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:
-2.1096030321306299E-002 -4.7059699804883996E-003 9.4213385743015809
-9.4309461693419507 3.3899078065640097E-002 2.1194963190101501E-002
3.3779831804195901E-002 -9.4358034035294569 4.6942733308718999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.421 9.431 9.436 90.411 89.943 89.743
In UNIT-cell, number of atoms: 28 32 total: 60
Inverse Matrix is:
2.3873610381507123E-004 -0.10603579860230748 -3.8106339712048028E-004
5.3660168503716336E-005 -3.7972250516738197E-004 -0.10598070794818952
0.10614259120619268 -2.3762243204749706E-004 -5.3790759253405811E-005
In SUPER-cell, number of atoms: 28 32 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [28, 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 = -2299.525664
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 18692.787730
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -31222.986400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8019.735614
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 18692.786380
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5142.833560
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 10963.985550
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -34327.151400
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -12608.199270
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 10963.982980
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = -1318.944333
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 23272.735500
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -23531.392900
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -1423.127050
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 = 6641.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6605.1422788027494
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 25810.818100
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -21055.054070
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 4044.334870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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 = 9746.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9746.1099864573916
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 25910.335200
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -7128.061526
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 10527.531670
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = 978.773700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12759.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12753.508883334091
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 57096.280100
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 28384.521500
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 195.222820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17720.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17792.263752662653
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -44279.342510
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -30237.900790
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -14606.681460
New scale = 1.030000000000001
==============================
Iteration 4
Current scale = 1.030000000000001
Pressure = -3239.808330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16690.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16713.093671500214
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.030000000000001
==============================
Iteration 1
Current scale = 1.030000000000001
Pressure = 8903.983372
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = -18274.916880
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = -5083.992485
New scale = 1.0300000000000011
==============================
Iteration 4
Current scale = 1.0300000000000011
Pressure = 8537.899690
Step reduced to 0.0025
New scale = 1.032500000000001
==============================
Iteration 5
Current scale = 1.032500000000001
Pressure = 1341.948612
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.032500000000001
==============================
Iteration 1
Current scale = 1.032500000000001
Pressure = 7458.995650
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = -17997.665740
Step reduced to 0.005
New scale = 1.0375000000000012
==============================
Iteration 3
Current scale = 1.0375000000000012
Pressure = -11364.963610
New scale = 1.0325000000000013
==============================
Iteration 4
Current scale = 1.0325000000000013
Pressure = 6060.088970
Step reduced to 0.0025
New scale = 1.0350000000000013
==============================
Iteration 5
Current scale = 1.0350000000000013
Pressure = 187.612845
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0350000000000013
==============================
Iteration 1
Current scale = 1.0350000000000013
Pressure = 4503.257760
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 475.301100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -5219.892379
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 10343.474010
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 9343.232800
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -264.960070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 12598.874560
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = 1395.751500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4198.76 K
Uncertainty = 106.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.2393554696591 106.63982168984984
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4199.2393554696591 106.63982168984984
possibilities:
current fit
0 4199.2393554696591 106.63982168984984
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 -9.516103 0.124941 974.709033 14.399726 -2921.318987 0.00000104 up 1.290e-08
1500/1 -9.451510 0.194197 1514.997305 14.538495 -1316.824786 -0.00000084 down 2.460e-08
2000/1 -9.373132 0.252485 1969.724475 14.704419 1558.323249 0.00000095 up 8.900e-10
2800/1 -9.224665 0.348906 2721.936830 15.097729 2739.080623 0.00000592 up 2.920e-08
3600/1 -9.083679 0.459407 3583.990570 15.634547 -13148.450465 0.00000061 up 9.460e-08
4000/1 -8.955506 0.517756 4039.192365 15.803739 10366.729110 0.00001927 up 4.750e-07
4000/2 -8.924050 0.506668 3952.691540 15.964845 2694.391045 0.00000896 up 3.320e-07
4000/3 -8.956122 0.519458 4052.471435 16.070658 -15394.851915 -0.00000465 down 1.350e-07
4000/4 -8.984322 0.517286 4035.524945 15.758420 3281.510694 0.00000542 up 9.940e-08
4400/1 -8.264769 0.564304 4402.335075 17.673760 13514.791267 0.00001828 up 1.270e-04
4400/2 -8.279087 0.563012 4392.249545 17.205444 27856.318195 0.00005936 up 1.340e-04
4400/3 -8.268361 0.563812 4398.493410 17.401890 21934.426980 0.00004586 up 1.110e-04
4400/4 -8.253873 0.570115 4447.664105 17.907852 4211.581434 0.00001226 up 1.410e-04
500/1 -9.587719 0.064452 502.812396 14.191870 363.706065 -0.00000001 down 9.130e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.09 K
Uncertainty = 106.67 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 60
Total wall time = 6:13:42
Total seconds = 22422
Total GPU hours = 6.23
====================================
/projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [28, 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/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.51 K
Uncertainty = 106.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4198.9769408408119 106.76306413377011
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4198.9769408408119 106.76306413377011
possibilities:
current fit
0 4198.9769408408119 106.76306413377011
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0350000000000013
==============================
Iteration 1
Current scale = 1.0350000000000013
Pressure = -8039.829526
Step reduced to 0.005
New scale = 1.0300000000000014
==============================
Iteration 2
Current scale = 1.0300000000000014
Pressure = 9905.923490
Step reduced to 0.0025
New scale = 1.0325000000000013
==============================
Iteration 3
Current scale = 1.0325000000000013
Pressure = -1228.691350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 1936.776460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 5329.663120
New scale = 1.0425000000000013
==============================
Iteration 2
Current scale = 1.0425000000000013
Pressure = -29075.533300
Step reduced to 0.005
New scale = 1.0375000000000014
==============================
Iteration 3
Current scale = 1.0375000000000014
Pressure = -9786.183250
New scale = 1.0325000000000015
==============================
Iteration 4
Current scale = 1.0325000000000015
Pressure = 5859.540020
Step reduced to 0.0025
New scale = 1.0350000000000015
==============================
Iteration 5
Current scale = 1.0350000000000015
Pressure = -4317.531462
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.0350000000000015
==============================
Iteration 1
Current scale = 1.0350000000000015
Pressure = 12618.347463
New scale = 1.0450000000000015
==============================
Iteration 2
Current scale = 1.0450000000000015
Pressure = -12167.322134
Step reduced to 0.005
New scale = 1.0400000000000016
==============================
Iteration 3
Current scale = 1.0400000000000016
Pressure = -5156.326750
New scale = 1.0350000000000017
==============================
Iteration 4
Current scale = 1.0350000000000017
Pressure = 12730.176070
Step reduced to 0.0025
New scale = 1.0375000000000016
==============================
Iteration 5
Current scale = 1.0375000000000016
Pressure = 5034.619220
New scale = 1.0400000000000016
Now running full trajectory...
Completed!
==============================
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.0350000000000013
==============================
Iteration 1
Current scale = 1.0350000000000013
Pressure = -5155.595820
Step reduced to 0.005
New scale = 1.0300000000000014
==============================
Iteration 2
Current scale = 1.0300000000000014
Pressure = 9784.517715
Step reduced to 0.0025
New scale = 1.0325000000000013
==============================
Iteration 3
Current scale = 1.0325000000000013
Pressure = 1098.340496
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = -17742.599130
Step reduced to 0.005
New scale = 1.0275000000000014
==============================
Iteration 2
Current scale = 1.0275000000000014
Pressure = 2799.829388
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.0275000000000014
==============================
Iteration 1
Current scale = 1.0275000000000014
Pressure = 5769.579880
New scale = 1.0375000000000014
==============================
Iteration 2
Current scale = 1.0375000000000014
Pressure = -20758.590980
Step reduced to 0.005
New scale = 1.0325000000000015
==============================
Iteration 3
Current scale = 1.0325000000000015
Pressure = -7925.707280
New scale = 1.0275000000000016
==============================
Iteration 4
Current scale = 1.0275000000000016
Pressure = 5735.335720
Step reduced to 0.0025
New scale = 1.0300000000000016
==============================
Iteration 5
Current scale = 1.0300000000000016
Pressure = 619.650860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.0300000000000016
==============================
Iteration 1
Current scale = 1.0300000000000016
Pressure = 6692.570982
New scale = 1.0400000000000016
==============================
Iteration 2
Current scale = 1.0400000000000016
Pressure = -24764.282900
Step reduced to 0.005
New scale = 1.0350000000000017
==============================
Iteration 3
Current scale = 1.0350000000000017
Pressure = -8557.729709
New scale = 1.0300000000000018
==============================
Iteration 4
Current scale = 1.0300000000000018
Pressure = 8327.827370
Step reduced to 0.0025
New scale = 1.0325000000000017
==============================
Iteration 5
Current scale = 1.0325000000000017
Pressure = -1060.252180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 18
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
3600 | 1 | 0 | 1
4000 | 8 | 0 | 8
4200 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4300.07 K
Uncertainty = 50.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4300.2733487911055 50.522755147243778
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 8 0 8
4200 4 0 4
4400 0 4 4
current fit
1 4300.2733487911055 50.522755147243778
possibilities:
current fit
0 4300.2733487911055 50.522755147243778
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 8 MD duplicate(s) at 4200.0000000000000 K
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4300, 4300, 4
Adaptive temp step = 100
4300
Start running job (temp, id) 4300 1000 ...
Using closest available scale or default: 1.0400000000000016
==============================
Iteration 1
Current scale = 1.0400000000000016
Pressure = -17071.813320
Step reduced to 0.005
New scale = 1.0350000000000017
==============================
Iteration 2
Current scale = 1.0350000000000017
Pressure = -3816.902170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1100 ...
Using scale from current temperature folder: 1.0350000000000017
==============================
Iteration 1
Current scale = 1.0350000000000017
Pressure = 5401.352643
New scale = 1.0450000000000017
==============================
Iteration 2
Current scale = 1.0450000000000017
Pressure = -22813.930880
Step reduced to 0.005
New scale = 1.0400000000000018
==============================
Iteration 3
Current scale = 1.0400000000000018
Pressure = -6975.944020
New scale = 1.035000000000002
==============================
Iteration 4
Current scale = 1.035000000000002
Pressure = 6791.807930
Step reduced to 0.0025
New scale = 1.0375000000000019
==============================
Iteration 5
Current scale = 1.0375000000000019
Pressure = -1054.364700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1200 ...
Using scale from current temperature folder: 1.0375000000000019
==============================
Iteration 1
Current scale = 1.0375000000000019
Pressure = -12327.926830
Step reduced to 0.005
New scale = 1.032500000000002
==============================
Iteration 2
Current scale = 1.032500000000002
Pressure = 7737.319490
Step reduced to 0.0025
New scale = 1.035000000000002
==============================
Iteration 3
Current scale = 1.035000000000002
Pressure = -3878.567420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1300 ...
Using scale from current temperature folder: 1.035000000000002
==============================
Iteration 1
Current scale = 1.035000000000002
Pressure = 712.460000
Converged!
Now running full trajectory...
Completed!
==============================
4200, 4200, 8
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1400 ...
Using scale from current temperature folder: 1.0400000000000016
==============================
Iteration 1
Current scale = 1.0400000000000016
Pressure = -186.478394
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1500 ...
Using scale from current temperature folder: 1.0400000000000016
==============================
Iteration 1
Current scale = 1.0400000000000016
Pressure = -8212.867170
Step reduced to 0.005
New scale = 1.0350000000000017
==============================
Iteration 2
Current scale = 1.0350000000000017
Pressure = 4386.137170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1600 ...
Using scale from current temperature folder: 1.0350000000000017
==============================
Iteration 1
Current scale = 1.0350000000000017
Pressure = -3662.917156
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1700 ...
Using scale from current temperature folder: 1.0350000000000017
==============================
Iteration 1
Current scale = 1.0350000000000017
Pressure = -7262.893500
Step reduced to 0.005
New scale = 1.0300000000000018
==============================
Iteration 2
Current scale = 1.0300000000000018
Pressure = 7401.729020
Step reduced to 0.0025
New scale = 1.0325000000000017
==============================
Iteration 3
Current scale = 1.0325000000000017
Pressure = 3006.330786
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 24
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 8 | 0 | 8
4200 | 7 | 1 | 8
4300 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4329.34 K
Uncertainty = 64.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4329.5675163449487 64.847966100463651
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 8 0 8
4200 7 1 8
4300 3 1 4
4400 0 4 4
current fit
1 4329.5675163449487 64.847966100463651
possibilities:
current fit
1 4329.2497429025825 64.591236640398307
possibilities:
500.00000000000000 2 0 2
1 4329.3633483068561 65.116138343019401
1000.0000000000000 2 0 2
1 4329.4108383263720 64.994236287975340
1000.0000000000000 2 0 2
1 4329.2963762484414 65.171322936869615
1500.0000000000000 2 0 2
1 4329.1171100208448 64.638935580006006
1500.0000000000000 2 0 2
1 4329.5149562166043 64.892442038933723
2000.0000000000000 2 0 2
1 4329.3108348002943 64.525624097686972
2000.0000000000000 2 0 2
1 4329.4918668244145 65.154534815892944
2800.0000000000000 2 0 2
1 4329.6037938478439 64.921571522134229
2800.0000000000000 2 0 2
1 4328.9200168242887 64.571123429016140
3600.0000000000000 2 0 2
1 4329.0380331011265 64.157001175404616
3600.0000000000000 2 0 2
1 4329.1504076395377 64.028756425923291
4000.0000000000000 16 0 16
1 4323.1163445211450 50.494511507922631
4000.0000000000000 15 1 16
1 4307.5737224417280 1050.5039339297025
4200.0000000000000 14 2 16
1 4331.6605782674314 66.336696024162109
4200.0000000000000 14 2 16
1 4331.7734434996019 66.335842091167493
4300.0000000000000 6 2 8
1 4348.5454417726032 73.173339338590694
4300.0000000000000 3 5 8
1 4279.3020989822053 30.120657551471030
4400.0000000000000 0 8 8
1 4300.2472746315025 30.226296760589388
750.00000000000000 4 0 4
1 4329.2751517239585 64.687913914205097
1250.0000000000000 4 0 4
1 4329.3935533346312 65.701133820806717
1750.0000000000000 4 0 4
1 4329.2867488694801 64.696147678980083
2400.0000000000000 4 0 4
1 4329.2254996234906 64.617241898212725
3200.0000000000000 4 0 4
1 4329.1034433069326 64.207551425333619
3800.0000000000000 4 0 4
1 4326.9630987847713 59.264506798395061
4100.0000000000000 3 1 4
1 4437.9493631090218 318.44377399568685
4250.0000000000000 3 1 4
1 4331.4074631695030 66.222783862391353
4350.0000000000000 1 3 4
1 4311.2473015616206 36.199050995242587
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 8 MD duplicate(s) at 4300.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4300, 4300, 4
Adaptive temp step = 100
4300
4300, 4300, 4
Adaptive temp step = 100
4300
4400, 4400, 4
Adaptive temp step = 100
4400
4300, 4300, 8
Adaptive temp step = 100
4300
Start running job (temp, id) 4300 1400 ...
Using scale from current temperature folder: 1.035000000000002
==============================
Iteration 1
Current scale = 1.035000000000002
Pressure = 1197.002650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1500 ...
Using scale from current temperature folder: 1.035000000000002
==============================
Iteration 1
Current scale = 1.035000000000002
Pressure = 8776.042540
New scale = 1.045000000000002
==============================
Iteration 2
Current scale = 1.045000000000002
Pressure = -27370.332600
Step reduced to 0.005
New scale = 1.040000000000002
==============================
Iteration 3
Current scale = 1.040000000000002
Pressure = -9247.982980
New scale = 1.0350000000000021
==============================
Iteration 4
Current scale = 1.0350000000000021
Pressure = 9782.044610
Step reduced to 0.0025
New scale = 1.037500000000002
==============================
Iteration 5
Current scale = 1.037500000000002
Pressure = -4723.644030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1600 ...
Using scale from current temperature folder: 1.037500000000002
==============================
Iteration 1
Current scale = 1.037500000000002
Pressure = -4643.604950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1700 ...
Using scale from current temperature folder: 1.037500000000002
==============================
Iteration 1
Current scale = 1.037500000000002
Pressure = -77.512300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 7
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 | 1 | 0 | 1
4000 | 8 | 0 | 8
4200 | 7 | 1 | 8
4300 | 6 | 2 | 8
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4348.90 K
Uncertainty = 73.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4348.4810478346781 73.296129617700657
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 8 0 8
4200 7 1 8
4300 6 2 8
4400 0 4 4
current fit
1 4348.4810478346781 73.296129617700657
possibilities:
current fit
1 4348.4918564990394 72.662632583870518
possibilities:
500.00000000000000 2 0 2
1 4348.5114126110075 73.178394464317677
1000.0000000000000 2 0 2
1 4349.0514386743307 74.139378543697603
1000.0000000000000 2 0 2
1 4348.1694542083887 72.538766876279780
1500.0000000000000 2 0 2
1 4349.0379453388587 74.073108560371423
1500.0000000000000 2 0 2
1 4348.5772633965280 72.867194226793174
2000.0000000000000 2 0 2
1 4348.7131446571229 73.230678277853656
2000.0000000000000 2 0 2
1 4348.6910120242528 73.502825289515570
2800.0000000000000 2 0 2
1 4348.9197463156534 73.174874874821100
2800.0000000000000 2 0 2
1 4348.5286739154180 72.657125791660093
3600.0000000000000 2 0 2
1 4347.8178171538475 71.715578584866066
3600.0000000000000 2 0 2
1 4348.0371386783718 71.658685255925391
4000.0000000000000 16 0 16
1 4338.5033442587073 50.961482256786674
4000.0000000000000 15 1 16
1 4330.6179093386663 1144.4674484286206
4200.0000000000000 14 2 16
1 4352.5808907288083 77.738365996407410
4200.0000000000000 14 2 16
1 4352.4906549339112 77.393519424153382
4300.0000000000000 12 4 16
1 4368.1388410019445 84.417536934004175
4300.0000000000000 7 9 16
1 4287.7482055587734 26.130938254774151
4400.0000000000000 0 8 8
1 4314.1440651262974 26.713745755390448
750.00000000000000 4 0 4
1 4348.7653176155600 73.328440381785640
1250.0000000000000 4 0 4
1 4348.6383619324133 73.449257233586323
1750.0000000000000 4 0 4
1 4348.6291946072170 73.016984938415675
2400.0000000000000 4 0 4
1 4348.5922835592619 72.896005769789753
3200.0000000000000 4 0 4
1 4348.2591898992850 71.892819358079791
3800.0000000000000 4 0 4
1 4344.8001175087402 64.239377640512842
4100.0000000000000 3 1 4
1 4323.1269274126107 1022.8756157463405
4250.0000000000000 3 1 4
1 4349.9997813880254 76.992728526272344
4350.0000000000000 1 3 4
1 4323.5610949300899 35.366348937946562
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4300, 4300, 4
Adaptive temp step = 100
4300
4300, 4300, 4
Adaptive temp step = 100
4300
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -21393.836790
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -9656.325980
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = -6447.560460
New scale = 1.040000000000001
==============================
Iteration 4
Current scale = 1.040000000000001
Pressure = 9820.072070
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 5
Current scale = 1.0425000000000009
Pressure = 2675.670370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -2218.457540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 10831.273630
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -17848.223270
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = -8335.144992
New scale = 1.042500000000001
==============================
Iteration 4
Current scale = 1.042500000000001
Pressure = 7497.709880
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 5
Current scale = 1.045000000000001
Pressure = 1268.985606
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = -13949.766010
Step reduced to 0.005
New scale = 1.0400000000000011
==============================
Iteration 2
Current scale = 1.0400000000000011
Pressure = 543.419840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 11
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 | 1 | 0 | 1
4000 | 8 | 0 | 8
4200 | 7 | 1 | 8
4300 | 6 | 2 | 8
4400 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4314.00 K
Uncertainty = 26.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4314.1328106435603 26.708272306863634
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 8 0 8
4200 7 1 8
4300 6 2 8
4400 0 8 8
current fit
1 4314.1328106435603 26.708272306863634
possibilities:
current fit
1 4314.1595762284051 26.799903156355526
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 -9.516103 0.124941 974.709033 14.399726 -2921.318987 0.00000104 up 1.290e-08
1500/1 -9.451510 0.194197 1514.997305 14.538495 -1316.824786 -0.00000084 down 2.460e-08
2000/1 -9.373132 0.252485 1969.724475 14.704419 1558.323249 0.00000095 up 8.900e-10
2800/1 -9.224665 0.348906 2721.936830 15.097729 2739.080623 0.00000592 up 2.920e-08
3600/1 -9.083679 0.459407 3583.990570 15.634547 -13148.450465 0.00000061 up 9.460e-08
4000/1 -8.955506 0.517756 4039.192365 15.803739 10366.729110 0.00001927 up 4.750e-07
4000/2 -8.924050 0.506668 3952.691540 15.964845 2694.391045 0.00000896 up 3.320e-07
4000/3 -8.956122 0.519458 4052.471435 16.070658 -15394.851915 -0.00000465 down 1.350e-07
4000/4 -8.984322 0.517286 4035.524945 15.758420 3281.510694 0.00000542 up 9.940e-08
4000/5 -8.925836 0.506218 3949.186515 15.863293 7291.838094 0.00001205 up 3.130e-07
4000/6 -8.967132 0.506588 3952.071425 15.972301 -11851.126620 0.00000843 up 2.320e-08
4000/7 -9.032747 0.520053 4057.115555 15.769110 -6417.863667 -0.00000152 down 3.930e-08
4000/8 -8.948638 0.521414 4067.732600 15.858853 6377.043050 0.00001134 up 2.380e-07
4200/1 -8.842093 0.533687 4163.475990 16.255146 -1391.888471 0.00000611 up 6.530e-07
4200/2 -8.724533 0.528968 4126.664620 16.208872 23816.025905 0.00004691 up 7.600e-07
4200/3 -8.807085 0.537338 4191.958060 16.267070 1859.111362 0.00000999 up 3.470e-07
4200/4 -8.925131 0.536639 4186.509125 15.917903 6925.199805 0.00000818 up 1.960e-07
4200/5 -8.547480 0.518005 4041.133315 16.507402 29302.067550 0.00005269 up 1.430e-05
4200/6 -8.859879 0.552315 4308.797910 16.194247 -1274.511103 0.00001191 up 1.860e-07
4200/7 -8.772293 0.547682 4272.657070 16.465160 -1278.658805 0.00002096 up 2.720e-07
4200/8 -8.873326 0.533451 4161.638115 16.052445 4403.026983 0.00001506 up 2.330e-07
4300/1 -8.729833 0.545545 4255.988820 16.471988 3651.373596 0.00001465 up 7.320e-07
4300/2 -8.851895 0.547829 4273.807865 16.246774 -1925.682815 0.00000561 up 4.310e-08
4300/3 -8.593148 0.536413 4184.747890 16.506900 27950.987400 0.00005606 up 1.280e-06
4300/4 -8.580856 0.534353 4168.676575 16.616081 18891.862655 0.00004341 up 6.800e-06
4300/5 -8.818413 0.554385 4324.950800 16.282029 4626.450623 0.00001540 up 3.100e-07
4300/6 -8.349773 0.531064 4143.018060 16.812077 34466.045835 0.00008169 up 5.330e-05
4300/7 -8.689991 0.541317 4223.005330 16.474342 8690.546162 0.00002866 up 1.770e-07
4300/8 -8.819937 0.555602 4334.445020 16.112106 8480.009423 0.00002174 up 4.260e-08
4400/1 -8.264769 0.564304 4402.335075 17.673760 13514.791267 0.00001828 up 1.270e-04
4400/2 -8.279087 0.563012 4392.249545 17.205444 27856.318195 0.00005936 up 1.340e-04
4400/3 -8.268361 0.563812 4398.493410 17.401890 21934.426980 0.00004586 up 1.110e-04
4400/4 -8.253873 0.570115 4447.664105 17.907852 4211.581434 0.00001226 up 1.410e-04
4400/5 -8.302502 0.553592 4318.764480 17.083253 38646.701550 0.00007732 up 6.750e-05
4400/6 -8.338105 0.545582 4256.273445 16.872665 33464.700500 0.00008628 up 7.500e-05
4400/7 -8.289923 0.567171 4424.700880 17.542585 9585.932954 0.00002881 up 8.440e-05
4400/8 -8.269241 0.572286 4464.604650 17.707358 10758.632780 0.00002924 up 1.060e-04
500/1 -9.587719 0.064452 502.812396 14.191870 363.706065 -0.00000001 down 9.130e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 11
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 | 1 | 0 | 1
4000 | 8 | 0 | 8
4200 | 7 | 1 | 8
4300 | 6 | 2 | 8
4400 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4314.25 K
Uncertainty = 26.87 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7f55d446-08b9-49fd-b7c5-52a6a84f6e01/C28Zr32/Dir_lammps/cost_table.out
Collected 152 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 38
Total log files (incl. subruns) = 152
Total wall time = 17:07:41
Total seconds = 61661
Total GPU hours = 17.13
====================================
=== PBE correction ===
N rows with PBE energy = 24
MT_LMP = 4314.252882585989
STD_LMP = 26.873613330086854
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.82093779
PBE_energy_eV_per_atom = -8.94357134
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.31242644
PBE_energy_eV_per_atom = -8.47234869
DH_LMP_raw_PBE = 0.50851135 eV/atom
DH_LMP_PBE = 0.45969835 eV/atom
DH_PBE = 0.42240965 eV/atom
Cp_solid_PBE = 2.10461843e-04 eV/atom/K
Cp_liquid_PBE = 1.05017953e-03 eV/atom/K
Cp_avg_PBE = 3.15692764e-04 eV/atom/K
DeltaT_PBE = 154.62 K
DH_raw_PBE = 0.47122265 eV/atom
MT_PBE = 3964.29972569 K
title
1.000000000000000
9.4309461693419507 -0.0338990780656401 -0.0211949631901015
-0.0337798318041959 9.4358034035294569 -0.0046942733308719
-0.0210960303213063 -0.0047059699804884 9.4213385743015809
C Zr
28 32
Direct
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0.7533637111194773 0.0018666811985294 0.0020517247169135
0.0031463522629192 0.2518526139743921 0.0018937492755091
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0.5021020637051350 0.0016822929432634 0.7506164997331523
0.7509678071540983 0.2541761666166517 0.7519843505931045
0.7525003318880709 0.0020442091126839 0.5020112363766406
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0.0030542790419188 0.5045009879781682 0.7495580295318938
0.0033606317984269 0.2511338126156633 0.5018059640207364
0.7508076763026348 0.5039023524418978 0.5032784230829872
0.5016103187997460 0.0001156619577116 0.2561481963987907
0.7534267244228356 0.2519052076923975 0.2512648826704494
0.2533407397803291 0.7525379407418628 0.2562359447911255
0.0032864668585786 0.5028310917639426 0.2527102277884365
0.2551710844079337 0.5020795301031390 0.0002134522890890
0.5030623171206478 0.2530977312638326 0.0004682559067020
0.2545331268949011 0.2520382454103968 0.7505782646133186
0.2553381576257983 0.5021234251547706 0.5027664424602702
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0.7528742213344962 0.7512503705454692 0.0013934081123416
0.7541498733084435 0.0011574216355702 0.7535456484992972
0.0031872199776901 0.7550956826748477 0.7621755867880856
0.9924208192359769 0.0125692626415506 0.5021697516735446
0.7549031273451110 0.7499985983463283 0.5024416624687268
0.7536498050366820 0.0013743656415226 0.2504077820239571
0.0040546570092909 0.7519989717592364 0.2421067649454974
0.0023486813705853 0.5003294753272537 0.0041202545108975
0.7527528636750546 0.2523918107307366 0.0016642526958919
0.7636207113563633 0.5031846279418423 0.7514037218105870
0.0038380512559571 0.2496318126193064 0.7533234115455388
0.0029738152991813 0.4920496252048281 0.4992781440258315
0.7528993531023921 0.2545466762242527 0.5022120530986165
0.7553392203923096 0.5020939420714201 0.2514280943481431
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0.2512456038080605 0.0020955870153272 0.7616615337398078
0.5025255527502108 0.7631965330174006 0.7609993603670187
0.5128635977214014 0.0114902922318209 0.5008758456987831
0.2528248506043201 0.7384836043902864 0.5016318524512966
0.2525760953772753 0.0003772359468936 0.2424436927132463
0.5035125159988061 0.7534555631186313 0.2425002828544775
0.5036139725330980 0.5005466815644534 0.0113559023741980
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0.2424250102591441 0.5020938995045118 0.7532596450250416
0.5027979086791935 0.2420598869655099 0.7528639763865346
0.5054241594875858 0.4924836099290185 0.4913610495956394
0.2542010523989283 0.2611757726775449 0.5023948128691513
0.2516719031879372 0.5024106815699234 0.2504870832818463
0.5028657799647070 0.2498767317480287 0.2504250141684714
0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
No output files have been received yet.