Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-3.2117699277667000E-003 3.4406575036046000E-003 -9.4236122698401736
-9.4489445985781551 2.0283572101729000E-002 -3.1968652946081999E-003
-2.0435335160196601E-002 9.4372496055953530 -3.4831260729225001E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.424 9.449 9.437 89.753 89.958 89.961
In UNIT-cell, number of atoms: 25 32 total: 57
Inverse Matrix is:
3.5818512229898513E-005 -0.10583242950562087 2.2745360831325870E-004
-3.9088189305127803E-005 -2.2915530618705513E-004 0.10596358307449490
-0.10611644673989248 3.5986303323435709E-005 3.8610870029048715E-005
In SUPER-cell, number of atoms: 25 32 total: 57
POSCAR_STRCT atoms = 57
Accepted radius = 11 with 57 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [25, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -805.634116
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 15400.180950
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27309.648600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7044.802630
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 15400.180410
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 3779.257669
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 20883.570470
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -21727.935470
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -2482.128028
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 17399.223300
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -22707.832700
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -4254.029837
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6631.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.9814021809134
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 26184.238600
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -15361.942690
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 3105.784820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9711.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9744.1375235021005
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
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 36408.973800
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -195.649792
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12742.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12757.741618133838
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 23968.994600
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 381.226492
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17718.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17722.584899054742
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -19628.651170
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -6736.459050
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = 7124.558630
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 656.907940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16682.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16682.122958197910
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 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 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 8835.929297
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -13397.929679
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -2726.853420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -3066.313920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 4007.919108
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2486.603840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4500.387330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 14922.942360
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -2465.824395
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.29 K
Uncertainty = 106.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.6601459722287 106.85538394891843
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4199.6601459722287 106.85538394891843
possibilities:
current fit
0 4199.6601459722287 106.85538394891843
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -9.467852 0.126768 989.398513 15.097256 1527.824995 -0.00000003 down 1.200e-08 Pm (6)
1500/1 -9.399181 0.193031 1506.569665 15.295378 -1119.350018 -0.00000113 down 4.030e-09 Pm (6)
2000/1 -9.322016 0.253817 1980.991565 15.496565 -1290.908458 0.00000195 up 7.160e-09 P1 (1)
2800/1 -9.190532 0.358346 2796.815405 15.887852 -2559.516232 -0.00000106 down 1.070e-07 P1 (1)
3600/1 -9.001129 0.465005 3629.269950 16.368748 -4557.424098 0.00000767 up 1.340e-07 P1 (1)
4000/1 -8.867828 0.516461 4030.878030 16.746228 -938.625410 0.00001959 up 2.510e-07 P1 (1)
4000/2 -8.903115 0.518107 4043.724015 16.659556 -1763.699712 -0.00000488 down 3.280e-07 P1 (1)
4000/3 -8.925509 0.508989 3972.557415 16.604419 -2027.995820 0.00000078 up 1.210e-08 P1 (1)
4000/4 -8.902441 0.501829 3916.675565 16.650110 -5296.470370 0.00000009 up 1.900e-07 P1 (1)
4400/1 -8.424259 0.542016 4230.323870 17.342161 24089.869520 0.00007220 up 3.880e-05 P1 (1)
4400/2 -8.322321 0.548998 4284.816015 17.416798 34438.077860 0.00008437 up 4.490e-05 P1 (1)
4400/3 -8.380415 0.536994 4191.132995 17.336209 27599.243055 0.00007597 up 3.620e-05 P1 (1)
4400/4 -8.245127 0.563429 4397.453220 18.353579 11508.675679 0.00001624 up 1.390e-04 P1 (1)
500/1 -9.536029 0.063851 498.344747 14.943436 -311.989674 0.00000030 up 4.180e-11 Pm (6)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4198.98 K
Uncertainty = 106.76 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/cost_table.out
Collected 46 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 46
Total wall time = 4:41:36
Total seconds = 16896
Total GPU hours = 4.69
====================================
/data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [25, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.15 K
Uncertainty = 106.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4198.7513690217711 106.66981451304515
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4198.7513690217711 106.66981451304515
possibilities:
current fit
0 4198.7513690217711 106.66981451304515
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -5880.827146
Step reduced to 0.005
New scale = 1.030000000000001
==============================
Iteration 2
Current scale = 1.030000000000001
Pressure = 5954.768946
Step reduced to 0.0025
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = 703.763080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = -1886.553146
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 11980.332670
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -12975.763050
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = 469.134360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 1698.324150
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -3325.432811
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -3667.897230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 3172.613390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 2010.573670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 8 | 0 | 8
4200 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4300.20 K
Uncertainty = 50.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4299.9098295776694 50.623144864306468
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 8 0 8
4200 4 0 4
4400 0 4 4
current fit
1 4299.9098295776694 50.623144864306468
possibilities:
current fit
0 4299.9098295776694 50.623144864306468
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 8 MD duplicate(s) at 4200.0000000000000 K
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4300, 4300, 4
Adaptive temp step = 100
4300
Start running job (temp, id) 4300 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -28567.289410
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -17901.006071
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -5782.455370
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = 6803.704782
Step reduced to 0.0025
New scale = 1.0350000000000008
==============================
Iteration 5
Current scale = 1.0350000000000008
Pressure = 1827.876570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1100 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -860.132326
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1200 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 17173.311150
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -11578.097720
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 5067.719906
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 4872.578030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -4671.116060
Converged!
Now running full trajectory...
Completed!
==============================
4200, 4200, 8
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1400 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 2593.228350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1500 ...
Using scale from current temperature folder: 1.037500000000001
==============================
Iteration 1
Current scale = 1.037500000000001
Pressure = 5370.807610
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = -19510.044050
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 3
Current scale = 1.042500000000001
Pressure = -4885.211509
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1600 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = -21369.114817
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 2
Current scale = 1.0375000000000012
Pressure = -9577.744728
New scale = 1.0325000000000013
==============================
Iteration 3
Current scale = 1.0325000000000013
Pressure = 4759.773092
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1700 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 324.655299
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 8 | 0 | 8
4200 | 8 | 0 | 8
4300 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4284.72 K
Uncertainty = 20.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4284.7680890864603 20.645114961707048
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 8 0 8
4200 8 0 8
4300 1 3 4
4400 0 4 4
current fit
1 4284.7680890864603 20.645114961707048
possibilities:
current fit
0 4284.7680890864603 20.645114961707048
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -9.467852 0.126768 989.398513 15.097256 1527.824995 -0.00000003 down 1.200e-08 Pm (6)
1500/1 -9.399181 0.193031 1506.569665 15.295378 -1119.350018 -0.00000113 down 4.030e-09 Pm (6)
2000/1 -9.322016 0.253817 1980.991565 15.496565 -1290.908458 0.00000195 up 7.160e-09 P1 (1)
2800/1 -9.190532 0.358346 2796.815405 15.887852 -2559.516232 -0.00000106 down 1.070e-07 P1 (1)
3600/1 -9.001129 0.465005 3629.269950 16.368748 -4557.424098 0.00000767 up 1.340e-07 P1 (1)
4000/1 -8.867828 0.516461 4030.878030 16.746228 -938.625410 0.00001959 up 2.510e-07 P1 (1)
4000/2 -8.903115 0.518107 4043.724015 16.659556 -1763.699712 -0.00000488 down 3.280e-07 P1 (1)
4000/3 -8.925509 0.508989 3972.557415 16.604419 -2027.995820 0.00000078 up 1.210e-08 P1 (1)
4000/4 -8.902441 0.501829 3916.675565 16.650110 -5296.470370 0.00000009 up 1.900e-07 P1 (1)
4000/5 -8.928433 0.516917 4034.431425 16.648062 -7097.224375 -0.00000853 down 1.250e-07 P1 (1)
4000/6 -8.873248 0.509751 3978.506640 16.691469 9292.712121 0.00000347 up 2.260e-08 P1 (1)
4000/7 -8.847817 0.518223 4044.629625 16.706092 4966.201175 0.00001173 up 2.380e-07 P1 (1)
4000/8 -8.854658 0.510536 3984.627420 16.631947 5699.731614 0.00001206 up 5.030e-08 P1 (1)
4200/1 -8.685894 0.522501 4078.017415 17.111558 6431.975254 0.00002125 up 1.870e-07 P1 (1)
4200/2 -8.760224 0.534354 4170.523575 17.018219 1010.997680 0.00002591 up 1.930e-07 P1 (1)
4200/3 -8.772482 0.546682 4266.742680 16.866322 6919.127080 0.00001814 up 9.200e-07 P1 (1)
4200/4 -8.793579 0.534413 4170.987660 16.879130 9125.326245 0.00001037 up 1.820e-08 P1 (1)
4200/5 -8.845169 0.534264 4169.827410 16.856613 -231.060745 0.00000273 up 1.290e-07 P1 (1)
4200/6 -8.820002 0.530744 4142.351245 16.788653 5723.193605 0.00000327 up 7.400e-08 P1 (1)
4200/7 -8.710089 0.530030 4136.779480 16.984980 6933.045323 0.00003557 up 6.230e-07 P1 (1)
4200/8 -8.856423 0.526581 4109.858200 16.805523 -130.190645 0.00000693 up 2.680e-07 P1 (1)
4300/1 -8.720304 0.552544 4312.497385 17.144037 -3738.852706 0.00001128 up 2.820e-07 P1 (1)
4300/2 -8.526459 0.525850 4104.156750 17.388360 12525.437956 0.00003827 up 6.570e-06 P1 (1)
4300/3 -8.308381 0.555841 4338.225100 17.667213 22300.286725 0.00006769 up 8.520e-05 P1 (1)
4300/4 -8.304887 0.536784 4189.489800 17.657653 33992.976900 0.00006683 up 1.170e-04 P1 (1)
4400/1 -8.424259 0.542016 4230.323870 17.342161 24089.869520 0.00007220 up 3.880e-05 P1 (1)
4400/2 -8.322321 0.548998 4284.816015 17.416798 34438.077860 0.00008437 up 4.490e-05 P1 (1)
4400/3 -8.380415 0.536994 4191.132995 17.336209 27599.243055 0.00007597 up 3.620e-05 P1 (1)
4400/4 -8.245127 0.563429 4397.453220 18.353579 11508.675679 0.00001624 up 1.390e-04 P1 (1)
500/1 -9.536029 0.063851 498.344747 14.943436 -311.989674 0.00000030 up 4.180e-11 Pm (6)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 8 | 0 | 8
4200 | 8 | 0 | 8
4300 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4284.74 K
Uncertainty = 20.68 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ae0e39b0-0e21-470e-afd3-895c80a38f1e/C25Zr32/Dir_lammps/cost_table.out
Collected 93 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 30
Total log files (incl. subruns) = 93
Total wall time = 13:16:13
Total seconds = 47773
Total GPU hours = 13.27
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4284.742519875738
STD_LMP = 20.675442074740133
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.77213339
PBE_energy_eV_per_atom = -8.90650620
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.33533026
PBE_energy_eV_per_atom = -8.49860751
DH_LMP_raw_PBE = 0.43680313 eV/atom
DH_LMP_PBE = 0.40858242 eV/atom
DH_PBE = 0.37967798 eV/atom
Cp_solid_PBE = 2.11655346e-04 eV/atom/K
Cp_liquid_PBE = 6.63124781e-04 eV/atom/K
Cp_avg_PBE = 3.17483018e-04 eV/atom/K
DeltaT_PBE = 88.89 K
DH_raw_PBE = 0.40789869 eV/atom
MT_PBE = 3981.62604201 K
title
1.000000000000000
9.4489445985781551 -0.0202835721017290 0.0031968652946082
-0.0204353351601966 9.4372496055953530 -0.0034831260729225
0.0032117699277667 -0.0034406575036046 9.4236122698401736
C Zr
25 32
Direct
0.7515872233540142 0.9997281514621995 0.0003303151509515
0.5009804034991092 0.7480275871718202 0.0040853165878273
0.4995387424587159 0.0002448038404302 0.7507766119662593
0.7519149570571452 0.7508444676447119 0.7492884978033529
0.7517200622152831 0.0003811608700635 0.4976889446984465
0.5003095360987294 0.7495684644118846 0.4978147685736786
0.4978817713520705 0.0008306832414934 0.2514552816356304
0.7476743428261253 0.4996435135124060 0.0074082966162955
0.5008879996355252 0.2512437442308502 0.0025640793596464
0.4999312057593858 0.5001474473433157 0.7509001948758686
0.7531915390461251 0.2475868399816557 0.7490218236795506
0.7518995487945102 0.5005515555520055 0.4969515303266135
0.5000667060739786 0.2514860520998886 0.4971431042286109
0.2503284772764317 0.0002168404860448 0.9983573850959114
0.9990184775265026 0.7504196865654598 0.9992482492512162
0.2445069143458541 0.7559191568771793 0.7445407498113483
0.9978674304747311 0.9995307223515082 0.2511040477343764
0.2496928293613861 0.7503755490934348 0.2515114650597883
0.2516778023588228 0.4997934033237565 0.0005539296086849
0.9993204785305868 0.2497713213298133 0.0001087851853048
0.9998134370089425 0.4995295280158272 0.7506089694906850
0.2468483691034744 0.2471411888787078 0.7474894919233628
0.2527572765850201 0.4993594273016058 0.4975904251563711
0.0003323473481525 0.5001730512088559 0.2526898455931078
0.2495361596684401 0.2477360428898827 0.2531602466627487
0.9972538944376467 0.0000543560320748 0.0079104362596288
0.7476402255239610 0.7491063146997643 0.9909090314659381
0.7401753743713972 0.9995769060162175 0.7505502362530566
0.0015116758413169 0.7397512376931118 0.7583793147517371
0.9873987010988193 0.9997469156631078 0.4881636067471966
0.7407559195742451 0.7490550282817433 0.5100274506421092
0.7502028591938882 0.9976645293858063 0.2488033203744507
0.0102460328919307 0.7507053103809267 0.2405779857097808
0.9995401872531081 0.4996100594200141 0.0003682319266236
0.7480230270753885 0.2497419339958377 0.9912299671827635
0.7503230383842491 0.5004642037523652 0.7498795811308432
0.0027257171699239 0.2596656119533000 0.7584738792170929
0.9972393641831114 0.5027518266561916 0.5003791380610961
0.7410514037144896 0.2516874797765321 0.5098753084492154
0.7628124628914640 0.5003037800983561 0.2523792436705841
0.0099738351524610 0.2490445930244250 0.2407593134548569
0.5019011606698084 0.0007604028598891 0.9999598650193826
0.2517852479726239 0.7482084344743642 0.9983485910023118
0.2596207662370718 0.0013997456185275 0.7593141483552670
0.4988979804219644 0.7503371059484426 0.7506165937934487
0.5094642318511694 0.0000515875789466 0.5000276874645054
0.2600104590692975 0.7386716762327991 0.5005094586476603
0.2477196381602756 0.9997034570293252 0.2395255877544303
0.4901920703094370 0.7615352735341376 0.2485599855216153
0.5002195851676280 0.4995001885787492 0.9909586599242874
0.2521569032450326 0.2519972536497709 0.9978464414022999
0.2497656499423531 0.4987116369117560 0.7519494413987978
0.4980178751893992 0.2499180869824820 0.7519271130298979
0.5040014457897564 0.5004444223914397 0.5104000999544746
0.2598086903340761 0.2607789460266730 0.5018875423469541
0.2399975803095797 0.4998331424841597 0.2485158238619743
0.4902829588140639 0.2389681631839621 0.2485945591500820
No output files have been received yet.