55180510e-02 eV/atom
STD_DH_PBE = 1.33432813e-02 eV/atom
COV_DH_PBE_LMP = 1.95587653e-04 (eV/atom)^2
Cp_solid_PBE = 3.61504579e-04 eV/atom/K
Cp_liquid_PBE = 6.74567308e-05 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 305.45 K
DH_raw_PBE = 0.41156223 eV/atom
MT_PBE = 2739.87986811 K
STD_PBE = 53.11996089 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 3040.040655026672
STD_LMP = 48.196051468353495
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.38097168
R2SCAN_energy_eV_per_atom = -25.63349356
N_solid_R2SCAN = 11
SEM_lammps_solid_R2SCAN = 1.16765305e-02 eV/atom
SEM_R2SCAN_solid = 1.07398390e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.92432176
R2SCAN_energy_eV_per_atom = -25.18754868
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 1.02209854e-02 eV/atom
SEM_R2SCAN_liquid = 9.26280492e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.45664992 eV/atom
DH_LMP_R2SCAN = 0.45664992 eV/atom
DH_R2SCAN = 0.44594489 eV/atom
STD_DH_LMP_R2SCAN = 1.55180510e-02 eV/atom
STD_DH_R2SCAN = 1.41825138e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.09551994e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.61504579e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.74567308e-05 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 305.45 K
DH_raw_R2SCAN = 0.44594489 eV/atom
MT_R2SCAN = 2968.77438645 K
STD_R2SCAN = 56.29226771 K
=== DFT corrections end ===
Mo BCC ATAT SQS xTa=0 1.0 1.583808971880 1.583808971880 1.583808971880 1.583808971880 -1.583808971880 1.583808971880 1.583808971880 1.583808971880 -1.583808971880 Mo 1 Direct 0.000000000000 0.000000000000 0.000000000000
No output files have been received yet.