Melting Temperature Fit
Download MPFit Figure
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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)
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*** Generate a supercell from the current unitcell ***
The supercell is:
7.9847010000000003 3.2263060000000001 -9.8785020000000010
9.1253740000000008 -3.2263060000000001 7.9028059999999982
-1.1406689999999999 -12.905224000000000 -5.9271059999999975
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.105 12.495 14.247 95.032 87.604 95.471
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
5.2380055477200482E-002 6.3407404438764109E-002 -2.7568372403909084E-003
1.9493858207396565E-002 -2.5341983267450390E-002 -6.6279039839576032E-002
-5.2524944263155411E-002 4.2974954397127153E-002 -2.3874974665070641E-002
In SUPER-cell, number of atoms: 53 53 total: 106
====================================================================================================
/projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [53, 53]
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 = 21681.148400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14979.689400
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8385.419060
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2818.716450
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 = 15727.969020
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 10517.282344
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 5268.799230
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 2059.196650
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 = 12777.767280
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 9845.341180
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 7371.103650
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 5937.323380
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 4685.907530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 13583.419510
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 12802.462900
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 9845.650460
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 8052.882680
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 7115.088840
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/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 = 7590.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7604.5507192255791
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 = 7440.599370
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3448.620890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/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 = 7355.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7328.3226735807102
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 7294.673560
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 5114.591640
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 2427.016540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/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 = 7344.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7356.0677951218222
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4015.185400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3983.848670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4237.026540
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: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 4858.511120
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 = 5057.492280
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 4119.654640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 3273.553700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1139.71 K
Uncertainty = 229.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1138.6870375713345 229.51199503577774
500 1 0 1
1000 1 0 1
1250 2 2 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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 613.379343
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/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1217.38 K
Uncertainty = 98.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1216.4508278151682 100.73629956436901
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 2 2 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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1106.133343
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2264.829079
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1638.209110
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/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.58 K
Uncertainty = 34.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.4322719971697 34.512771264742675
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1249.4322719971697 34.512771264742675
possibilities:
current fit
0 1249.4322719971697 34.512771264742675
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 -3.220691 0.128416 998.177998 27.914939 -651.432210 0.00000246 up 4.630e-07
1125/1 -3.191295 0.145139 1128.162960 28.753749 228.791984 0.00000285 up 9.260e-07
1125/2 -3.194264 0.144557 1123.637980 28.692555 -402.184598 0.00000171 up 4.030e-08
1125/3 -3.189103 0.144068 1119.838955 28.815599 1298.114692 0.00000314 up 3.790e-07
1125/4 -3.192946 0.145170 1128.404285 28.712117 332.923812 0.00000260 up 7.310e-07
1250/1 -3.161030 0.160522 1247.741160 29.582140 1792.324625 0.00000489 up 1.550e-07
1250/2 -3.153448 0.159413 1239.116500 29.718763 2841.540752 0.00000630 up 9.680e-07
1250/3 -3.151056 0.157620 1225.181655 29.670816 4025.336240 0.00000609 up 6.200e-06
1250/4 -3.143858 0.155426 1208.126905 29.729186 4719.357450 0.00000841 up 1.180e-05
1375/1 -3.075362 0.173977 1352.325675 32.619403 6440.365745 0.00000436 up 9.350e-05
1375/2 -3.073734 0.175422 1363.559070 33.174546 5478.298945 0.00000467 up 1.350e-04
1375/3 -3.068908 0.174823 1358.896185 33.647166 4991.545320 0.00000361 up 1.070e-04
1375/4 -3.067058 0.175780 1366.337035 33.773632 4864.136615 0.00000341 up 1.080e-04
1500/1 -3.053032 0.191272 1486.756885 34.075774 5730.989780 0.00000405 up 1.130e-04
2000/1 -2.978678 0.257803 2003.902915 37.859421 4958.346500 0.00000330 up 2.350e-04
500/1 -3.315194 0.064608 502.200367 25.114601 -835.621914 0.00000003 up 7.740e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.73 K
Uncertainty = 34.88 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 50
Total wall time = 7:09:21
Total seconds = 25761
Total GPU hours = 7.16
====================================
/projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [53, 53]
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/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.46 K
Uncertainty = 34.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.6751672692694 35.055025824157838
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1249.6751672692694 35.055025824157838
possibilities:
current fit
0 1249.6751672692694 35.055025824157838
possibilities:
=== 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 1312.5000000000000 K
next job: 8 MD duplicate(s) at 1250.0000000000000 K
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5326.651910
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 4373.422090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2729.776690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2713.873810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2554.547290
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 8
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1400 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4657.356730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1500 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4572.375830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1600 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3997.184670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1700 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4448.245560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 3 | 5 | 8
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1233.74 K
Uncertainty = 23.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1233.7926176804260 23.211806762150520
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 3 5 8
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1233.7926176804260 23.211806762150520
possibilities:
current fit
0 1233.7926176804260 23.211806762150520
possibilities:
=== 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 1312.0000000000000 K
next job: 16 MD duplicate(s) at 1250.0000000000000 K
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
1250, 1250, 16
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1800 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4955.187890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1900 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4664.117690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2000 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5203.848630
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2584.718010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2436.463860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2303.073980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1930.190530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2400 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3222.349390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2500 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3175.016880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 4 | 12 | 16
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1222.04 K
Uncertainty = 25.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1222.3299374610706 25.083705327571547
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 4 12 16
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1222.3299374610706 25.083705327571547
possibilities:
current fit
0 1222.3299374610706 25.083705327571547
possibilities:
=== 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 1312.0000000000000 K
next job: 4 MD duplicate(s) at 1187.5000000000000 K
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
1187, 1187, 4
Adaptive temp step = 100
1187
Start running job (temp, id) 1187 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3228.942510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2988.242106
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3190.094090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3109.004900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1187 | 4 | 0 | 4
1250 | 4 | 12 | 16
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1235.78 K
Uncertainty = 12.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1235.8737962908126 12.210706471832077
500 1 0 1
1000 1 0 1
1125 4 0 4
1187 4 0 4
1250 4 12 16
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1235.8737962908126 12.210706471832077
possibilities:
current fit
0 1235.8737962908126 12.210706471832077
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 -3.220691 0.128416 998.177998 27.914939 -651.432210 0.00000246 up 4.630e-07
1125/1 -3.191295 0.145139 1128.162960 28.753749 228.791984 0.00000285 up 9.260e-07
1125/2 -3.194264 0.144557 1123.637980 28.692555 -402.184598 0.00000171 up 4.030e-08
1125/3 -3.189103 0.144068 1119.838955 28.815599 1298.114692 0.00000314 up 3.790e-07
1125/4 -3.192946 0.145170 1128.404285 28.712117 332.923812 0.00000260 up 7.310e-07
1187/1 -3.175232 0.151994 1181.448635 29.199022 559.891640 0.00000360 up 2.820e-07
1187/2 -3.174932 0.152919 1188.640070 29.212992 1040.559792 0.00000408 up 2.400e-07
1187/3 -3.164946 0.151224 1175.463710 29.227654 2936.823674 0.00000677 up 2.220e-06
1187/4 -3.177926 0.151146 1174.858915 29.169377 840.503525 0.00000370 up 1.500e-06
1250/1 -3.161030 0.160522 1247.741160 29.582140 1792.324625 0.00000489 up 1.550e-07
1250/10 -3.149982 0.160805 1249.940950 29.884815 2890.112813 0.00000668 up 3.740e-06
1250/11 -3.126248 0.155600 1209.477330 30.364315 5527.696748 0.00000750 up 2.190e-05
1250/12 -3.128730 0.158142 1229.237150 30.056270 5920.681305 0.00000847 up 5.730e-06
1250/13 -3.128868 0.158113 1229.013095 30.087407 6277.026055 0.00000838 up 1.910e-05
1250/14 -3.133346 0.157887 1227.254745 30.375686 3355.425525 0.00000626 up 8.880e-06
1250/15 -3.106092 0.157682 1225.665960 30.450245 8993.469150 0.00001134 up 3.610e-05
1250/16 -3.140687 0.160526 1247.768645 30.251085 3249.608180 0.00000535 up 4.650e-06
1250/2 -3.153448 0.159413 1239.116500 29.718763 2841.540752 0.00000630 up 9.680e-07
1250/3 -3.151056 0.157620 1225.181655 29.670816 4025.336240 0.00000609 up 6.200e-06
1250/4 -3.143858 0.155426 1208.126905 29.729186 4719.357450 0.00000841 up 1.180e-05
1250/5 -3.148066 0.158493 1231.965215 29.775988 3870.461736 0.00000651 up 8.970e-06
1250/6 -3.150800 0.157098 1221.126475 29.712363 3798.179365 0.00000685 up 3.850e-06
1250/7 -3.143231 0.156021 1212.751095 29.642589 5340.591175 0.00000802 up 1.350e-05
1250/8 -3.154139 0.157448 1223.844575 29.666819 3072.263373 0.00000558 up 1.370e-06
1250/9 -3.144386 0.158007 1228.188715 30.007449 2955.994643 0.00000672 up 2.170e-06
1312/1 -3.088024 0.168682 1311.166765 32.050397 6067.495325 0.00000638 up 8.960e-05
1312/2 -3.098723 0.164208 1276.390335 30.701232 8312.774095 0.00001197 up 3.760e-05
1312/3 -3.095531 0.166555 1294.632215 30.851554 8238.446260 0.00001323 up 4.160e-05
1312/4 -3.090876 0.168741 1311.625465 31.274574 8219.548700 0.00001312 up 9.910e-05
1375/1 -3.075362 0.173977 1352.325675 32.619403 6440.365745 0.00000436 up 9.350e-05
1375/2 -3.073734 0.175422 1363.559070 33.174546 5478.298945 0.00000467 up 1.350e-04
1375/3 -3.068908 0.174823 1358.896185 33.647166 4991.545320 0.00000361 up 1.070e-04
1375/4 -3.067058 0.175780 1366.337035 33.773632 4864.136615 0.00000341 up 1.080e-04
1500/1 -3.053032 0.191272 1486.756885 34.075774 5730.989780 0.00000405 up 1.130e-04
2000/1 -2.978678 0.257803 2003.902915 37.859421 4958.346500 0.00000330 up 2.350e-04
500/1 -3.315194 0.064608 502.200367 25.114601 -835.621914 0.00000003 up 7.740e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/summary.out
Collected 36 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1187 | 4 | 0 | 4
1250 | 4 | 12 | 16
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1235.88 K
Uncertainty = 12.19 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/32977531-699b-4d9f-9300-6532b26f2b1a/NaCl/Dir_lammps/cost_table.out
Collected 92 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 36
Total log files (incl. subruns) = 92
Total wall time = 16:06:10
Total seconds = 57970
Total GPU hours = 16.10
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1235.8773746807562
STD_LMP = 12.185129208427979
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.14582532
PBE_energy_eV_per_atom = -3.14889893
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.12643733
PBE_energy_eV_per_atom = -3.12967860
DH_LMP_raw_PBE = 0.01938798 eV/atom
DH_LMP_PBE = 0.01938798 eV/atom
DH_PBE = 0.01922033 eV/atom
Cp_solid_PBE = 2.08866869e-04 eV/atom/K
Cp_liquid_PBE = 1.85753229e-04 eV/atom/K
Cp_avg_PBE = 1.97310049e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.01922033 eV/atom
MT_PBE = 1225.19058317 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.