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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps
['C', 'N', 'Th']
elements: ['C', 'N', 'Th']
counts: [16, 16, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 113653.500100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 70264.234600
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 30524.384800
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -6560.568980
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 11288.581330
Step reduced to 0.0025
New scale = 1.0275
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 22416.580700
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -13515.853960
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 3929.032562
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 20734.954600
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -13665.552570
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 3447.692469
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 = 25385.882160
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -1925.888390
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6611.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.8446543886712
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 18630.132010
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -7158.942520
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = 7624.966700
Step reduced to 0.0025
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = 13792.924600
New scale = 1.0575000000000003
==============================
Iteration 5
Current scale = 1.0575000000000003
Pressure = -810.563941
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9719.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.5590736887607
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 24766.838380
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 11570.002110
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = -5861.895780
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 4
Current scale = 1.0725000000000005
Pressure = -1976.418070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14268.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14331.657256497943
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -6121.694940
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = 1241.576030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13791.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13808.623177886193
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = -8806.119133
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = 395.314400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -2106.277193
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 13988.116980
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = -14761.903686
Step reduced to 0.005
New scale = 1.0675000000000008
==============================
Iteration 3
Current scale = 1.0675000000000008
Pressure = -2410.226370
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = 11189.017080
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = 1743.671330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = -17600.443020
Step reduced to 0.005
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = -4618.630810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0775000000000006
==============================
Iteration 1
Current scale = 1.0775000000000006
Pressure = -2949.383700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3398.45 K
Uncertainty = 107.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.8652923793243 107.67243149777329
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
current fit
1 3398.8652923793243 107.67243149777329
possibilities:
current fit
0 3398.8652923793243 107.67243149777329
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 -8.902964 0.127647 995.296134 18.743026 1930.989837 -0.00000024 down 4.710e-08
1500/1 -8.832744 0.190939 1488.799300 19.002905 632.644769 0.00000009 up 3.560e-08
2000/1 -8.744828 0.260597 2031.939760 19.325880 2530.290448 -0.00000221 down 1.950e-08
2800/1 -8.611698 0.361022 2814.981045 19.760545 4218.590555 -0.00000266 down 1.180e-08
3200/1 -8.461031 0.412576 3216.960500 20.638057 -10633.959741 -0.00000601 down 4.960e-08
3200/2 -8.400533 0.413157 3221.485725 20.936438 3026.838746 0.00001064 up 5.280e-07
3200/3 -8.438966 0.415667 3241.060350 20.869682 -9553.556807 0.00000224 up 2.260e-07
3200/4 -8.402360 0.404687 3155.444255 20.895032 -812.407444 0.00000598 up 3.510e-07
3600/1 -8.180863 0.453422 3535.443120 21.831828 23457.987350 0.00003353 up 1.110e-05
3600/2 -8.098063 0.467164 3642.591950 22.402557 24616.273145 0.00003038 up 6.630e-05
3600/3 -8.112504 0.454399 3543.060245 22.255216 21784.335510 0.00003614 up 3.360e-05
3600/4 -8.087295 0.458855 3577.808725 22.816035 19469.659835 0.00002144 up 7.100e-05
500/1 -8.968268 0.064049 499.408079 18.552611 -1240.929220 0.00000011 up 1.240e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.49 K
Uncertainty = 107.55 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/cost_table.out
Collected 48 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 48
Total wall time = 4:49:48
Total seconds = 17388
Total GPU hours = 4.83
====================================
/projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps
['C', 'N', 'Th']
elements: ['C', 'N', 'Th']
counts: [16, 16, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.10 K
Uncertainty = 107.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.2459754440488 107.61281844049826
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
current fit
1 3399.2459754440488 107.61281844049826
possibilities:
current fit
0 3399.2459754440488 107.61281844049826
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = -9259.041677
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = 7723.113450
Step reduced to 0.0025
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = 5214.962830
New scale = 1.0675000000000008
==============================
Iteration 4
Current scale = 1.0675000000000008
Pressure = -6333.346945
Step reduced to 0.00125
New scale = 1.0662500000000008
==============================
Iteration 5
Current scale = 1.0662500000000008
Pressure = -3982.404230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = -3603.046006
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0662500000000008
==============================
Iteration 1
Current scale = 1.0662500000000008
Pressure = 8650.425920
New scale = 1.0762500000000008
==============================
Iteration 2
Current scale = 1.0762500000000008
Pressure = -143.696040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0762500000000008
==============================
Iteration 1
Current scale = 1.0762500000000008
Pressure = -10256.607903
Step reduced to 0.005
New scale = 1.071250000000001
==============================
Iteration 2
Current scale = 1.071250000000001
Pressure = -747.607441
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = 6107.276140
New scale = 1.0775000000000008
==============================
Iteration 2
Current scale = 1.0775000000000008
Pressure = -13436.019200
Step reduced to 0.005
New scale = 1.072500000000001
==============================
Iteration 3
Current scale = 1.072500000000001
Pressure = 299.797820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.072500000000001
==============================
Iteration 1
Current scale = 1.072500000000001
Pressure = -12495.502642
Step reduced to 0.005
New scale = 1.067500000000001
==============================
Iteration 2
Current scale = 1.067500000000001
Pressure = 7530.364010
Step reduced to 0.0025
New scale = 1.070000000000001
==============================
Iteration 3
Current scale = 1.070000000000001
Pressure = -2371.318840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.070000000000001
==============================
Iteration 1
Current scale = 1.070000000000001
Pressure = 5811.318580
New scale = 1.080000000000001
==============================
Iteration 2
Current scale = 1.080000000000001
Pressure = -31288.644900
Step reduced to 0.005
New scale = 1.075000000000001
==============================
Iteration 3
Current scale = 1.075000000000001
Pressure = -4582.565241
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.075000000000001
==============================
Iteration 1
Current scale = 1.075000000000001
Pressure = -4444.311840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 8 | 0 | 8
3400 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3500.07 K
Uncertainty = 51.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3499.8956271195070 51.318361392942144
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 8 0 8
3400 4 0 4
3600 0 4 4
current fit
1 3499.8956271195070 51.318361392942144
possibilities:
current fit
0 3499.8956271195070 51.318361392942144
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3500.0000000000000 K
next job: 8 MD duplicate(s) at 3400.0000000000000 K
3400, 3400, 4
Adaptive temp step = 100
3400
3600, 3600, 4
Adaptive temp step = 100
3600
3500, 3500, 4
Adaptive temp step = 100
3500
Start running job (temp, id) 3500 1000 ...
Using closest available scale or default: 1.071250000000001
==============================
Iteration 1
Current scale = 1.071250000000001
Pressure = -3876.606850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3500 1100 ...
Using scale from current temperature folder: 1.071250000000001
==============================
Iteration 1
Current scale = 1.071250000000001
Pressure = -2077.767700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3500 1200 ...
Using scale from current temperature folder: 1.071250000000001
==============================
Iteration 1
Current scale = 1.071250000000001
Pressure = 11059.824530
New scale = 1.081250000000001
==============================
Iteration 2
Current scale = 1.081250000000001
Pressure = -5350.500196
Step reduced to 0.005
New scale = 1.076250000000001
==============================
Iteration 3
Current scale = 1.076250000000001
Pressure = -2995.106030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3500 1300 ...
Using scale from current temperature folder: 1.076250000000001
==============================
Iteration 1
Current scale = 1.076250000000001
Pressure = 3685.114520
Converged!
Now running full trajectory...
Completed!
==============================
3400, 3400, 8
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1400 ...
Using scale from current temperature folder: 1.071250000000001
==============================
Iteration 1
Current scale = 1.071250000000001
Pressure = 2496.234481
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1500 ...
Using scale from current temperature folder: 1.071250000000001
==============================
Iteration 1
Current scale = 1.071250000000001
Pressure = -6094.627280
Step reduced to 0.005
New scale = 1.066250000000001
==============================
Iteration 2
Current scale = 1.066250000000001
Pressure = 10962.065180
Step reduced to 0.0025
New scale = 1.068750000000001
==============================
Iteration 3
Current scale = 1.068750000000001
Pressure = 213.829260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1600 ...
Using scale from current temperature folder: 1.068750000000001
==============================
Iteration 1
Current scale = 1.068750000000001
Pressure = -7343.926454
Step reduced to 0.005
New scale = 1.063750000000001
==============================
Iteration 2
Current scale = 1.063750000000001
Pressure = 9656.744410
Step reduced to 0.0025
New scale = 1.066250000000001
==============================
Iteration 3
Current scale = 1.066250000000001
Pressure = 9010.795250
New scale = 1.068750000000001
==============================
Iteration 4
Current scale = 1.068750000000001
Pressure = -995.837210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1700 ...
Using scale from current temperature folder: 1.068750000000001
==============================
Iteration 1
Current scale = 1.068750000000001
Pressure = 6249.815820
New scale = 1.078750000000001
==============================
Iteration 2
Current scale = 1.078750000000001
Pressure = -8718.704928
Step reduced to 0.005
New scale = 1.073750000000001
==============================
Iteration 3
Current scale = 1.073750000000001
Pressure = -11829.889854
New scale = 1.0687500000000012
==============================
Iteration 4
Current scale = 1.0687500000000012
Pressure = 2055.551140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 8 | 0 | 8
3400 | 8 | 0 | 8
3500 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3522.24 K
Uncertainty = 26.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3522.2446248877181 26.442482340415776
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 8 0 8
3400 8 0 8
3500 3 1 4
3600 0 4 4
current fit
1 3522.2446248877181 26.442482340415776
possibilities:
current fit
0 3522.2446248877181 26.442482340415776
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 -8.902964 0.127647 995.296134 18.743026 1930.989837 -0.00000024 down 4.710e-08
1500/1 -8.832744 0.190939 1488.799300 19.002905 632.644769 0.00000009 up 3.560e-08
2000/1 -8.744828 0.260597 2031.939760 19.325880 2530.290448 -0.00000221 down 1.950e-08
2800/1 -8.611698 0.361022 2814.981045 19.760545 4218.590555 -0.00000266 down 1.180e-08
3200/1 -8.461031 0.412576 3216.960500 20.638057 -10633.959741 -0.00000601 down 4.960e-08
3200/2 -8.400533 0.413157 3221.485725 20.936438 3026.838746 0.00001064 up 5.280e-07
3200/3 -8.438966 0.415667 3241.060350 20.869682 -9553.556807 0.00000224 up 2.260e-07
3200/4 -8.402360 0.404687 3155.444255 20.895032 -812.407444 0.00000598 up 3.510e-07
3200/5 -8.370413 0.408061 3181.751370 21.176507 3589.655620 0.00000322 up 5.700e-07
3200/6 -8.416506 0.409596 3193.722440 20.937978 -2932.852349 -0.00000268 down 1.300e-07
3200/7 -8.420616 0.404114 3150.980415 20.851224 -584.501379 -0.00000365 down 6.560e-07
3200/8 -8.409782 0.409672 3194.316565 20.671469 7470.356733 0.00000009 up 5.310e-07
3400/1 -8.410848 0.439382 3425.971355 20.978954 -1886.601435 0.00000221 up 2.000e-08
3400/2 -8.395027 0.439587 3427.567310 21.011180 2396.332376 0.00000580 up 2.420e-07
3400/3 -8.309556 0.433071 3376.761655 21.461565 -1068.564041 0.00000111 up 1.820e-07
3400/4 -8.203456 0.428647 3342.272710 22.418366 4185.272216 0.00001116 up 1.230e-06
3400/5 -8.249992 0.432127 3369.399675 21.773824 10176.012305 0.00002218 up 1.220e-06
3400/6 -8.335962 0.432441 3371.849940 21.543745 -3755.309690 0.00000866 up 4.350e-08
3400/7 -8.300625 0.435107 3392.640380 21.452029 11590.731515 0.00001385 up 6.970e-07
3400/8 -8.318052 0.424396 3309.124745 21.280565 3652.674842 0.00001684 up 5.290e-07
3500/1 -8.283084 0.448914 3500.297015 21.624430 4930.788909 0.00001208 up 1.410e-07
3500/2 -8.287957 0.435685 3397.148660 21.710718 6279.743923 0.00001285 up 2.770e-07
3500/3 -8.110649 0.434018 3384.145415 22.274251 19230.216440 0.00003140 up 3.600e-05
3500/4 -8.305853 0.445662 3474.941985 21.550125 2705.444932 0.00000754 up 2.790e-07
3600/1 -8.180863 0.453422 3535.443120 21.831828 23457.987350 0.00003353 up 1.110e-05
3600/2 -8.098063 0.467164 3642.591950 22.402557 24616.273145 0.00003038 up 6.630e-05
3600/3 -8.112504 0.454399 3543.060245 22.255216 21784.335510 0.00003614 up 3.360e-05
3600/4 -8.087295 0.458855 3577.808725 22.816035 19469.659835 0.00002144 up 7.100e-05
500/1 -8.968268 0.064049 499.408079 18.552611 -1240.929220 0.00000011 up 1.240e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 24
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 8 | 0 | 8
3400 | 8 | 0 | 8
3500 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3522.26 K
Uncertainty = 26.38 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/84a2952d-161a-4e75-b86e-f32663e94454/C16N16Th32/Dir_lammps/cost_table.out
Collected 102 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 29
Total log files (incl. subruns) = 102
Total wall time = 10:50:09
Total seconds = 39009
Total GPU hours = 10.84
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 3522.264841916723
STD_LMP = 26.38183539473699
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.29135881
PBE_energy_eV_per_atom = -8.38947596
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.10016438
PBE_energy_eV_per_atom = -8.21378829
DH_LMP_raw_PBE = 0.19119443 eV/atom
DH_LMP_PBE = 0.17584547 eV/atom
DH_PBE = 0.16033871 eV/atom
Cp_solid_PBE = 2.29967042e-04 eV/atom/K
Cp_liquid_PBE = -2.89687500e-05 eV/atom/K
Cp_avg_PBE = 1.00499146e-04 eV/atom/K
DeltaT_PBE = 152.73 K
DH_raw_PBE = 0.17568767 eV/atom
MT_PBE = 3211.65731595 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Th 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.