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:
6.6612054399999998 -5.7385298499999999 7.8760232399999985
1.8340784600000006 -8.5987530000000003 -7.8760232399999985
9.6786641600000003 5.7349131399999997 -2.5968082799999976
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.804 11.804 11.546 94.676 85.325 90.193
In UNIT-cell, number of atoms: 3 4 total: 7
Inverse Matrix is:
4.2237522378955811E-002 1.8939626404648361E-002 7.0661654751327269E-002
-4.4721183425502901E-002 -5.8525907977924556E-002 4.1869217775550069E-002
5.8660738555997995E-002 -5.8660747726270619E-002 -2.9256394503452285E-002
In SUPER-cell, number of atoms: 60 80 total: 140
POSCAR_STRCT atoms = 140
Accepted radius = 11 with 140 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps
['C', 'Al']
elements: ['C', 'Al']
counts: [60, 80]
solid atom IDs: 1:140
liquid atom IDs: 141:280
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 = 11128.909950
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28405.774900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -9099.083530
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11128.975790
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 814.855988
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 24944.193100
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -15105.024400
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 3840.550620
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 61961.848900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 42375.407900
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 17217.293500
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -4601.726010
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 13035.560650
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 1578.807000
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7584.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7608.3634717440327
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 54616.369700
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 27739.534930
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 5010.896130
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -25342.407210
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -10321.371470
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7333.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7336.7670794584519
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 6999.794950
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -13819.967680
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -1187.119300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1387.72 K
Uncertainty = 7134.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7134.8953471667874
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 0 1 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
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -1219.296890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -2617.535550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -1359.708667
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -6191.301600
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 3568.534255
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 10030.280700
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -15292.316810
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -7297.084540
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 8456.524940
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = 1606.600331
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 2909.321810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 2 | 2 | 4
1500 | 2 | 2 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1448.16 K
Uncertainty = 7000.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1448.1580200000001 6978.5163507985189
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 2 2 4
1500 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 5070.904466
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -22208.077110
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -5961.637460
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = -3693.864133
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 6603.372036
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -23564.654370
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -9476.061300
New scale = 1.027500000000001
==============================
Iteration 4
Current scale = 1.027500000000001
Pressure = 586.849710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.027500000000001
==============================
Iteration 1
Current scale = 1.027500000000001
Pressure = 2285.023380
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -7777.598790
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -3907.178059
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 2 | 2 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1437.53 K
Uncertainty = 6887.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1437.5326795000001 6903.6165180775679
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 2 2 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -11291.105833
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 1207.932723
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 2 | 2 | 4
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1430.12 K
Uncertainty = 6955.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1430.1188568719999 6976.9842476722160
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 2 2 4
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
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 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 7301.640730
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -15323.105140
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -2381.658570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -9053.003583
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 5448.049610
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -1013.299220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 849.039395
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 2 | 2 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1432.83 K
Uncertainty = 79.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1432.8773698895327 79.314547717566228
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 2 2 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
current fit
1 1432.8773698895327 79.314547717566228
possibilities:
current fit
1 1432.6420409268819 79.390703059429129
possibilities:
500.00000000000000 2 0 2
1 1432.6075440241218 78.484780950307055
1000.0000000000000 2 0 2
1 1434.1254569833463 73.483955940581012
1000.0000000000000 2 0 2
1 1434.0293360918749 73.597866836826782
1250.0000000000000 8 0 8
1 1446.0550514412562 57.028484837286570
1250.0000000000000 6 2 8
1 1380.6681931999999 2019.6846176591350
1375.0000000000000 4 4 8
1 1417.6352521911535 78.284749586747964
1375.0000000000000 6 2 8
1 1470.1030029566082 58.513180480017397
1500.0000000000000 4 4 8
1 1450.3748800619962 83.836379248088051
1500.0000000000000 2 6 8
1 1397.3823712458745 54.401230675855189
1625.0000000000000 0 8 8
1 1415.6562099437758 54.658210834977936
1625.0000000000000 2 6 8
1 1559.5331765355766 357.19993365218164
1750.0000000000000 0 2 2
1 1427.4473253697281 68.427629813856086
1750.0000000000000 0 2 2
1 1426.9827764914307 68.577577855244016
2000.0000000000000 0 2 2
1 1429.7064191794279 70.550419852927206
750.00000000000000 4 0 4
1 1433.4667380520418 73.744240727980113
1125.0000000000000 4 0 4
1 1438.0228832698517 62.115103147976264
1312.5000000000000 3 1 4
1 1434.3263123447948 74.478335395902775
1437.5000000000000 2 2 4
1 1434.0750488311617 71.448626620323168
1562.5000000000000 1 3 4
1 1428.1731364840800 70.370380975916817
1687.5000000000000 0 4 4
1 1419.5645604199121 55.967024286187026
1875.0000000000000 0 4 4
1 1425.4057105675051 59.903666208335210
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
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 1625.0000000000000 K
next job: 2 MD duplicate(s) at 1750.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 2
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -682.413430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 2 | 2 | 4
1625 | 0 | 4 | 4
1750 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1427.34 K
Uncertainty = 68.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1427.9975626365083 68.834129575257336
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 2 2 4
1625 0 4 4
1750 0 2 2
2000 0 1 1
current fit
1 1427.9975626365083 68.834129575257336
possibilities:
current fit
1 1427.3663530621516 68.369636102623460
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 -6.047983 0.129646 1006.577961 11.968421 154.888477 -0.00000049 down 4.530e-08
1250/1 -5.810850 0.161620 1254.825715 12.565821 2596.305396 -0.00000494 down 1.540e-06
1250/2 -5.839236 0.163448 1269.024545 12.438699 4017.139846 -0.00000454 down 1.820e-06
1250/3 -5.824007 0.161847 1256.588265 12.409885 2357.864945 -0.00000402 down 1.580e-06
1250/4 -5.798081 0.164139 1274.388905 12.607454 2873.789622 -0.00000476 down 1.610e-06
1375/1 -5.776296 0.176119 1367.395825 12.592075 3879.335410 -0.00000461 down 6.230e-07
1375/2 -5.777056 0.176632 1371.382545 12.711884 -484.842497 -0.00000271 down 3.750e-06
1375/3 -5.758071 0.177139 1375.319405 12.812436 5395.921130 -0.00000168 down 3.040e-06
1375/4 -5.726238 0.178022 1382.170940 12.943746 -4405.281941 -0.00000433 down 1.400e-06
1500/1 -5.720456 0.193796 1504.643605 12.911279 5380.621923 -0.00000213 down 5.220e-06
1500/2 -5.734511 0.195123 1514.946345 13.042342 -3445.577950 -0.00000236 down 1.810e-06
1500/3 -5.708326 0.194405 1509.376990 13.075244 978.280041 -0.00000221 down 5.670e-06
1500/4 -5.721095 0.193645 1503.471210 13.066935 -4818.153057 -0.00000583 down 7.070e-07
1625/1 -5.662428 0.208044 1615.265205 13.244307 -5942.435261 -0.00000253 down 7.180e-06
1625/2 -5.698743 0.210630 1635.348820 12.912048 4031.144072 -0.00000345 down 8.390e-06
1625/3 -5.656688 0.212167 1647.278780 13.293460 -1271.901262 -0.00000239 down 1.150e-05
1625/4 -5.675592 0.209261 1624.713975 13.135080 -1499.145334 -0.00000341 down 4.300e-06
1750/1 -5.619117 0.224792 1745.302085 13.530891 -8289.073741 -0.00000102 down 2.070e-05
1750/2 -5.634666 0.225973 1754.465355 13.291003 -1663.189510 -0.00000228 down 1.410e-05
2000/1 -5.571631 0.259793 2017.048830 13.491568 402.476039 -0.00000009 down 2.680e-05
500/1 -6.117905 0.064351 499.622831 11.794569 -723.370575 0.00000019 up 1.130e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 2 | 2 | 4
1625 | 0 | 4 | 4
1750 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1427.56 K
Uncertainty = 68.39 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9745909c-c76c-4d41-8744-c7517f143c07/C3Al4/Dir_lammps/cost_table.out
Collected 75 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 75
Total wall time = 25:19:51
Total seconds = 91191
Total GPU hours = 25.33
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1427.555991983188
STD_LMP = 68.38998739137763
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.78465571
PBE_energy_eV_per_atom = -5.77526153
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.74024554
PBE_energy_eV_per_atom = -5.73102886
DH_LMP_raw_PBE = 0.04441018 eV/atom
DH_LMP_PBE = 0.01023716 eV/atom
DH_PBE = 0.01005965 eV/atom
Cp_solid_PBE = 4.17359018e-04 eV/atom/K
Cp_liquid_PBE = 3.11665463e-04 eV/atom/K
Cp_avg_PBE = 3.64512241e-04 eV/atom/K
DeltaT_PBE = 93.75 K
DH_raw_PBE = 0.04423267 eV/atom
MT_PBE = 1402.80255389 K
Al4 C3 1.0 3.2630918800000002 -0.0036167100000000 7.8760232400000003 1.5640350999999999 2.8638398600000001 7.8760232400000003 -0.0061025500000000 -0.0036167100000000 8.5252253099999997 C Al 3 4 direct 0.7832752600000000 0.7832752600000000 0.7832752600000000 C 0.2167247400000000 0.2167247400000000 0.2167247400000000 C -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C 0.8698780600000000 0.8698780600000000 0.8698780600000000 Al 0.1301219400000000 0.1301219400000000 0.1301219400000000 Al 0.7064868000000000 0.7064868000000000 0.7064868000000000 Al 0.2935132000000000 0.2935132000000000 0.2935132000000000 Al
No output files have been received yet.