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/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps
['C', 'N', 'Er']
elements: ['C', 'N', 'Er']
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 = 33617.454000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -6396.833640
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 13146.967260
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 3195.779233
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 23641.943100
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -13557.131400
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 4039.888230
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 34150.046300
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -1459.545337
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 20862.066110
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -4568.452121
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 6621.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.4916812516485
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 55712.123400
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 14046.500470
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = 2662.351083
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 9721.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9744.7423117772014
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 37038.177200
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 28842.751660
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 13389.675830
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = -13774.483092
Step reduced to 0.005
New scale = 1.0775000000000003
==============================
Iteration 5
Current scale = 1.0775000000000003
Pressure = 4611.379130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 14281.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14287.388881314311
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: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -17826.792534
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -4613.791632
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 13768.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13771.746608592237
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: 1.0725000000000005
==============================
Iteration 1
Current scale = 1.0725000000000005
Pressure = -36018.559500
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = -2760.510020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 41.231050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 8652.443860
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = -5829.597921
Step reduced to 0.005
New scale = 1.0725000000000007
==============================
Iteration 3
Current scale = 1.0725000000000007
Pressure = 8202.120920
Step reduced to 0.0025
New scale = 1.0750000000000006
==============================
Iteration 4
Current scale = 1.0750000000000006
Pressure = -7299.080050
Step reduced to 0.00125
New scale = 1.0737500000000006
==============================
Iteration 5
Current scale = 1.0737500000000006
Pressure = 304.030920
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: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 2279.955940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -4347.530270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 4433.502440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 3398.88 K
Uncertainty = 107.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.2945963688908 107.38928760437695
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 3399.2945963688908 107.38928760437695
possibilities:
current fit
0 3399.2945963688908 107.38928760437695
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 -7.404139 0.126363 985.285954 15.436555 1597.780322 0.00000004 up 3.070e-08
1500/1 -7.395296 0.194696 1518.090540 16.371698 -10154.974580 0.00000142 up 1.370e-08
2000/1 -7.334373 0.255790 1994.457480 16.785110 -6344.957780 -0.00000066 down 3.710e-08
2800/1 -7.143506 0.360184 2808.449075 17.895324 -8483.148686 0.00000385 up 3.350e-07
3200/1 -7.046321 0.412352 3215.209330 18.560410 -290.840875 -0.00000803 down 3.660e-07
3200/2 -7.044290 0.406706 3171.192230 18.368147 4007.978824 0.00000424 up 2.680e-07
3200/3 -7.044193 0.401962 3134.202775 18.288467 5981.089526 0.00000268 up 1.750e-07
3200/4 -7.028104 0.407302 3175.833360 18.686945 -1180.226205 -0.00000093 down 8.830e-07
3600/1 -6.737867 0.447994 3493.122190 19.536845 21770.257135 0.00003260 up 3.620e-05
3600/2 -6.718307 0.453483 3535.924655 20.074165 17066.919620 0.00002531 up 5.840e-05
3600/3 -6.700815 0.458730 3576.836470 20.222242 17176.787929 0.00001852 up 5.940e-05
3600/4 -6.740038 0.460680 3592.036255 19.892162 24286.167470 0.00001335 up 4.400e-05
500/1 -7.472964 0.063621 496.068178 15.218181 -1378.779061 0.00000010 up 4.190e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 3398.51 K
Uncertainty = 107.83 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/cost_table.out
Collected 45 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 45
Total wall time = 5:11:38
Total seconds = 18698
Total GPU hours = 5.19
====================================
/projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps
['C', 'N', 'Er']
elements: ['C', 'N', 'Er']
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/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/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 = 3399.01 K
Uncertainty = 107.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.7584263606113 107.46344122803927
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 3398.7584263606113 107.46344122803927
possibilities:
current fit
0 3398.7584263606113 107.46344122803927
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: 1.0737500000000006
==============================
Iteration 1
Current scale = 1.0737500000000006
Pressure = -3740.426014
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0737500000000006
==============================
Iteration 1
Current scale = 1.0737500000000006
Pressure = -2386.081378
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0737500000000006
==============================
Iteration 1
Current scale = 1.0737500000000006
Pressure = 3882.144230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0737500000000006
==============================
Iteration 1
Current scale = 1.0737500000000006
Pressure = -14146.847580
Step reduced to 0.005
New scale = 1.0687500000000008
==============================
Iteration 2
Current scale = 1.0687500000000008
Pressure = 6714.805210
Step reduced to 0.0025
New scale = 1.0712500000000007
==============================
Iteration 3
Current scale = 1.0712500000000007
Pressure = 1524.061590
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: 1.0737500000000006
==============================
Iteration 1
Current scale = 1.0737500000000006
Pressure = -20015.215650
Step reduced to 0.005
New scale = 1.0687500000000008
==============================
Iteration 2
Current scale = 1.0687500000000008
Pressure = 4712.713450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0687500000000008
==============================
Iteration 1
Current scale = 1.0687500000000008
Pressure = 3631.082280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0687500000000008
==============================
Iteration 1
Current scale = 1.0687500000000008
Pressure = -8981.623200
Step reduced to 0.005
New scale = 1.0637500000000009
==============================
Iteration 2
Current scale = 1.0637500000000009
Pressure = 10724.528120
Step reduced to 0.0025
New scale = 1.0662500000000008
==============================
Iteration 3
Current scale = 1.0662500000000008
Pressure = 9769.532460
New scale = 1.0687500000000008
==============================
Iteration 4
Current scale = 1.0687500000000008
Pressure = -9869.819920
Step reduced to 0.00125
New scale = 1.0675000000000008
==============================
Iteration 5
Current scale = 1.0675000000000008
Pressure = -3031.321105
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = -3891.329770
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 16
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 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3443.44 K
Uncertainty = 54.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3443.6856447133327 54.155213508008728
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 3 1 4
3600 0 4 4
current fit
1 3443.6856447133327 54.155213508008728
possibilities:
current fit
0 3443.6856447133327 54.155213508008728
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
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
3200, 3200, 4
Adaptive temp step = 100
3200
3400, 3400, 4
Adaptive temp step = 100
3400
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: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = 478.105532
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3500 1100 ...
Using scale from current temperature folder: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = 13830.529967
New scale = 1.0812500000000007
==============================
Iteration 2
Current scale = 1.0812500000000007
Pressure = -18276.761720
Step reduced to 0.005
New scale = 1.0762500000000008
==============================
Iteration 3
Current scale = 1.0762500000000008
Pressure = 5626.905100
Step reduced to 0.0025
New scale = 1.0787500000000008
==============================
Iteration 4
Current scale = 1.0787500000000008
Pressure = 8883.905670
New scale = 1.0812500000000007
==============================
Iteration 5
Current scale = 1.0812500000000007
Pressure = -2169.802820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3500 1200 ...
Using scale from current temperature folder: 1.0812500000000007
==============================
Iteration 1
Current scale = 1.0812500000000007
Pressure = -6959.065780
Step reduced to 0.005
New scale = 1.0762500000000008
==============================
Iteration 2
Current scale = 1.0762500000000008
Pressure = 1385.088270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3500 1300 ...
Using scale from current temperature folder: 1.0762500000000008
==============================
Iteration 1
Current scale = 1.0762500000000008
Pressure = -8191.255630
Step reduced to 0.005
New scale = 1.071250000000001
==============================
Iteration 2
Current scale = 1.071250000000001
Pressure = 9202.154670
Step reduced to 0.0025
New scale = 1.0737500000000009
==============================
Iteration 3
Current scale = 1.0737500000000009
Pressure = 11792.065880
New scale = 1.0762500000000008
==============================
Iteration 4
Current scale = 1.0762500000000008
Pressure = 3019.994321
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: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = 194.434360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1500 ...
Using scale from current temperature folder: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = 232.465210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1600 ...
Using scale from current temperature folder: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = -5073.206071
Step reduced to 0.005
New scale = 1.0662500000000008
==============================
Iteration 2
Current scale = 1.0662500000000008
Pressure = 10528.899350
Step reduced to 0.0025
New scale = 1.0687500000000008
==============================
Iteration 3
Current scale = 1.0687500000000008
Pressure = 17536.522970
New scale = 1.0712500000000007
==============================
Iteration 4
Current scale = 1.0712500000000007
Pressure = 1575.867430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1700 ...
Using scale from current temperature folder: 1.0712500000000007
==============================
Iteration 1
Current scale = 1.0712500000000007
Pressure = 3262.485780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 19
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
2800 | 1 | 0 | 1
3200 | 8 | 0 | 8
3400 | 5 | 3 | 8
3500 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3431.08 K
Uncertainty = 39.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3431.1658260390896 39.475185199904480
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 5 3 8
3500 1 3 4
3600 0 4 4
current fit
1 3431.1658260390896 39.475185199904480
possibilities:
current fit
1 3431.2445948027103 39.450815081133804
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 -7.404139 0.126363 985.285954 15.436555 1597.780322 0.00000004 up 3.070e-08
1500/1 -7.395296 0.194696 1518.090540 16.371698 -10154.974580 0.00000142 up 1.370e-08
2000/1 -7.334373 0.255790 1994.457480 16.785110 -6344.957780 -0.00000066 down 3.710e-08
2800/1 -7.143506 0.360184 2808.449075 17.895324 -8483.148686 0.00000385 up 3.350e-07
3200/1 -7.046321 0.412352 3215.209330 18.560410 -290.840875 -0.00000803 down 3.660e-07
3200/2 -7.044290 0.406706 3171.192230 18.368147 4007.978824 0.00000424 up 2.680e-07
3200/3 -7.044193 0.401962 3134.202775 18.288467 5981.089526 0.00000268 up 1.750e-07
3200/4 -7.028104 0.407302 3175.833360 18.686945 -1180.226205 -0.00000093 down 8.830e-07
3200/5 -6.998764 0.407674 3178.738220 18.761054 -3426.693585 -0.00000468 down 2.720e-06
3200/6 -7.047605 0.410504 3200.799875 18.372988 2810.127507 -0.00000278 down 3.320e-07
3200/7 -7.027166 0.412156 3213.681985 18.652071 -2324.141809 0.00000033 up 5.100e-07
3200/8 -7.035531 0.403909 3149.378860 18.331375 1704.076381 0.00000222 up 9.310e-07
3400/1 -6.803335 0.440830 3437.261640 19.206345 22723.394455 0.00003295 up 7.480e-05
3400/2 -6.943418 0.427900 3336.445685 18.933911 9063.600976 0.00000773 up 7.800e-07
3400/3 -6.979815 0.432566 3372.827045 18.558288 946.799856 0.00000686 up 4.150e-08
3400/4 -6.956330 0.436788 3405.749270 18.886579 5786.773978 0.00000024 up 2.340e-06
3400/5 -6.936974 0.439755 3428.877450 19.084288 4723.351326 0.00000603 up 1.660e-06
3400/6 -6.783307 0.432220 3370.124795 19.505110 18642.024634 0.00002301 up 4.970e-05
3400/7 -6.966412 0.431705 3366.116290 18.689509 8669.127914 0.00000856 up 1.630e-06
3400/8 -6.911538 0.428474 3340.917920 18.870811 13187.696770 0.00001224 up 7.950e-06
3500/1 -6.861309 0.445128 3470.773395 19.149408 10015.135351 0.00001403 up 2.670e-06
3500/2 -6.762462 0.444423 3465.276240 20.380156 13652.496780 0.00000793 up 8.660e-05
3500/3 -6.787116 0.442275 3448.530770 19.529677 21393.158101 0.00002443 up 4.850e-05
3500/4 -6.784950 0.452846 3530.952490 19.644873 17880.663340 0.00001650 up 4.600e-05
3600/1 -6.737867 0.447994 3493.122190 19.536845 21770.257135 0.00003260 up 3.620e-05
3600/2 -6.718307 0.453483 3535.924655 20.074165 17066.919620 0.00002531 up 5.840e-05
3600/3 -6.700815 0.458730 3576.836470 20.222242 17176.787929 0.00001852 up 5.940e-05
3600/4 -6.740038 0.460680 3592.036255 19.892162 24286.167470 0.00001335 up 4.400e-05
500/1 -7.472964 0.063621 496.068178 15.218181 -1378.779061 0.00000010 up 4.190e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 19
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
2800 | 1 | 0 | 1
3200 | 8 | 0 | 8
3400 | 5 | 3 | 8
3500 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3431.39 K
Uncertainty = 39.63 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/489855dc-5fc5-4296-a289-094396efa4bd/C16N16Er32/Dir_lammps/cost_table.out
Collected 95 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 29
Total log files (incl. subruns) = 95
Total wall time = 11:33:33
Total seconds = 41613
Total GPU hours = 11.56
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3431.3850327550654
STD_LMP = 39.63215885064171
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.92581694
PBE_energy_eV_per_atom = -8.62100513
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.81323984
PBE_energy_eV_per_atom = -8.53832420
DH_LMP_raw_PBE = 0.11257709 eV/atom
DH_LMP_PBE = 0.11257709 eV/atom
DH_PBE = 0.08268093 eV/atom
Cp_solid_PBE = 2.02685109e-04 eV/atom/K
Cp_liquid_PBE = 3.76644727e-04 eV/atom/K
Cp_avg_PBE = 2.89664918e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.08268093 eV/atom
MT_PBE = 2520.14051093 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Er 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.