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/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps
['C', 'N', 'U']
elements: ['C', 'N', 'U']
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 = 8082.316750
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -34026.214400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -14210.046300
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8082.333240
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -3512.168856
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 15438.709230
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -27514.207200
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -6966.417910
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 15438.795980
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = 4175.600119
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000003
==============================
Iteration 1
Current scale = 1.0050000000000003
Pressure = 20816.123800
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = -19708.949750
Step reduced to 0.005
New scale = 1.0100000000000005
==============================
Iteration 3
Current scale = 1.0100000000000005
Pressure = -872.182495
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000005
==============================
Iteration 1
Current scale = 1.0100000000000005
Pressure = 21080.077800
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -11785.514796
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 3
Current scale = 1.0150000000000006
Pressure = 6133.931524
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = -3594.258480
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/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 = 6615.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6604.5650175036908
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 27905.391800
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 15522.353020
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -13940.446230
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -8444.680650
New scale = 1.0275000000000007
==============================
Iteration 5
Current scale = 1.0275000000000007
Pressure = 3850.498420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/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 = 9729.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9746.4030174462769
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: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 51201.500340
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 21758.049850
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = 4417.256140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/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 = 14306.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14317.451481243175
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: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -25434.227510
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 3905.358700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
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 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14354.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14384.005324352200
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 19128.619900
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -24125.835400
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -4637.285881
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 682.083940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 2567.611100
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 4742.439451
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 4039.281964
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -6114.258721
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 9904.973630
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = -2884.676250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.95 K
Uncertainty = 309.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.9634165656494 307.26189520550264
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 11745.558382
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -17644.196566
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 993.339867
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.02 K
Uncertainty = 184.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.8226987704920 183.10426100498145
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 2186.322268
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -34.232020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 4152.275740
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.38 K
Uncertainty = 115.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.4370621713979 115.88916024149528
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.4370621713979 115.88916024149528
possibilities:
current fit
0 2879.4370621713979 115.88916024149528
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 -10.623087 0.128405 1001.206049 14.944777 737.937640 -0.00000005 down 5.830e-09
1500/1 -10.546282 0.193101 1505.660280 15.110114 -2199.273767 0.00000047 up 1.860e-08
2000/1 -10.436439 0.256710 2001.631850 15.356949 1366.306393 -0.00000218 down 6.860e-08
2400/1 -10.332407 0.306751 2391.818880 15.698123 -461.058093 -0.00000705 down 3.860e-08
2400/2 -10.358158 0.312856 2439.417040 15.554590 2829.019160 -0.00000747 down 8.080e-08
2400/3 -10.367695 0.305981 2385.814470 15.560315 -495.795251 -0.00000232 down 2.470e-10
2400/4 -10.357749 0.305273 2380.293615 15.546910 1761.739763 -0.00000575 down 2.940e-07
2800/1 -10.245566 0.359476 2802.927450 15.976121 -1954.533561 -0.00000175 down 4.830e-08
2800/2 -9.976418 0.345238 2691.904245 16.627283 6892.002105 0.00001990 up 3.000e-05
2800/3 -10.263497 0.359835 2805.726300 15.787866 10393.060645 -0.00000316 down 1.310e-07
2800/4 -10.245538 0.360303 2809.376045 16.016426 -4718.170261 -0.00001046 down 3.320e-08
3200/1 -9.838087 0.410059 3197.330405 17.528956 -1312.032268 0.00000308 up 7.500e-05
3200/2 -9.825379 0.413382 3223.244470 17.468316 -2750.686737 0.00000538 up 7.160e-05
3200/3 -9.835390 0.409670 3194.299550 17.633094 -2902.709968 0.00000652 up 9.700e-05
3200/4 -9.834119 0.408832 3187.769095 17.576803 -2142.833655 0.00000901 up 1.010e-04
3600/1 -9.752743 0.450628 3513.661780 17.984068 2089.015029 0.00000338 up 7.380e-05
500/1 -10.692776 0.064035 499.299008 14.744965 3820.185367 -0.00000001 down 2.270e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.07 K
Uncertainty = 114.37 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 60
Total wall time = 7:13:20
Total seconds = 26000
Total GPU hours = 7.22
====================================
/projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps
['C', 'N', 'U']
elements: ['C', 'N', 'U']
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/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2878.50 K
Uncertainty = 114.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2878.9093663132221 114.91961391097534
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2878.9093663132221 114.91961391097534
possibilities:
current fit
0 2878.9093663132221 114.91961391097534
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -32046.581400
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = -3540.350150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 2365.086742
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 980.314870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 5240.593630
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = -14268.943276
Step reduced to 0.005
New scale = 1.0400000000000011
==============================
Iteration 3
Current scale = 1.0400000000000011
Pressure = 678.160740
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = -14484.182834
Step reduced to 0.005
New scale = 1.027500000000001
==============================
Iteration 2
Current scale = 1.027500000000001
Pressure = 4559.395419
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.027500000000001
==============================
Iteration 1
Current scale = 1.027500000000001
Pressure = 11508.169070
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = -12362.783680
Step reduced to 0.005
New scale = 1.032500000000001
==============================
Iteration 3
Current scale = 1.032500000000001
Pressure = 1307.389080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = -13266.696500
Step reduced to 0.005
New scale = 1.0275000000000012
==============================
Iteration 2
Current scale = 1.0275000000000012
Pressure = 15665.850560
Step reduced to 0.0025
New scale = 1.0300000000000011
==============================
Iteration 3
Current scale = 1.0300000000000011
Pressure = 5895.466002
New scale = 1.032500000000001
==============================
Iteration 4
Current scale = 1.032500000000001
Pressure = -16681.471910
Step reduced to 0.00125
New scale = 1.031250000000001
==============================
Iteration 5
Current scale = 1.031250000000001
Pressure = 6086.509840
Step reduced to 0.000625
New scale = 1.0318750000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0318750000000012
==============================
Iteration 1
Current scale = 1.0318750000000012
Pressure = -3763.964890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 7 | 1 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2858.74 K
Uncertainty = 44.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2858.5590564760437 44.797121495307422
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 7 1 8
3000 0 4 4
3200 0 4 4
3600 0 1 1
current fit
1 2858.5590564760437 44.797121495307422
possibilities:
current fit
0 2858.5590564760437 44.797121495307422
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 -10.623087 0.128405 1001.206049 14.944777 737.937640 -0.00000005 down 5.830e-09
1500/1 -10.546282 0.193101 1505.660280 15.110114 -2199.273767 0.00000047 up 1.860e-08
2000/1 -10.436439 0.256710 2001.631850 15.356949 1366.306393 -0.00000218 down 6.860e-08
2400/1 -10.332407 0.306751 2391.818880 15.698123 -461.058093 -0.00000705 down 3.860e-08
2400/2 -10.358158 0.312856 2439.417040 15.554590 2829.019160 -0.00000747 down 8.080e-08
2400/3 -10.367695 0.305981 2385.814470 15.560315 -495.795251 -0.00000232 down 2.470e-10
2400/4 -10.357749 0.305273 2380.293615 15.546910 1761.739763 -0.00000575 down 2.940e-07
2800/1 -10.245566 0.359476 2802.927450 15.976121 -1954.533561 -0.00000175 down 4.830e-08
2800/2 -9.976418 0.345238 2691.904245 16.627283 6892.002105 0.00001990 up 3.000e-05
2800/3 -10.263497 0.359835 2805.726300 15.787866 10393.060645 -0.00000316 down 1.310e-07
2800/4 -10.245538 0.360303 2809.376045 16.016426 -4718.170261 -0.00001046 down 3.320e-08
2800/5 -10.279341 0.356261 2777.853570 15.885282 -56.662990 -0.00000628 down 3.340e-07
2800/6 -10.138502 0.366169 2855.111710 16.065792 10283.523885 0.00001900 up 1.350e-06
2800/7 -10.235151 0.364139 2839.287475 16.011389 -1356.532616 -0.00000891 down 1.870e-07
2800/8 -10.302986 0.355667 2773.225195 15.633463 11025.167040 -0.00000256 down 3.590e-08
3000/1 -9.930533 0.372710 2906.113015 16.518835 13821.435695 0.00004576 up 2.130e-05
3000/2 -9.907264 0.381808 2977.050115 16.907978 17225.215860 0.00002547 up 4.920e-05
3000/3 -9.882666 0.377434 2942.947250 17.008589 10958.669710 0.00002570 up 4.110e-05
3000/4 -9.881130 0.384159 2995.387865 17.027863 7087.262850 0.00002457 up 4.250e-05
3200/1 -9.838087 0.410059 3197.330405 17.528956 -1312.032268 0.00000308 up 7.500e-05
3200/2 -9.825379 0.413382 3223.244470 17.468316 -2750.686737 0.00000538 up 7.160e-05
3200/3 -9.835390 0.409670 3194.299550 17.633094 -2902.709968 0.00000652 up 9.700e-05
3200/4 -9.834119 0.408832 3187.769095 17.576803 -2142.833655 0.00000901 up 1.010e-04
3600/1 -9.752743 0.450628 3513.661780 17.984068 2089.015029 0.00000338 up 7.380e-05
500/1 -10.692776 0.064035 499.299008 14.744965 3820.185367 -0.00000001 down 2.270e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 7 | 1 | 8
3000 | 0 | 4 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2858.94 K
Uncertainty = 45.04 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/40a6a644-f967-4194-b73d-6769af636382/C16N16U32/Dir_lammps/cost_table.out
Collected 86 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 86
Total wall time = 10:46:04
Total seconds = 38764
Total GPU hours = 10.77
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2858.938908279195
STD_LMP = 45.04250714154894
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.24166953
PBE_energy_eV_per_atom = -10.33880947
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.88585703
PBE_energy_eV_per_atom = -9.99864715
DH_LMP_raw_PBE = 0.35581250 eV/atom
DH_LMP_PBE = 0.32543777 eV/atom
DH_PBE = 0.30978759 eV/atom
Cp_solid_PBE = 1.92681199e-04 eV/atom/K
Cp_liquid_PBE = 1.87002930e-04 eV/atom/K
Cp_avg_PBE = 1.89842064e-04 eV/atom/K
DeltaT_PBE = 160.00 K
DH_raw_PBE = 0.34016232 eV/atom
MT_PBE = 2721.45365148 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N U 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.