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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
-3.4220129999999997 -9.6789179999999995 1.9756980000000022
2.2813439999999998 -3.2263060000000001 -7.9028039999999997
9.1253740000000008 -3.2263060000000001 3.9514039999999984
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.454 8.836 10.454 90.000 85.904 85.152
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.9848936772758199E-002 3.3207471962260690E-002 8.6339338356013887E-002
-8.4532376851759614E-002 -3.2873668803241288E-002 -2.3481201474630925E-002
2.3006793768158985E-002 -0.10353057195671539 3.4510190652238468E-002
In SUPER-cell, number of atoms: 22 22 total: 44
====================================================================================================
/projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [22, 22]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 22296.807200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 15123.242000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8743.662130
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2874.021230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14468.138000
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 9137.458500
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 5084.837350
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 1012.394965
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 11717.634470
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 8816.640220
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 7089.863960
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 6956.866480
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 5460.484160
New scale = 1.11
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 10386.854430
New scale = 1.12
==============================
Iteration 2
Current scale = 1.12
Pressure = 8813.476050
New scale = 1.1300000000000001
==============================
Iteration 3
Current scale = 1.1300000000000001
Pressure = 8727.144530
New scale = 1.1400000000000001
==============================
Iteration 4
Current scale = 1.1400000000000001
Pressure = 6184.516270
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 5378.820930
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/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 = 7605.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7588.8988251548963
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
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 6870.627050
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5275.187660
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 2497.724760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/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 = 7339.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7346.5739552337118
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
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2518.296494
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.68 K
Uncertainty = 7366.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7345.5500443535411
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 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
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 5858.644900
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 2968.008170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 1749.863710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 842.243679
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 5175.134330
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 4495.054680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 2031.352895
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 3677.790340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1074.76 K
Uncertainty = 221.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1074.7710326322954 221.11227486320377
500 1 0 1
1000 1 0 1
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -1100.702733
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1125, 1125, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1169.19 K
Uncertainty = 121.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1168.7859845139785 121.68006790950197
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -2881.730106
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -2466.234814
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 271.432547
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1153.14 K
Uncertainty = 100.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1153.5839178873553 99.678531947979721
500 1 0 1
1000 1 0 1
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2055.285108
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1507.723783
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 1638.255730
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1182.92 K
Uncertainty = 48.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1182.8646659919318 48.945550472466572
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1182.8646659919318 48.945550472466572
possibilities:
current fit
1 1183.2898649263554 49.056039319000789
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 -3.221328 0.126784 992.116890 27.781565 -1523.073713 0.00000227 up 7.210e-09
1000/2 -3.222910 0.126917 993.159192 27.742580 -1415.031714 0.00000077 up 5.660e-07
1000/3 -3.223762 0.127337 996.443980 27.719780 -331.182933 0.00000216 up 1.170e-07
1000/4 -3.223298 0.125707 983.686290 27.643761 31.501596 0.00000168 up 4.800e-08
1125/1 -3.187477 0.142817 1117.580489 28.932630 222.839171 -0.00000013 down 1.090e-06
1125/2 -3.187522 0.143511 1123.007000 28.925919 -911.176518 -0.00000017 down 6.290e-07
1125/3 -3.180386 0.144542 1131.076005 29.110536 1571.686711 0.00000120 up 3.300e-06
1125/4 -3.183900 0.142810 1117.524095 29.219159 29.238817 -0.00000092 down 1.070e-07
1250/1 -3.143935 0.159358 1247.017555 30.253271 2381.756878 0.00000573 up 1.340e-06
1250/2 -3.098544 0.158376 1239.333010 31.404404 7095.421060 0.00001261 up 1.180e-04
1250/3 -3.108501 0.156024 1220.925575 30.467729 6695.086730 0.00001133 up 4.710e-05
1250/4 -3.117386 0.154118 1206.012880 30.345873 7001.188148 0.00001009 up 3.790e-05
1375/1 -3.072610 0.168231 1316.452945 32.795766 5544.198108 0.00000474 up 1.350e-04
1375/2 -3.072628 0.175178 1370.813515 33.806748 4601.975691 0.00000349 up 1.370e-04
1375/3 -3.074648 0.174351 1364.341300 32.914655 5726.930996 0.00000404 up 7.300e-05
1375/4 -3.068829 0.174386 1364.617820 33.535862 4701.986309 0.00000271 up 9.820e-05
1500/1 -3.042099 0.192499 1506.350920 34.747898 4385.890993 0.00000325 up 1.210e-04
2000/1 -2.983710 0.255749 2001.298580 37.911702 4623.196195 0.00000161 up 3.010e-04
500/1 -3.314881 0.063257 494.999785 25.086726 -542.874697 0.00000038 up 9.450e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1183.27 K
Uncertainty = 49.03 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 56
Total wall time = 3:12:59
Total seconds = 11579
Total GPU hours = 3.22
====================================
/projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [22, 22]
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 /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1183.09 K
Uncertainty = 48.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1183.0013640286727 48.582379997990586
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1183.0013640286727 48.582379997990586
possibilities:
current fit
1 1183.0175220028295 48.790443686542254
possibilities:
500.00000000000000 2 0 2
1 1182.8820139425877 49.112334937648505
1000.0000000000000 8 0 8
1 1188.3610034888861 42.488742615543735
1000.0000000000000 7 1 8
1 1167.1566755601027 64.493773474032650
1125.0000000000000 6 2 8
1 1186.0070694371313 42.990020728033699
1125.0000000000000 5 3 8
1 1163.1534709601128 46.994076686711452
1250.0000000000000 2 6 8
1 1180.5906842953918 43.476494144563112
1250.0000000000000 3 5 8
1 1202.8786482086953 50.012529473379139
1375.0000000000000 0 8 8
1 1176.6346585928036 41.111808991515623
1375.0000000000000 1 7 8
1 1193.6285506402653 58.181369218669801
1500.0000000000000 0 2 2
1 1181.9311281114624 46.762711457475461
1500.0000000000000 0 2 2
1 1181.8169111878924 46.812998920318229
2000.0000000000000 0 2 2
1 1182.8463492807878 48.011924337872948
750.00000000000000 4 0 4
1 1183.3099713270942 47.727679577482689
1062.5000000000000 3 1 4
1 1173.1905598168339 50.832820158873275
1187.5000000000000 2 2 4
1 1184.2189024722556 42.200730564956345
1312.5000000000000 0 4 4
1 1172.2573640833468 39.204248718069756
1437.5000000000000 0 4 4
1 1178.6396739545510 42.527014992481142
1750.0000000000000 0 4 4
1 1181.8615333627897 45.763350480567119
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
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 1312.5000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1312, 1312, 4
Adaptive temp step = 100
1312
Start running job (temp, id) 1312 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 463.804551
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1100 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -780.339349
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 1134.537568
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 2092.577110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1172.13 K
Uncertainty = 39.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1172.1132623047517 39.476700931559520
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1172.1132623047517 39.476700931559520
possibilities:
current fit
1 1171.9465334139184 39.513516082779333
possibilities:
500.00000000000000 2 0 2
1 1171.8723883819566 39.248847249135146
1000.0000000000000 8 0 8
1 1177.2274895678493 35.135492228665989
1000.0000000000000 7 1 8
1 1144.4161696514711 45.381788945240942
1125.0000000000000 6 2 8
1 1173.6554034681074 32.277192381705639
1125.0000000000000 5 3 8
1 1152.9445668479359 35.285601535282773
1250.0000000000000 2 6 8
1 1175.0471289354402 37.756973818397690
1250.0000000000000 3 5 8
1 1191.1906544147187 39.644526786052914
1312.0000000000000 0 8 8
1 1167.7638515707181 36.117467391087821
1312.0000000000000 1 7 8
1 1179.4917831666091 43.233894226884111
1375.0000000000000 0 8 8
1 1170.5182870455965 37.254726855893210
1375.0000000000000 0 8 8
1 1170.4124808033721 37.346793637604215
1500.0000000000000 0 2 2
1 1171.8992310848294 38.963595505964648
1500.0000000000000 0 2 2
1 1172.0033394910247 39.032663021810919
2000.0000000000000 0 2 2
1 1172.2096372347621 39.203611762178951
750.00000000000000 4 0 4
1 1172.2915072744572 39.198910752325105
1062.5000000000000 3 1 4
1 1157.3852185515173 37.930005229619496
1187.5000000000000 2 2 4
1 1176.2887339269198 33.296019451358774
1281.0000000000000 0 4 4
1 1164.8818719678184 35.493496548485652
1343.5000000000000 0 4 4
1 1169.3681436773293 36.862065572542562
1437.5000000000000 0 4 4
1 1171.8131744305072 37.751692143179490
1750.0000000000000 0 4 4
1 1172.3100974555832 38.839806430259898
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1312.0000000000000 K
next job: 8 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1312, 1312, 4
Adaptive temp step = 100
1312
1125, 1125, 8
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -1913.708364
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -3523.708082
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -3410.017500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = -1742.532878
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1250 | 1 | 3 | 4
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1194.14 K
Uncertainty = 29.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1194.2771209053728 29.472807205604703
500 1 0 1
1000 4 0 4
1125 7 1 8
1250 1 3 4
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1194.2771209053728 29.472807205604703
possibilities:
current fit
1 1194.3522255845337 29.531075805455899
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 -3.221328 0.126784 992.116890 27.781565 -1523.073713 0.00000227 up 7.210e-09
1000/2 -3.222910 0.126917 993.159192 27.742580 -1415.031714 0.00000077 up 5.660e-07
1000/3 -3.223762 0.127337 996.443980 27.719780 -331.182933 0.00000216 up 1.170e-07
1000/4 -3.223298 0.125707 983.686290 27.643761 31.501596 0.00000168 up 4.800e-08
1125/1 -3.187477 0.142817 1117.580489 28.932630 222.839171 -0.00000013 down 1.090e-06
1125/2 -3.187522 0.143511 1123.007000 28.925919 -911.176518 -0.00000017 down 6.290e-07
1125/3 -3.180386 0.144542 1131.076005 29.110536 1571.686711 0.00000120 up 3.300e-06
1125/4 -3.183900 0.142810 1117.524095 29.219159 29.238817 -0.00000092 down 1.070e-07
1125/5 -3.187002 0.146052 1142.894714 29.191386 -519.892563 -0.00000029 down 2.890e-07
1125/6 -3.188799 0.140990 1103.282561 28.890664 -365.643053 -0.00000040 down 2.440e-07
1125/7 -3.176020 0.143432 1122.392284 29.230978 1285.509490 0.00000157 up 4.460e-07
1125/8 -3.190569 0.143884 1125.928177 28.995726 -444.013371 -0.00000078 down 1.050e-06
1250/1 -3.143935 0.159358 1247.017555 30.253271 2381.756878 0.00000573 up 1.340e-06
1250/2 -3.098544 0.158376 1239.333010 31.404404 7095.421060 0.00001261 up 1.180e-04
1250/3 -3.108501 0.156024 1220.925575 30.467729 6695.086730 0.00001133 up 4.710e-05
1250/4 -3.117386 0.154118 1206.012880 30.345873 7001.188148 0.00001009 up 3.790e-05
1312/1 -3.092152 0.165374 1294.096790 31.377000 6997.721825 0.00001059 up 6.510e-05
1312/2 -3.096669 0.164360 1286.158375 30.552050 9462.018190 0.00001266 up 5.010e-05
1312/3 -3.091960 0.169012 1322.558965 31.756702 6732.523955 0.00000874 up 8.800e-05
1312/4 -3.079343 0.166824 1305.445065 33.232529 4770.045355 0.00000310 up 7.810e-05
1375/1 -3.072610 0.168231 1316.452945 32.795766 5544.198108 0.00000474 up 1.350e-04
1375/2 -3.072628 0.175178 1370.813515 33.806748 4601.975691 0.00000349 up 1.370e-04
1375/3 -3.074648 0.174351 1364.341300 32.914655 5726.930996 0.00000404 up 7.300e-05
1375/4 -3.068829 0.174386 1364.617820 33.535862 4701.986309 0.00000271 up 9.820e-05
1500/1 -3.042099 0.192499 1506.350920 34.747898 4385.890993 0.00000325 up 1.210e-04
2000/1 -2.983710 0.255749 2001.298580 37.911702 4623.196195 0.00000161 up 3.010e-04
500/1 -3.314881 0.063257 494.999785 25.086726 -542.874697 0.00000038 up 9.450e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1250 | 1 | 3 | 4
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1194.58 K
Uncertainty = 29.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e015c287-1550-46da-9146-7f9edda6cc40/NaCl/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 27
Total log files (incl. subruns) = 72
Total wall time = 4:23:52
Total seconds = 15832
Total GPU hours = 4.40
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1194.5765697007103
STD_LMP = 29.400505579394757
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.19267262
PBE_energy_eV_per_atom = -3.19436983
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.11346560
PBE_energy_eV_per_atom = -3.11658130
DH_LMP_raw_PBE = 0.07920703 eV/atom
DH_LMP_PBE = 0.05437185 eV/atom
DH_PBE = 0.05295335 eV/atom
Cp_solid_PBE = 2.18613580e-04 eV/atom/K
Cp_liquid_PBE = 1.78749260e-04 eV/atom/K
Cp_avg_PBE = 1.98681420e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.07778852 eV/atom
MT_PBE = 1163.41138348 K
Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757019999999992 1.1406710000000000 3.2263060000000001 1.9757019999999992 0.0000000000000000 0.0000000000000000 3.9514019999999999 Na Cl 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.