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/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps
['C', 'N', 'Gd']
elements: ['C', 'N', 'Gd']
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 = 65276.599400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 28066.330500
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -3829.901126
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 17893.815290
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -12051.670970
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 2351.208773
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 38898.741500
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 7830.897120
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -11085.224580
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -4198.532550
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 5051.220650
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -8769.717928
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 4997.663770
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/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 = 6623.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.2125005856042
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 37683.700890
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 22890.644400
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = 7860.217400
New scale = 1.0750000000000004
==============================
Iteration 4
Current scale = 1.0750000000000004
Pressure = -8496.995180
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 5
Current scale = 1.0700000000000005
Pressure = 4355.498140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/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 = 9731.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9716.0250884095894
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: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 28869.715600
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = 16414.128500
New scale = 1.0900000000000005
==============================
Iteration 3
Current scale = 1.0900000000000005
Pressure = -3818.447784
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/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 = 14296.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14279.140410471291
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: 1.0900000000000005
==============================
Iteration 1
Current scale = 1.0900000000000005
Pressure = -5860.499546
Step reduced to 0.005
New scale = 1.0850000000000006
==============================
Iteration 2
Current scale = 1.0850000000000006
Pressure = -5285.919400
New scale = 1.0800000000000007
==============================
Iteration 3
Current scale = 1.0800000000000007
Pressure = 3472.857950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14379.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14376.251173206174
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 1578.346288
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 1300.248530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 5430.754070
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = -973.448820
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0800000000000007
==============================
Iteration 1
Current scale = 1.0800000000000007
Pressure = 3298.924619
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0800000000000007
==============================
Iteration 1
Current scale = 1.0800000000000007
Pressure = 15010.047200
New scale = 1.0900000000000007
==============================
Iteration 2
Current scale = 1.0900000000000007
Pressure = -4647.803090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0900000000000007
==============================
Iteration 1
Current scale = 1.0900000000000007
Pressure = 138.318937
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.63 K
Uncertainty = 106.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.7859399980462 106.66611116638425
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.7859399980462 106.66611116638425
possibilities:
current fit
0 2997.7859399980462 106.66611116638425
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 -12.007795 0.129113 1006.724036 16.795815 1625.143264 -0.00000076 down 8.450e-08
1500/1 -11.998902 0.192171 1498.405845 17.547819 -914.593786 -0.00000520 down 4.120e-08
2000/1 -11.927832 0.257571 2008.347375 18.357361 -4069.656789 -0.00000173 down 1.980e-07
2800/1 -11.730704 0.355950 2775.433440 19.818450 2573.299135 0.00000671 up 6.080e-07
2800/2 -11.771279 0.350194 2730.548830 19.415832 10614.216656 0.00000232 up 7.780e-08
2800/3 -11.788710 0.355878 2774.867140 19.514017 3400.072528 -0.00000096 down 4.370e-07
2800/4 -11.784993 0.368995 2877.145390 19.556963 8610.405805 -0.00000231 down 6.020e-07
3200/1 -11.492967 0.411291 3206.941510 21.068610 15723.247905 0.00002168 up 5.920e-05
3200/2 -11.541409 0.411365 3207.519365 20.873830 23009.800200 0.00002909 up 5.540e-05
3200/3 -11.459970 0.408724 3186.923840 22.030675 10629.146880 0.00000822 up 5.910e-05
3200/4 -11.502696 0.414210 3229.703200 21.678623 10703.032635 0.00000666 up 4.350e-05
3600/1 -11.415916 0.456367 3558.406240 22.233903 14162.421162 0.00000532 up 4.900e-05
500/1 -12.076693 0.064977 506.642239 16.476684 632.427017 -0.00000007 down 6.660e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.17 K
Uncertainty = 106.67 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/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 = 4:54:41
Total seconds = 17681
Total GPU hours = 4.91
====================================
/projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps
['C', 'N', 'Gd']
elements: ['C', 'N', 'Gd']
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/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.48 K
Uncertainty = 106.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.4760013430196 106.74046693043880
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.4760013430196 106.74046693043880
possibilities:
current fit
0 2997.4760013430196 106.74046693043880
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0900000000000007
==============================
Iteration 1
Current scale = 1.0900000000000007
Pressure = -14217.042818
Step reduced to 0.005
New scale = 1.0850000000000009
==============================
Iteration 2
Current scale = 1.0850000000000009
Pressure = -9796.531153
New scale = 1.080000000000001
==============================
Iteration 3
Current scale = 1.080000000000001
Pressure = 3163.884226
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.080000000000001
==============================
Iteration 1
Current scale = 1.080000000000001
Pressure = 5948.148046
New scale = 1.090000000000001
==============================
Iteration 2
Current scale = 1.090000000000001
Pressure = -9708.433290
Step reduced to 0.005
New scale = 1.085000000000001
==============================
Iteration 3
Current scale = 1.085000000000001
Pressure = -449.459490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.085000000000001
==============================
Iteration 1
Current scale = 1.085000000000001
Pressure = -5166.158274
Step reduced to 0.005
New scale = 1.0800000000000012
==============================
Iteration 2
Current scale = 1.0800000000000012
Pressure = -10890.596908
New scale = 1.0750000000000013
==============================
Iteration 3
Current scale = 1.0750000000000013
Pressure = 10726.910780
Step reduced to 0.0025
New scale = 1.0775000000000012
==============================
Iteration 4
Current scale = 1.0775000000000012
Pressure = -213.629687
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.0775000000000012
==============================
Iteration 1
Current scale = 1.0775000000000012
Pressure = 4856.969350
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = -9741.278490
Step reduced to 0.005
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = 1344.783420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -5543.255121
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = -4878.396203
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 13715.190730
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = -18845.502133
Step reduced to 0.005
New scale = 1.0750000000000008
==============================
Iteration 3
Current scale = 1.0750000000000008
Pressure = -6006.584220
New scale = 1.070000000000001
==============================
Iteration 4
Current scale = 1.070000000000001
Pressure = -9615.888736
New scale = 1.065000000000001
==============================
Iteration 5
Current scale = 1.065000000000001
Pressure = 13786.145530
Step reduced to 0.0025
New scale = 1.067500000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.067500000000001
==============================
Iteration 1
Current scale = 1.067500000000001
Pressure = 6477.006240
New scale = 1.077500000000001
==============================
Iteration 2
Current scale = 1.077500000000001
Pressure = -4936.781515
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 9
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 | 6 | 2 | 8
3000 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2929.36 K
Uncertainty = 787.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2929.3610029570009 792.25165140353727
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 6 2 8
3000 2 2 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 25542.085900
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 1114.565210
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 6 | 2 | 8
3000 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3003.60 K
Uncertainty = 287.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3004.1369212849254 290.35167488341091
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 6 2 8
3000 2 2 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -9066.089783
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = 19509.162600
Step reduced to 0.0025
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = 4196.248093
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 15418.469080
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = 1189.635790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -9497.034560
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -1926.519248
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2960.56 K
Uncertainty = 127.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2959.4802816526235 127.44307697169297
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
3000 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 2959.4802816526235 127.44307697169297
possibilities:
current fit
1 2959.6847973408194 127.17467712271834
possibilities:
500.00000000000000 2 0 2
1 2960.2701393343050 127.47245812223142
1000.0000000000000 2 0 2
1 2959.5350651927151 127.51484029538911
1000.0000000000000 2 0 2
1 2960.1110037402182 127.59327186777480
1500.0000000000000 2 0 2
1 2959.7476007051573 126.56454369975937
1500.0000000000000 2 0 2
1 2959.9132612041267 127.07479281456459
2000.0000000000000 2 0 2
1 2958.4663976546462 122.19217029010382
2000.0000000000000 2 0 2
1 2958.4050506104477 123.02970350750788
2400.0000000000000 8 0 8
1 2954.4190099424277 101.13530980920714
2400.0000000000000 7 1 8
1 2893.8374805089770 8425.9936629722069
2800.0000000000000 12 4 16
1 2970.4790027183039 122.95793390282051
2800.0000000000000 12 4 16
1 2971.0619216019149 124.20938913655188
3000.0000000000000 4 4 8
1 2975.8255228873877 121.73617614536077
3000.0000000000000 3 5 8
1 2924.2561919153923 85.722069310479768
3200.0000000000000 0 8 8
1 2916.8005685269268 71.539743758097131
3200.0000000000000 2 6 8
1 3087.4546514297426 309.37182982807946
3600.0000000000000 0 2 2
1 2947.0267475665955 102.66108333060289
750.00000000000000 4 0 4
1 2960.3906645316838 127.66623649516055
1250.0000000000000 4 0 4
1 2959.5074645360173 126.73758602380062
1750.0000000000000 4 0 4
1 2957.2675814397776 119.43459976072815
2200.0000000000000 4 0 4
1 2954.2163968974560 107.98226522874387
2600.0000000000000 3 1 4
1 2989.6437150535471 229.87154474779285
2900.0000000000000 2 2 4
1 2947.2314424776496 112.70714276385807
3100.0000000000000 1 3 4
1 2943.5390384441644 92.589799788894751
3400.0000000000000 0 4 4
1 2928.2969277943980 77.787079732262214
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 2 MD duplicate(s) at 3600.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 2
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0900000000000005
==============================
Iteration 1
Current scale = 1.0900000000000005
Pressure = 9953.210310
New scale = 1.1000000000000005
==============================
Iteration 2
Current scale = 1.1000000000000005
Pressure = 3960.972680
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2946.90 K
Uncertainty = 102.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2946.9977247916668 102.53572097633378
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
3000 2 2 4
3200 0 4 4
3600 0 2 2
current fit
1 2946.9977247916668 102.53572097633378
possibilities:
current fit
1 2947.1436645541894 102.61948283529537
possibilities:
500.00000000000000 2 0 2
1 2946.9959383604109 102.15407351166975
1000.0000000000000 2 0 2
1 2946.6759158105569 102.29619960413920
1000.0000000000000 2 0 2
1 2947.0966787193120 102.04770557793549
1500.0000000000000 2 0 2
1 2946.9841662898566 101.76725887821026
1500.0000000000000 2 0 2
1 2947.4205761121748 103.18959280575565
2000.0000000000000 2 0 2
1 2946.2923687678654 101.02891917308078
2000.0000000000000 2 0 2
1 2946.4936529961196 100.92911143108621
2400.0000000000000 8 0 8
1 2947.4666962329852 89.995688204185001
2400.0000000000000 7 1 8
1 3006.4685230438536 311.94382601595203
2800.0000000000000 12 4 16
1 2955.3620098444908 95.846451660091859
2800.0000000000000 12 4 16
1 2955.0916325037329 95.531008997498304
3000.0000000000000 4 4 8
1 2962.6600643636984 97.326887916682168
3000.0000000000000 3 5 8
1 2920.5700343012309 79.412059898851737
3200.0000000000000 0 8 8
1 2915.9606800710771 69.700818040473820
3200.0000000000000 2 6 8
1 3022.2088604209225 162.20701713400038
3600.0000000000000 0 4 4
1 2937.3760385853052 87.074712527296157
750.00000000000000 4 0 4
1 2947.1272994076471 103.09544914145123
1250.0000000000000 4 0 4
1 2946.7695690982723 101.98953473197180
1750.0000000000000 4 0 4
1 2946.5836301556678 100.79559223785667
2200.0000000000000 4 0 4
1 2946.4151632631010 94.883237689666672
2600.0000000000000 3 1 4
1 2946.9519809707904 140.02819750730248
2900.0000000000000 2 2 4
1 2936.3881891612632 91.964105172080309
3100.0000000000000 1 3 4
1 2939.3183458877206 85.474820297205767
3400.0000000000000 0 4 4
1 2926.7938597639495 75.636165576696001
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0900000000000007
==============================
Iteration 1
Current scale = 1.0900000000000007
Pressure = 7849.689350
New scale = 1.1000000000000008
==============================
Iteration 2
Current scale = 1.1000000000000008
Pressure = -4907.890560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.1000000000000008
==============================
Iteration 1
Current scale = 1.1000000000000008
Pressure = -19596.222442
Step reduced to 0.005
New scale = 1.0950000000000009
==============================
Iteration 2
Current scale = 1.0950000000000009
Pressure = -2519.043982
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0950000000000009
==============================
Iteration 1
Current scale = 1.0950000000000009
Pressure = -15916.352550
Step reduced to 0.005
New scale = 1.090000000000001
==============================
Iteration 2
Current scale = 1.090000000000001
Pressure = -11928.640902
New scale = 1.085000000000001
==============================
Iteration 3
Current scale = 1.085000000000001
Pressure = 8123.678356
Step reduced to 0.0025
New scale = 1.087500000000001
==============================
Iteration 4
Current scale = 1.087500000000001
Pressure = 3591.236770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.087500000000001
==============================
Iteration 1
Current scale = 1.087500000000001
Pressure = -8698.503208
Step reduced to 0.005
New scale = 1.0825000000000011
==============================
Iteration 2
Current scale = 1.0825000000000011
Pressure = -5817.973100
New scale = 1.0775000000000012
==============================
Iteration 3
Current scale = 1.0775000000000012
Pressure = -522.976500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 6 | 2 | 8
3000 | 2 | 2 | 4
3200 | 0 | 8 | 8
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2915.92 K
Uncertainty = 69.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2915.9129606347660 69.673444763632219
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
3000 2 2 4
3200 0 8 8
3600 0 2 2
current fit
1 2915.9129606347660 69.673444763632219
possibilities:
current fit
1 2915.9620813123679 69.631521445995361
possibilities:
500.00000000000000 2 0 2
1 2915.8549415235921 70.093904272820964
1000.0000000000000 2 0 2
1 2915.7255804759843 69.770001321099883
1000.0000000000000 2 0 2
1 2916.0278293171846 70.237731872864885
1500.0000000000000 2 0 2
1 2915.7836713042266 69.823049965793160
1500.0000000000000 2 0 2
1 2916.1541727311037 69.911194474846198
2000.0000000000000 2 0 2
1 2915.3764050441487 69.531933374998019
2000.0000000000000 2 0 2
1 2915.8599332389163 69.771475874502499
2400.0000000000000 8 0 8
1 2919.0071489546667 65.805553149736795
2400.0000000000000 7 1 8
1 2870.7110732187266 109.62263192678064
2800.0000000000000 12 4 16
1 2919.2269520895575 58.885305292727445
2800.0000000000000 12 4 16
1 2919.1444193664306 58.567958757604167
3000.0000000000000 4 4 8
1 2934.5067255132599 66.171893776417491
3000.0000000000000 3 5 8
1 2906.5820573048441 62.851500676209440
3200.0000000000000 0 16 16
1 2901.0699543744777 57.177386784217759
3200.0000000000000 4 12 16
1 2984.4429194683439 103.76114064232279
3600.0000000000000 0 4 4
1 2914.8244442832683 68.033312834364111
750.00000000000000 4 0 4
1 2915.9917114964182 70.208956887541731
1250.0000000000000 4 0 4
1 2915.8255375241010 70.057205599045858
1750.0000000000000 4 0 4
1 2916.0918506397807 69.546563548053498
2200.0000000000000 4 0 4
1 2916.8052754744804 68.444424500078057
2600.0000000000000 3 1 4
1 2890.2719735527862 81.061129176862948
2900.0000000000000 2 2 4
1 2911.3594317734187 62.169955222747745
3100.0000000000000 1 3 4
1 2920.9289184169520 68.926607541227895
3400.0000000000000 0 4 4
1 2912.1590218689735 64.591982429992598
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2900.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
2900, 2900, 4
Adaptive temp step = 100
2900
Start running job (temp, id) 2900 1000 ...
Using closest available scale or default: 1.0775000000000012
==============================
Iteration 1
Current scale = 1.0775000000000012
Pressure = -2769.864580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2900 1100 ...
Using scale from current temperature folder: 1.0775000000000012
==============================
Iteration 1
Current scale = 1.0775000000000012
Pressure = -8203.323229
Step reduced to 0.005
New scale = 1.0725000000000013
==============================
Iteration 2
Current scale = 1.0725000000000013
Pressure = 8458.648540
Step reduced to 0.0025
New scale = 1.0750000000000013
==============================
Iteration 3
Current scale = 1.0750000000000013
Pressure = -10673.869470
Step reduced to 0.00125
New scale = 1.0737500000000013
==============================
Iteration 4
Current scale = 1.0737500000000013
Pressure = -4915.174830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2900 1200 ...
Using scale from current temperature folder: 1.0737500000000013
==============================
Iteration 1
Current scale = 1.0737500000000013
Pressure = 363.171250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2900 1300 ...
Using scale from current temperature folder: 1.0737500000000013
==============================
Iteration 1
Current scale = 1.0737500000000013
Pressure = 4808.378800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 6 | 2 | 8
2900 | 3 | 1 | 4
3000 | 2 | 2 | 4
3200 | 0 | 8 | 8
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2940.93 K
Uncertainty = 60.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2941.2970715609372 60.443621636763247
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
2900 3 1 4
3000 2 2 4
3200 0 8 8
3600 0 2 2
current fit
1 2941.2970715609372 60.443621636763247
possibilities:
current fit
1 2941.0467811036474 60.628712890303888
possibilities:
500.00000000000000 2 0 2
1 2941.0553469341858 60.698310099951868
1000.0000000000000 2 0 2
1 2941.0454247660919 60.685292678381167
1000.0000000000000 2 0 2
1 2940.7384889867312 60.594117530147216
1500.0000000000000 2 0 2
1 2941.0162659399807 60.887906245088494
1500.0000000000000 2 0 2
1 2941.1097948922961 60.507347459542125
2000.0000000000000 2 0 2
1 2941.0711239223451 60.854016277852303
2000.0000000000000 2 0 2
1 2941.1196986638074 60.517423143876293
2400.0000000000000 8 0 8
1 2942.3055108500839 58.404499802129884
2400.0000000000000 7 1 8
1 2917.8316081308849 105.80576730606307
2800.0000000000000 12 4 16
1 2938.4102473172297 56.107859216163384
2800.0000000000000 14 2 16
1 2967.0934551470227 48.215716554291610
2900.0000000000000 6 2 8
1 2956.1393119512741 54.701257843835087
2900.0000000000000 5 3 8
1 2932.8169500167751 55.811386081647150
3000.0000000000000 4 4 8
1 2952.7881706669223 57.623603942283239
3000.0000000000000 3 5 8
1 2929.6770791957360 53.177432572492677
3200.0000000000000 0 16 16
1 2925.1145196452408 47.385134090268366
3200.0000000000000 4 12 16
1 3006.3053170302874 91.374203079621324
3600.0000000000000 0 4 4
1 2939.7671237476247 58.279301428292101
750.00000000000000 4 0 4
1 2941.0169027866268 60.571644014689234
1250.0000000000000 4 0 4
1 2940.9989155147632 60.618005244122436
1750.0000000000000 4 0 4
1 2941.2070460330037 60.881743720200035
2200.0000000000000 4 0 4
1 2941.3620209710898 59.601339426687623
2600.0000000000000 3 1 4
1 2924.2432015323689 76.348371314374077
2850.0000000000000 3 1 4
1 2946.2081706085892 55.095008407945066
2950.0000000000000 2 2 4
1 2943.1314691822677 55.146408439673117
3100.0000000000000 1 3 4
1 2943.5047144722062 58.221656042757814
3400.0000000000000 0 4 4
1 2936.7646834292382 55.174366522299124
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2900.0000000000000 K
next job: 4 MD duplicate(s) at 2900.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 8 MD duplicate(s) at 3000.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
2900, 2900, 4
Adaptive temp step = 100
2900
2900, 2900, 4
Adaptive temp step = 100
2900
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 8
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1400 ...
Using scale from current temperature folder: 1.0775000000000012
==============================
Iteration 1
Current scale = 1.0775000000000012
Pressure = 12596.928720
New scale = 1.0875000000000012
==============================
Iteration 2
Current scale = 1.0875000000000012
Pressure = -13221.583830
Step reduced to 0.005
New scale = 1.0825000000000014
==============================
Iteration 3
Current scale = 1.0825000000000014
Pressure = -1270.202518
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1500 ...
Using scale from current temperature folder: 1.0825000000000014
==============================
Iteration 1
Current scale = 1.0825000000000014
Pressure = -12176.778090
Step reduced to 0.005
New scale = 1.0775000000000015
==============================
Iteration 2
Current scale = 1.0775000000000015
Pressure = 8150.112100
Step reduced to 0.0025
New scale = 1.0800000000000014
==============================
Iteration 3
Current scale = 1.0800000000000014
Pressure = -10338.824625
Step reduced to 0.00125
New scale = 1.0787500000000014
==============================
Iteration 4
Current scale = 1.0787500000000014
Pressure = 10449.659760
Step reduced to 0.000625
New scale = 1.0793750000000015
==============================
Iteration 5
Current scale = 1.0793750000000015
Pressure = 333.689970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1600 ...
Using scale from current temperature folder: 1.0793750000000015
==============================
Iteration 1
Current scale = 1.0793750000000015
Pressure = 7254.355700
New scale = 1.0893750000000015
==============================
Iteration 2
Current scale = 1.0893750000000015
Pressure = -9939.010666
Step reduced to 0.005
New scale = 1.0843750000000016
==============================
Iteration 3
Current scale = 1.0843750000000016
Pressure = -6472.679773
New scale = 1.0793750000000017
==============================
Iteration 4
Current scale = 1.0793750000000017
Pressure = -1829.614510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1700 ...
Using scale from current temperature folder: 1.0793750000000017
==============================
Iteration 1
Current scale = 1.0793750000000017
Pressure = 2808.127802
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 6 | 2 | 8
2900 | 3 | 1 | 4
3000 | 4 | 4 | 8
3200 | 0 | 8 | 8
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2952.77 K
Uncertainty = 57.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2952.8225749409467 57.671350235558528
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 6 2 8
2900 3 1 4
3000 4 4 8
3200 0 8 8
3600 0 2 2
current fit
1 2952.8225749409467 57.671350235558528
possibilities:
current fit
1 2952.9458900294671 57.192631731197551
possibilities:
500.00000000000000 2 0 2
1 2953.0456628915740 57.904103851376213
1000.0000000000000 2 0 2
1 2952.6125878163739 57.544722180712228
1000.0000000000000 2 0 2
1 2952.8297773572754 57.675701001883645
1500.0000000000000 2 0 2
1 2953.1103490963155 57.465416683601454
1500.0000000000000 2 0 2
1 2953.0022894826689 57.443546447489503
2000.0000000000000 2 0 2
1 2952.9262198138040 57.418914794702907
2000.0000000000000 2 0 2
1 2953.1265280094667 57.747235349061576
2400.0000000000000 8 0 8
1 2954.3679037316006 54.954622116973525
2400.0000000000000 7 1 8
1 2930.0134284415612 102.99823335011497
2800.0000000000000 12 4 16
1 2950.2032993826369 54.324947839785736
2800.0000000000000 14 2 16
1 2976.0519306706510 44.311147898509240
2900.0000000000000 6 2 8
1 2964.1472657078125 51.916955633667037
2900.0000000000000 5 3 8
1 2944.0016866019673 54.433380536629194
3000.0000000000000 8 8 16
1 2965.9207958125453 51.995144865022446
3000.0000000000000 6 10 16
1 2931.9617181817539 48.305108046833396
3200.0000000000000 0 16 16
1 2938.6199485901548 45.210219731070666
3200.0000000000000 4 12 16
1 3005.5670818833355 85.728086162117862
3600.0000000000000 0 4 4
1 2951.4850889834256 55.401635440217255
750.00000000000000 4 0 4
1 2952.7460965907599 57.947238711329938
1250.0000000000000 4 0 4
1 2953.0938550488549 57.649523326481450
1750.0000000000000 4 0 4
1 2952.9680802160860 57.429878349230982
2200.0000000000000 4 0 4
1 2953.4984826721557 56.556448890902338
2600.0000000000000 3 1 4
1 2937.1893918624032 73.840610469003693
2850.0000000000000 3 1 4
1 2956.7829364746326 53.224486899468602
2950.0000000000000 2 2 4
1 2952.5313347480460 53.344051109768934
3100.0000000000000 1 3 4
1 2952.5541752447343 54.933172002512187
3400.0000000000000 0 4 4
1 2949.1692851087109 51.946568507936924
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2900.0000000000000 K
next job: 4 MD duplicate(s) at 2900.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 16 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
2900, 2900, 4
Adaptive temp step = 100
2900
2900, 2900, 4
Adaptive temp step = 100
2900
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
2800, 2800, 16
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1800 ...
Using scale from current temperature folder: 1.077500000000001
==============================
Iteration 1
Current scale = 1.077500000000001
Pressure = 834.872680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1900 ...
Using scale from current temperature folder: 1.077500000000001
==============================
Iteration 1
Current scale = 1.077500000000001
Pressure = 1765.792240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2000 ...
Using scale from current temperature folder: 1.077500000000001
==============================
Iteration 1
Current scale = 1.077500000000001
Pressure = -7089.954180
Step reduced to 0.005
New scale = 1.0725000000000011
==============================
Iteration 2
Current scale = 1.0725000000000011
Pressure = 3252.553150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2100 ...
Using scale from current temperature folder: 1.0725000000000011
==============================
Iteration 1
Current scale = 1.0725000000000011
Pressure = -4314.844067
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2200 ...
Using scale from current temperature folder: 1.0725000000000011
==============================
Iteration 1
Current scale = 1.0725000000000011
Pressure = 3513.849130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2300 ...
Using scale from current temperature folder: 1.0725000000000011
==============================
Iteration 1
Current scale = 1.0725000000000011
Pressure = 6577.533190
New scale = 1.0825000000000011
==============================
Iteration 2
Current scale = 1.0825000000000011
Pressure = -11332.440800
Step reduced to 0.005
New scale = 1.0775000000000012
==============================
Iteration 3
Current scale = 1.0775000000000012
Pressure = -4695.503450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2400 ...
Using scale from current temperature folder: 1.0775000000000012
==============================
Iteration 1
Current scale = 1.0775000000000012
Pressure = 516.965230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 2500 ...
Using scale from current temperature folder: 1.0775000000000012
==============================
Iteration 1
Current scale = 1.0775000000000012
Pressure = -8765.748552
Step reduced to 0.005
New scale = 1.0725000000000013
==============================
Iteration 2
Current scale = 1.0725000000000013
Pressure = -9180.133951
New scale = 1.0675000000000014
==============================
Iteration 3
Current scale = 1.0675000000000014
Pressure = 20170.002000
Step reduced to 0.0025
New scale = 1.0700000000000014
==============================
Iteration 4
Current scale = 1.0700000000000014
Pressure = 3394.832290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 46 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 12 | 4 | 16
2900 | 3 | 1 | 4
3000 | 4 | 4 | 8
3200 | 0 | 8 | 8
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2949.84 K
Uncertainty = 54.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2949.7605205968403 54.443933760380020
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 12 4 16
2900 3 1 4
3000 4 4 8
3200 0 8 8
3600 0 2 2
current fit
1 2949.7605205968403 54.443933760380020
possibilities:
current fit
1 2949.7108490547107 54.212056502667608
possibilities:
500.00000000000000 2 0 2
1 2950.1279777469690 54.355759824997371
1000.0000000000000 2 0 2
1 2949.8926194288269 54.314071908412231
1000.0000000000000 2 0 2
1 2950.0637717187997 54.308775462449042
1500.0000000000000 2 0 2
1 2949.8301568586580 54.166130462475643
1500.0000000000000 2 0 2
1 2950.1772750835116 54.395091458865288
2000.0000000000000 2 0 2
1 2950.2036385823722 54.488663854670264
2000.0000000000000 2 0 2
1 2950.1043504605477 54.347971808728552
2400.0000000000000 8 0 8
1 2949.9868069885088 52.698832911176105
2400.0000000000000 7 1 8
1 2953.7966318816743 91.974918167910801
2900.0000000000000 6 2 8
1 2960.3683864214709 51.902089158724486
2900.0000000000000 5 3 8
1 2943.6932155729633 51.253684684560739
3000.0000000000000 8 8 16
1 2963.3139862546641 50.498479729447695
3000.0000000000000 6 10 16
1 2930.6614249678050 43.058434942645285
3200.0000000000000 0 16 16
1 2930.4086705979894 40.710898437469361
3200.0000000000000 4 12 16
1 3010.5752062050547 78.924523278793188
3600.0000000000000 0 4 4
1 2947.7124257316477 51.834198689115624
750.00000000000000 4 0 4
1 2950.1123334011127 54.133541073354202
1250.0000000000000 4 0 4
1 2949.9193155971075 54.272395475367830
1750.0000000000000 4 0 4
1 2949.8914134154666 54.272335926775085
2200.0000000000000 4 0 4
1 2949.5544096175827 53.693229154796114
2600.0000000000000 3 1 4
1 2946.1997651855536 66.676672634566657
2850.0000000000000 3 1 4
1 2953.7428721988808 51.971828859929737
2950.0000000000000 2 2 4
1 2950.2532086697938 51.079050726063471
3100.0000000000000 1 3 4
1 2949.8962574411457 50.446731513528299
3400.0000000000000 0 4 4
1 2943.2254391065953 47.988464010175534
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2900.0000000000000 K
next job: 4 MD duplicate(s) at 2900.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 16 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
2900, 2900, 4
Adaptive temp step = 100
2900
2900, 2900, 4
Adaptive temp step = 100
2900
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 16
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1800 ...
Using scale from current temperature folder: 1.0775000000000012
==============================
Iteration 1
Current scale = 1.0775000000000012
Pressure = 15239.314300
New scale = 1.0875000000000012
==============================
Iteration 2
Current scale = 1.0875000000000012
Pressure = 15432.575700
New scale = 1.0975000000000013
==============================
Iteration 3
Current scale = 1.0975000000000013
Pressure = 1737.599140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1900 ...
Using scale from current temperature folder: 1.0975000000000013
==============================
Iteration 1
Current scale = 1.0975000000000013
Pressure = -10761.153382
Step reduced to 0.005
New scale = 1.0925000000000014
==============================
Iteration 2
Current scale = 1.0925000000000014
Pressure = 2477.204957
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 2000 ...
Using scale from current temperature folder: 1.0925000000000014
==============================
Iteration 1
Current scale = 1.0925000000000014
Pressure = -4327.544490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 2100 ...
Using scale from current temperature folder: 1.0925000000000014
==============================
Iteration 1
Current scale = 1.0925000000000014
Pressure = 3040.954630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 2200 ...
Using scale from current temperature folder: 1.0925000000000014
==============================
Iteration 1
Current scale = 1.0925000000000014
Pressure = 2626.897950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 2300 ...
Using scale from current temperature folder: 1.0925000000000014
==============================
Iteration 1
Current scale = 1.0925000000000014
Pressure = -5093.323900
Step reduced to 0.005
New scale = 1.0875000000000015
==============================
Iteration 2
Current scale = 1.0875000000000015
Pressure = 3643.706260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 2400 ...
Using scale from current temperature folder: 1.0875000000000015
==============================
Iteration 1
Current scale = 1.0875000000000015
Pressure = -3177.653429
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 2500 ...
Using scale from current temperature folder: 1.0875000000000015
==============================
Iteration 1
Current scale = 1.0875000000000015
Pressure = -4546.712210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 54 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 27
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 12 | 4 | 16
2900 | 3 | 1 | 4
3000 | 4 | 4 | 8
3200 | 0 | 16 | 16
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2930.61 K
Uncertainty = 40.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2930.3738136250854 40.593154647969513
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 12 4 16
2900 3 1 4
3000 4 4 8
3200 0 16 16
3600 0 2 2
current fit
1 2930.3738136250854 40.593154647969513
possibilities:
current fit
1 2930.2347539198904 40.613673216278592
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 -12.007795 0.129113 1006.724036 16.795815 1625.143264 -0.00000076 down 8.450e-08
1500/1 -11.998902 0.192171 1498.405845 17.547819 -914.593786 -0.00000520 down 4.120e-08
2000/1 -11.927832 0.257571 2008.347375 18.357361 -4069.656789 -0.00000173 down 1.980e-07
2400/1 -11.884713 0.310537 2421.337290 18.752612 967.936738 -0.00000223 down 2.740e-07
2400/2 -11.845897 0.306653 2391.050035 19.026538 -1040.753731 0.00000054 up 3.020e-07
2400/3 -11.848610 0.307201 2395.322390 18.905045 -1146.191420 -0.00000385 down 3.930e-07
2400/4 -11.877055 0.305580 2382.682425 18.873966 -2136.090412 0.00000009 up 1.070e-07
2800/1 -11.730704 0.355950 2775.433440 19.818450 2573.299135 0.00000671 up 6.080e-07
2800/10 -11.753375 0.359532 2803.359770 19.802550 1056.650753 -0.00000228 down 3.080e-07
2800/11 -11.690845 0.353864 2759.167400 20.229614 3693.609255 0.00000678 up 9.040e-06
2800/12 -11.729077 0.361931 2822.067450 19.934343 248.151879 0.00000410 up 3.760e-07
2800/13 -11.762604 0.357323 2786.139765 19.725230 -873.314485 -0.00000277 down 1.200e-07
2800/14 -11.695308 0.362860 2829.315015 19.966585 4209.931909 0.00000160 up 8.860e-07
2800/15 -11.749918 0.359468 2802.866175 19.752345 1374.875000 -0.00000397 down 8.570e-07
2800/16 -11.721546 0.358241 2793.298450 19.869429 2903.755230 0.00000476 up 1.270e-07
2800/2 -11.771279 0.350194 2730.548830 19.415832 10614.216656 0.00000232 up 7.780e-08
2800/3 -11.788710 0.355878 2774.867140 19.514017 3400.072528 -0.00000096 down 4.370e-07
2800/4 -11.784993 0.368995 2877.145390 19.556963 8610.405805 -0.00000231 down 6.020e-07
2800/5 -11.714496 0.357568 2788.044360 19.952961 531.135697 0.00000587 up 2.650e-06
2800/6 -11.626897 0.343170 2675.782290 20.574733 11524.579442 0.00001383 up 1.380e-05
2800/7 -11.738992 0.354856 2766.898375 19.959087 -3336.795617 -0.00000228 down 3.310e-07
2800/8 -11.684505 0.358257 2793.423610 19.863673 13103.899793 0.00001198 up 8.570e-06
2800/9 -11.664796 0.353446 2755.910905 20.200800 3764.696368 0.00000763 up 3.770e-06
2900/1 -11.735200 0.381481 2974.506565 19.702164 -563.530740 -0.00000856 down 1.040e-06
2900/2 -11.687190 0.373822 2914.783255 20.122235 20.031868 0.00000909 up 2.640e-06
2900/3 -11.595883 0.359815 2805.567435 20.775765 5666.539442 0.00001779 up 1.160e-05
2900/4 -11.707887 0.378509 2951.328135 20.114947 3218.085489 0.00000380 up 3.260e-07
3000/1 -11.684372 0.384578 2998.654395 20.039935 10250.050235 0.00000501 up 3.580e-07
3000/2 -11.613554 0.387135 3018.592465 20.495000 15765.515215 0.00000948 up 1.460e-05
3000/3 -11.539774 0.378101 2948.151040 21.281968 11477.122467 0.00000909 up 4.320e-05
3000/4 -11.624703 0.387182 3018.954390 20.344930 13236.931705 0.00001655 up 2.070e-06
3000/5 -11.545218 0.379377 2958.101085 20.586425 19623.548055 0.00002544 up 2.410e-05
3000/6 -11.632936 0.383641 2991.342610 20.705046 3978.070303 0.00000724 up 5.900e-06
3000/7 -11.643119 0.373576 2912.870010 20.670646 -1419.011485 0.00000923 up 9.720e-07
3000/8 -11.693356 0.388870 3032.120220 20.024100 3745.629048 0.00000513 up 1.780e-07
3200/1 -11.492967 0.411291 3206.941510 21.068610 15723.247905 0.00002168 up 5.920e-05
3200/10 -11.488671 0.409168 3190.385800 21.620617 16311.115800 0.00001174 up 5.100e-05
3200/11 -11.531219 0.410306 3199.258790 21.488594 8600.113408 0.00000194 up 5.190e-05
3200/12 -11.512432 0.411036 3204.954740 21.482994 15794.655230 0.00001284 up 5.720e-05
3200/13 -11.474076 0.408698 3186.722790 21.991072 11812.816390 0.00001080 up 6.120e-05
3200/14 -11.490264 0.401639 3131.681565 21.486952 11278.364380 0.00001834 up 8.270e-05
3200/15 -11.453615 0.406286 3167.917300 21.848517 6688.024944 0.00001514 up 8.220e-05
3200/16 -11.491528 0.406117 3166.599590 21.828274 11438.728165 0.00000966 up 7.040e-05
3200/2 -11.541409 0.411365 3207.519365 20.873830 23009.800200 0.00002909 up 5.540e-05
3200/3 -11.459970 0.408724 3186.923840 22.030675 10629.146880 0.00000822 up 5.910e-05
3200/4 -11.502696 0.414210 3229.703200 21.678623 10703.032635 0.00000666 up 4.350e-05
3200/5 -11.478791 0.403816 3148.654870 21.595573 12701.868885 0.00000261 up 8.350e-05
3200/6 -11.487225 0.417082 3252.094670 21.438598 12603.701710 0.00000789 up 6.680e-05
3200/7 -11.523677 0.410682 3202.188310 20.849135 23489.835080 0.00002308 up 4.060e-05
3200/8 -11.530948 0.412574 3216.945235 21.491017 12089.657515 0.00001718 up 6.220e-05
3200/9 -11.500371 0.406304 3168.053630 21.815186 14363.806420 0.00000097 up 1.220e-05
3600/1 -11.415916 0.456367 3558.406240 22.233903 14162.421162 0.00000532 up 4.900e-05
3600/2 -11.437889 0.460506 3590.684880 22.458524 9767.167538 0.00000578 up 9.110e-05
500/1 -12.076693 0.064977 506.642239 16.476684 632.427017 -0.00000007 down 6.660e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/summary.out
Collected 54 folders
Wrote phase_pred.csv
Label counts:
solid = 27
liquid = 27
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 12 | 4 | 16
2900 | 3 | 1 | 4
3000 | 4 | 4 | 8
3200 | 0 | 16 | 16
3600 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2930.48 K
Uncertainty = 40.74 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8d7646d4-b6f8-4aed-a5a8-5ed2769674b0/C16N16Gd32/Dir_lammps/cost_table.out
Collected 176 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 54
Total log files (incl. subruns) = 176
Total wall time = 21:23:45
Total seconds = 77025
Total GPU hours = 21.40
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2930.479624908692
STD_LMP = 40.74331158290156
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.75397422
PBE_energy_eV_per_atom = -7.02074560
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.64872207
PBE_energy_eV_per_atom = -6.90997755
DH_LMP_raw_PBE = 0.10525215 eV/atom
DH_LMP_PBE = 0.10525215 eV/atom
DH_PBE = 0.11076805 eV/atom
Cp_solid_PBE = 1.56050100e-04 eV/atom/K
Cp_liquid_PBE = 2.99217847e-04 eV/atom/K
Cp_avg_PBE = 2.27633973e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.11076805 eV/atom
MT_PBE = 3084.05598650 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Gd 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.