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:
-3.7686419999999998 6.5274809999999999 7.7072649999999996
8.7934979999999996 6.5274809999999999 0.0000000000000000
-3.7686419999999998 6.5274809999999999 -7.7072649999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.780 10.951 10.780 85.400 91.278 85.400
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
-3.9802135623389003E-002 7.9604271246778005E-002 -3.9802135623389003E-002
5.3619459022554022E-002 4.5959536305046310E-002 5.3619459022554022E-002
6.4873856030641219E-002 0.0000000000000000 -6.4873856030641219E-002
In SUPER-cell, number of atoms: 60 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps
['B', 'N']
elements: ['B', 'N']
counts: [60, 60]
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 = 4532.547761
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 = 12981.530930
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -39752.655500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -14202.382110
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 12981.472740
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -1551.428870
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 6843.321434
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -41007.876300
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -17640.911320
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 6844.813269
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = -6070.173863
Step reduced to 0.00125
New scale = 1.0037500000000004
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0037500000000004
==============================
Iteration 1
Current scale = 1.0037500000000004
Pressure = 15817.359820
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = -33491.704100
Step reduced to 0.005
New scale = 1.0087500000000005
==============================
Iteration 3
Current scale = 1.0087500000000005
Pressure = -11031.031830
New scale = 1.0037500000000006
==============================
Iteration 4
Current scale = 1.0037500000000006
Pressure = 15789.970060
Step reduced to 0.0025
New scale = 1.0062500000000005
==============================
Iteration 5
Current scale = 1.0062500000000005
Pressure = 1022.183437
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/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 = 6638.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.2124994257456
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: 1.0062500000000005
==============================
Iteration 1
Current scale = 1.0062500000000005
Pressure = 8347.149568
New scale = 1.0162500000000005
==============================
Iteration 2
Current scale = 1.0162500000000005
Pressure = -37315.880600
Step reduced to 0.005
New scale = 1.0112500000000006
==============================
Iteration 3
Current scale = 1.0112500000000006
Pressure = -12042.921870
New scale = 1.0062500000000008
==============================
Iteration 4
Current scale = 1.0062500000000008
Pressure = 7346.440597
Step reduced to 0.0025
New scale = 1.0087500000000007
==============================
Iteration 5
Current scale = 1.0087500000000007
Pressure = 856.245198
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10797.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10836.462795602081
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
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: 1.0062500000000005
==============================
Iteration 1
Current scale = 1.0062500000000005
Pressure = -804.538072
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10420.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10394.897967449026
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 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
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0062500000000005
==============================
Iteration 1
Current scale = 1.0062500000000005
Pressure = 2870.025493
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0062500000000005
==============================
Iteration 1
Current scale = 1.0062500000000005
Pressure = 14387.344880
New scale = 1.0162500000000005
==============================
Iteration 2
Current scale = 1.0162500000000005
Pressure = -37297.679400
Step reduced to 0.005
New scale = 1.0112500000000006
==============================
Iteration 3
Current scale = 1.0112500000000006
Pressure = -13734.540231
New scale = 1.0062500000000008
==============================
Iteration 4
Current scale = 1.0062500000000008
Pressure = 14749.342730
Step reduced to 0.0025
New scale = 1.0087500000000007
==============================
Iteration 5
Current scale = 1.0087500000000007
Pressure = 2934.891842
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0087500000000007
==============================
Iteration 1
Current scale = 1.0087500000000007
Pressure = -11169.491400
Step reduced to 0.005
New scale = 1.0037500000000008
==============================
Iteration 2
Current scale = 1.0037500000000008
Pressure = 21864.580470
Step reduced to 0.0025
New scale = 1.0062500000000008
==============================
Iteration 3
Current scale = 1.0062500000000008
Pressure = 4269.082420
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0087500000000007
==============================
Iteration 1
Current scale = 1.0087500000000007
Pressure = 5581.745622
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = -48090.974400
Step reduced to 0.005
New scale = 1.0137500000000008
==============================
Iteration 3
Current scale = 1.0137500000000008
Pressure = -25768.614690
New scale = 1.008750000000001
==============================
Iteration 4
Current scale = 1.008750000000001
Pressure = -6051.242030
New scale = 1.003750000000001
==============================
Iteration 5
Current scale = 1.003750000000001
Pressure = 15647.413030
Step reduced to 0.0025
New scale = 1.006250000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.006250000000001
==============================
Iteration 1
Current scale = 1.006250000000001
Pressure = 6525.836260
New scale = 1.016250000000001
==============================
Iteration 2
Current scale = 1.016250000000001
Pressure = -33943.204600
Step reduced to 0.005
New scale = 1.011250000000001
==============================
Iteration 3
Current scale = 1.011250000000001
Pressure = -15459.292210
New scale = 1.0062500000000012
==============================
Iteration 4
Current scale = 1.0062500000000012
Pressure = 9591.886340
Step reduced to 0.0025
New scale = 1.0087500000000011
==============================
Iteration 5
Current scale = 1.0087500000000011
Pressure = -9079.081120
Step reduced to 0.00125
New scale = 1.0075000000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0075000000000012
==============================
Iteration 1
Current scale = 1.0075000000000012
Pressure = -8813.078090
Step reduced to 0.005
New scale = 1.0025000000000013
==============================
Iteration 2
Current scale = 1.0025000000000013
Pressure = 25112.817090
Step reduced to 0.0025
New scale = 1.0050000000000012
==============================
Iteration 3
Current scale = 1.0050000000000012
Pressure = 19116.619855
New scale = 1.0075000000000012
==============================
Iteration 4
Current scale = 1.0075000000000012
Pressure = -8768.450768
Step reduced to 0.00125
New scale = 1.0062500000000012
==============================
Iteration 5
Current scale = 1.0062500000000012
Pressure = 8674.519880
Step reduced to 0.000625
New scale = 1.0068750000000013
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2812.98 K
Uncertainty = 6916.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2812.9785644606236 6900.5990732878745
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
=== 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: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0068750000000013
==============================
Iteration 1
Current scale = 1.0068750000000013
Pressure = 9631.112820
New scale = 1.0168750000000013
==============================
Iteration 2
Current scale = 1.0168750000000013
Pressure = -19669.938720
Step reduced to 0.005
New scale = 1.0118750000000014
==============================
Iteration 3
Current scale = 1.0118750000000014
Pressure = -21138.092226
New scale = 1.0068750000000015
==============================
Iteration 4
Current scale = 1.0068750000000015
Pressure = 3207.212800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3793.33 K
Uncertainty = 9613.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3793.3294125080001 9594.2735852196965
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 1 0 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 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
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0068750000000015
==============================
Iteration 1
Current scale = 1.0068750000000015
Pressure = -1104.198010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0068750000000015
==============================
Iteration 1
Current scale = 1.0068750000000015
Pressure = -2455.777590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0068750000000015
==============================
Iteration 1
Current scale = 1.0068750000000015
Pressure = -5421.192200
Step reduced to 0.005
New scale = 1.0018750000000016
==============================
Iteration 2
Current scale = 1.0018750000000016
Pressure = 29853.899500
Step reduced to 0.0025
New scale = 1.0043750000000016
==============================
Iteration 3
Current scale = 1.0043750000000016
Pressure = 29989.057250
New scale = 1.0068750000000015
==============================
Iteration 4
Current scale = 1.0068750000000015
Pressure = 17458.904446
New scale = 1.0093750000000015
==============================
Iteration 5
Current scale = 1.0093750000000015
Pressure = 5589.831562
New scale = 1.0118750000000014
Now running full trajectory...
Completed!
==============================
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0118750000000014
==============================
Iteration 1
Current scale = 1.0118750000000014
Pressure = -1257.876940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 16
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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 4 | 0 | 4
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 33730.66 K
Uncertainty = 8616.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 33730.656823999998 8601.4787018327370
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 4 0 4
3600 1 0 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0118750000000014
==============================
Iteration 1
Current scale = 1.0118750000000014
Pressure = 49378.214700
New scale = 1.0218750000000014
==============================
Iteration 2
Current scale = 1.0218750000000014
Pressure = 24998.160200
New scale = 1.0318750000000014
==============================
Iteration 3
Current scale = 1.0318750000000014
Pressure = 21301.171670
New scale = 1.0418750000000014
==============================
Iteration 4
Current scale = 1.0418750000000014
Pressure = 21532.367620
New scale = 1.0518750000000014
==============================
Iteration 5
Current scale = 1.0518750000000014
Pressure = 14069.293100
New scale = 1.0618750000000015
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 16
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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 4 | 0 | 4
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4054.84 K
Uncertainty = 11038.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4054.8436722375463 11070.200682690018
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 4 0 4
3600 1 0 1
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0118750000000014
==============================
Iteration 1
Current scale = 1.0118750000000014
Pressure = 9697.993940
New scale = 1.0218750000000014
==============================
Iteration 2
Current scale = 1.0218750000000014
Pressure = -22757.440115
Step reduced to 0.005
New scale = 1.0168750000000015
==============================
Iteration 3
Current scale = 1.0168750000000015
Pressure = 22446.665800
Step reduced to 0.0025
New scale = 1.0193750000000015
==============================
Iteration 4
Current scale = 1.0193750000000015
Pressure = 9915.808794
New scale = 1.0218750000000014
==============================
Iteration 5
Current scale = 1.0218750000000014
Pressure = -3786.721180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0218750000000014
==============================
Iteration 1
Current scale = 1.0218750000000014
Pressure = 2922.554670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0218750000000014
==============================
Iteration 1
Current scale = 1.0218750000000014
Pressure = 22187.575500
New scale = 1.0318750000000014
==============================
Iteration 2
Current scale = 1.0318750000000014
Pressure = 140.389920
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0618750000000015
==============================
Iteration 1
Current scale = 1.0618750000000015
Pressure = 12165.328660
New scale = 1.0718750000000015
==============================
Iteration 2
Current scale = 1.0718750000000015
Pressure = 1429.678660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0718750000000015
==============================
Iteration 1
Current scale = 1.0718750000000015
Pressure = 16830.201600
New scale = 1.0818750000000015
==============================
Iteration 2
Current scale = 1.0818750000000015
Pressure = 5218.628400
New scale = 1.0918750000000015
==============================
Iteration 3
Current scale = 1.0918750000000015
Pressure = 9702.808090
New scale = 1.1018750000000015
==============================
Iteration 4
Current scale = 1.1018750000000015
Pressure = 1561.462890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.1018750000000015
==============================
Iteration 1
Current scale = 1.1018750000000015
Pressure = 2701.016720
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3513.96 K
Uncertainty = 461.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3516.8891169196822 468.43340748869622
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 4 0 4
3600 1 3 4
4000 0 4 4
current fit
1 3516.8891169196822 468.43340748869622
possibilities:
current fit
1 3514.6475117666801 463.53965796582486
possibilities:
500.00000000000000 2 0 2
1 3513.0571397224135 460.34415066855178
1000.0000000000000 2 0 2
1 3512.2643240042371 459.04559608786809
1000.0000000000000 2 0 2
1 3513.3775940205182 455.90712227352799
1500.0000000000000 2 0 2
1 3505.1438388999422 436.02777406680190
1500.0000000000000 2 0 2
1 3503.0262258183543 433.37862784483201
2000.0000000000000 2 0 2
1 3492.7381765997698 403.32456888138728
2000.0000000000000 2 0 2
1 3494.8888149511881 407.17646532580528
2400.0000000000000 8 0 8
1 3457.4223351738310 286.36695419292784
2400.0000000000000 7 1 8
1 3295.4395101451591 11238.986074845654
2800.0000000000000 6 2 8
1 3304.8143051018401 925.11560837316085
2800.0000000000000 7 1 8
1 3478.2881860490793 269.54298532479845
3200.0000000000000 8 0 8
1 3627.8186563546137 439.82249717619828
3200.0000000000000 4 4 8
1 3198.9547536674372 226.13353744129688
3600.0000000000000 2 6 8
1 3382.2731256874217 214.75029682682759
3600.0000000000000 4 4 8
1 3518.9624510832668 9593.5678744358447
4000.0000000000000 0 8 8
1 3341.4933646298741 169.45785088087652
750.00000000000000 4 0 4
1 3512.3416054493791 458.90920119932383
1250.0000000000000 4 0 4
1 3496.7999798307069 415.01980840624901
1750.0000000000000 4 0 4
1 3475.3589467338315 352.62684316226159
2200.0000000000000 4 0 4
1 3459.7481817510593 304.04075125776200
2600.0000000000000 3 1 4
1 3271.4866446680044 9248.6832560502189
3000.0000000000000 3 1 4
1 3340.6989326030380 509.76427898118743
3400.0000000000000 2 2 4
1 3481.9186011162369 352.38123755684245
3800.0000000000000 0 4 4
1 3320.1546216515667 164.35368499022491
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3800, 3800, 4
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1000 ...
Using closest available scale or default: 1.1018750000000015
==============================
Iteration 1
Current scale = 1.1018750000000015
Pressure = -7475.690493
Step reduced to 0.005
New scale = 1.0968750000000016
==============================
Iteration 2
Current scale = 1.0968750000000016
Pressure = -5400.616520
New scale = 1.0918750000000017
==============================
Iteration 3
Current scale = 1.0918750000000017
Pressure = -355.901710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1100 ...
Using scale from current temperature folder: 1.0918750000000017
==============================
Iteration 1
Current scale = 1.0918750000000017
Pressure = -5617.147520
Step reduced to 0.005
New scale = 1.0868750000000018
==============================
Iteration 2
Current scale = 1.0868750000000018
Pressure = -11247.557580
New scale = 1.081875000000002
==============================
Iteration 3
Current scale = 1.081875000000002
Pressure = 9827.327400
Step reduced to 0.0025
New scale = 1.0843750000000019
==============================
Iteration 4
Current scale = 1.0843750000000019
Pressure = 8768.871400
New scale = 1.0868750000000018
==============================
Iteration 5
Current scale = 1.0868750000000018
Pressure = 161.434031
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1200 ...
Using scale from current temperature folder: 1.0868750000000018
==============================
Iteration 1
Current scale = 1.0868750000000018
Pressure = -2049.595220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1300 ...
Using scale from current temperature folder: 1.0868750000000018
==============================
Iteration 1
Current scale = 1.0868750000000018
Pressure = -5682.990230
Step reduced to 0.005
New scale = 1.081875000000002
==============================
Iteration 2
Current scale = 1.081875000000002
Pressure = -3076.687700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3318.96 K
Uncertainty = 163.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3320.2543842458172 164.42798632388894
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 4 0 4
3600 1 3 4
3800 0 4 4
4000 0 4 4
current fit
1 3320.2543842458172 164.42798632388894
possibilities:
current fit
1 3319.7699200003453 164.21504255678764
possibilities:
500.00000000000000 2 0 2
1 3319.9353072835202 163.82337033111381
1000.0000000000000 2 0 2
1 3320.0860442914041 164.69423635754455
1000.0000000000000 2 0 2
1 3318.4520234625320 163.79864181627246
1500.0000000000000 2 0 2
1 3320.1657141218852 164.74299818772388
1500.0000000000000 2 0 2
1 3319.4509338410517 163.84941136031978
2000.0000000000000 2 0 2
1 3321.3621410126971 163.23641775674812
2000.0000000000000 2 0 2
1 3319.9362911265689 163.10597329570427
2400.0000000000000 8 0 8
1 3328.4923904632687 153.34750120918076
2400.0000000000000 7 1 8
1 3246.5763435151057 254.33978743588497
2800.0000000000000 6 2 8
1 3275.4125828497304 172.75807357082613
2800.0000000000000 7 1 8
1 3354.8057816217952 140.14949521706217
3200.0000000000000 8 0 8
1 3425.1732303055173 130.31305125718674
3200.0000000000000 4 4 8
1 3137.7291644738430 151.85218546391789
3600.0000000000000 2 6 8
1 3311.2218983962362 150.61430170893595
3600.0000000000000 4 4 8
1 3457.0204636290109 193.62807676296976
3800.0000000000000 0 8 8
1 3281.0656999380726 140.95051140260921
3800.0000000000000 1 7 8
1 3332.9242749721338 161.24903776970783
4000.0000000000000 0 8 8
1 3296.3430590197108 144.35641654931433
750.00000000000000 4 0 4
1 3319.4044295590734 164.24099954965058
1250.0000000000000 4 0 4
1 3319.5245090443291 164.26824078472424
1750.0000000000000 4 0 4
1 3320.2634532779671 162.77453377072226
2200.0000000000000 4 0 4
1 3324.4017445031523 158.15473004896879
2600.0000000000000 3 1 4
1 3253.7905075070603 204.08198000154465
3000.0000000000000 3 1 4
1 3311.1321102881329 152.59864623747592
3400.0000000000000 2 2 4
1 3338.8582765559836 148.17262587752523
3700.0000000000000 0 4 4
1 3269.9674988942893 139.51218279971400
3900.0000000000000 0 4 4
1 3290.5744463081164 143.28338389267552
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 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
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
3800, 3800, 4
Adaptive temp step = 100
3800
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0118750000000014
==============================
Iteration 1
Current scale = 1.0118750000000014
Pressure = -16081.055820
Step reduced to 0.005
New scale = 1.0068750000000015
==============================
Iteration 2
Current scale = 1.0068750000000015
Pressure = 3891.009088
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0068750000000015
==============================
Iteration 1
Current scale = 1.0068750000000015
/projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps
['B', 'N']
elements: ['B', 'N']
counts: [60, 60]
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/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 29 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 4 | 1 | 5
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3262.17 K
Uncertainty = 163.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3262.2107282002230 162.96113858225300
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 4 1 5
3600 1 3 4
3800 0 4 4
4000 0 4 4
current fit
1 3262.2107282002230 162.96113858225300
possibilities:
current fit
1 3262.4082058941381 162.98428495556797
possibilities:
500.00000000000000 2 0 2
1 3262.4427623033857 162.91488457823201
1000.0000000000000 2 0 2
1 3261.7996756497787 162.97268960951664
1000.0000000000000 2 0 2
1 3261.9836057314365 163.14068252382683
1500.0000000000000 2 0 2
1 3261.3275623108252 162.23149714024896
1500.0000000000000 2 0 2
1 3262.2184821790452 162.80145530568350
2000.0000000000000 2 0 2
1 3262.2554311966692 161.35977210590787
2000.0000000000000 2 0 2
1 3262.8136687036722 162.62637715992167
2400.0000000000000 8 0 8
1 3274.0154301066809 149.91743022275850
2400.0000000000000 7 1 8
1 3189.0963859500966 229.17877894514126
2800.0000000000000 6 2 8
1 3230.8917551221653 163.71136496281460
2800.0000000000000 7 1 8
1 3303.1813474402857 136.80584832932192
3200.0000000000000 8 2 10
1 3338.5774295675683 137.08835821776213
3200.0000000000000 5 5 10
1 3143.8775645090727 144.27820074324714
3600.0000000000000 2 6 8
1 3258.6940696398337 152.22195275750403
3600.0000000000000 3 5 8
1 3322.7527872431069 170.08977284147554
3800.0000000000000 0 8 8
1 3228.9604794334591 140.84053504008713
3800.0000000000000 1 7 8
1 3276.8516249288696 163.19812485785084
4000.0000000000000 0 8 8
1 3240.4696066826873 144.27105821012853
750.00000000000000 4 0 4
1 3262.8547646864395 163.23057421497526
1250.0000000000000 4 0 4
1 3262.5850247291578 163.11474239957127
1750.0000000000000 4 0 4
1 3262.8260262400340 160.59956914251575
2200.0000000000000 4 0 4
1 3267.8257187421614 155.44213547396672
2600.0000000000000 3 1 4
1 3204.4573905143438 189.76126015014825
3000.0000000000000 3 1 4
1 3268.1827866440553 147.11270200708850
3400.0000000000000 2 2 4
1 3291.6260580475391 151.02473599489664
3700.0000000000000 0 4 4
1 3219.7339491780276 139.45533965065914
3900.0000000000000 0 4 4
1 3234.9450341719776 142.37397244256124
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
3800, 3800, 4
Adaptive temp step = 100
3800
2800, 2800, 8
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1400 ...
Using scale from current temperature folder: 1.0068750000000013
==============================
Iteration 1
Current scale = 1.0068750000000013
Pressure = -829.726524
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1500 ...
Using scale from current temperature folder: 1.0068750000000013
==============================
Iteration 1
Current scale = 1.0068750000000013
Pressure = 11177.704190
New scale = 1.0168750000000013
==============================
Iteration 2
Current scale = 1.0168750000000013
Pressure = -38994.202800
Step reduced to 0.005
New scale = 1.0118750000000014
==============================
Iteration 3
Current scale = 1.0118750000000014
Pressure = -15573.643750
New scale = 1.0068750000000015
==============================
Iteration 4
Current scale = 1.0068750000000015
Pressure = -3213.202630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1600 ...
Using scale from current temperature folder: 1.0068750000000015
==============================
Iteration 1
Current scale = 1.0068750000000015
Pressure = 1183.499994
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1700 ...
Using scale from current temperature folder: 1.0068750000000015
==============================
Iteration 1
Current scale = 1.0068750000000015
Pressure = -3453.757625
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 7 | 1 | 8
3200 | 4 | 1 | 5
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3303.34 K
Uncertainty = 137.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3303.3100424804679 136.26328354738800
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 7 1 8
3200 4 1 5
3600 1 3 4
3800 0 4 4
4000 0 4 4
current fit
1 3303.3100424804679 136.26328354738800
possibilities:
current fit
1 3303.2265132901780 137.35421713652948
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ---
1000/1 -8.656280 0.128692 999.766961 10.557045 -887.130342 0.00000016 up 4.800e-08
1500/1 -8.587217 0.190915 1483.164520 10.592320 -5155.490364 0.00000060 up 9.050e-08
2000/1 -8.517945 0.254129 1974.250770 10.564157 2575.759142 0.00000075 up 8.750e-08
2400/1 -8.464147 0.307146 2386.127515 10.576623 1355.839589 0.00000025 up 1.930e-09
2400/2 -8.469807 0.312685 2429.157070 10.564790 3388.916449 -0.00000104 down 1.980e-07
2400/3 -8.465180 0.308581 2397.274420 10.550779 6963.734500 -0.00000025 down 1.300e-07
2400/4 -8.464483 0.309037 2400.814325 10.590329 4422.427879 -0.00000014 down 2.810e-08
2800/1 -8.404032 0.356198 2767.200980 10.517733 13112.511840 -0.00000027 down 4.510e-06
2800/2 -8.364857 0.360248 2798.663875 10.543797 13057.211005 -0.00000431 down 7.880e-07
2800/3 -8.361902 0.358357 2783.967045 10.576320 8170.221725 0.00000060 up 4.580e-08
2800/4 -8.366834 0.361602 2809.181125 10.580496 6571.743436 0.00000142 up 8.450e-08
2800/5 -8.359800 0.361581 2809.016450 10.530606 12770.163348 -0.00000294 down 7.320e-07
2800/6 -8.333527 0.360210 2798.362010 10.542652 15697.429385 -0.00000840 down 3.890e-07
2800/7 -8.404709 0.358425 2784.495250 10.601399 4116.177259 -0.00000044 down 1.610e-07
2800/8 -8.361516 0.357292 2775.698450 10.574781 8437.188305 0.00000057 up 2.310e-07
3200/1 -8.283389 0.411276 3195.084580 10.581713 7258.847095 -0.00000725 down 2.560e-09
3200/2 -8.300248 0.416166 3233.068710 10.612870 4459.272314 -0.00001038 down 5.310e-07
3200/3 -8.180969 0.415037 3224.302280 10.450424 12445.941247 -0.00000166 down 2.140e-06
3200/4 -8.297424 0.411300 3195.267190 10.480196 23522.052550 -0.00000272 down 6.550e-07
3200/5 -8.143234 0.404341 3141.202790 10.592183 -4091.571310 -0.00000848 down 6.560e-06
3600/1 -8.233367 0.458586 3562.620105 10.706534 1624.574371 -0.00001621 down 2.420e-06
3600/2 -7.865062 0.465818 3618.806030 11.641035 -1126.089565 -0.00002138 down 2.570e-05
3600/3 -8.242785 0.469417 3646.764150 10.739932 -10816.240910 -0.00001915 down 1.300e-04
3600/4 -7.568540 0.454984 3534.636720 12.168646 18265.399697 -0.00000753 down 6.160e-05
3800/1 -7.326252 0.485919 3774.959955 14.412686 16041.855251 0.00000468 up 1.380e-04
3800/2 -7.377271 0.492099 3822.972190 14.209732 16772.479460 -0.00000616 down 1.090e-04
3800/3 -7.352001 0.482986 3752.175370 14.268087 16118.345340 0.00000041 up 1.200e-04
3800/4 -7.366980 0.480319 3731.454815 14.021474 13979.486821 -0.00000499 down 1.200e-04
4000/1 -7.319322 0.512459 3981.139590 13.402891 12746.959204 -0.00000360 down 1.740e-04
4000/2 -7.331686 0.522532 4059.395920 13.790397 20988.124641 -0.00001323 down 1.470e-04
4000/3 -7.229631 0.510987 3969.709335 14.866259 17759.933753 0.00000362 up 2.550e-04
4000/4 -7.248958 0.512161 3978.829110 14.880658 17530.864685 -0.00000163 down 2.530e-04
500/1 -8.721589 0.064265 499.259605 10.550774 -1061.936808 0.00000001 up 6.670e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/summary.out
Collected 33 folders
Wrote phase_pred.csv
Label counts:
solid = 20
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 7 | 1 | 8
3200 | 4 | 1 | 5
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3302.40 K
Uncertainty = 136.94 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7843c212-5251-4be5-aa56-54a7e57c5b42/B2N2/Dir_lammps/cost_table.out
Collected 131 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 33
Total log files (incl. subruns) = 131
Total wall time = 40:49:50
Total seconds = 146990
Total GPU hours = 40.83
====================================
=== PBE correction ===
N rows with PBE energy = 21
MT_LMP = 3302.400596190231
STD_LMP = 136.9424188183474
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.35871904
PBE_energy_eV_per_atom = -8.34705041
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.04753600
PBE_energy_eV_per_atom = -8.03462415
DH_LMP_raw_PBE = 0.31118304 eV/atom
DH_LMP_PBE = 0.18809910 eV/atom
DH_PBE = 0.18934232 eV/atom
Cp_solid_PBE = 1.60894034e-04 eV/atom/K
Cp_liquid_PBE = 9.74303749e-04 eV/atom/K
Cp_avg_PBE = 2.41341051e-04 eV/atom/K
DeltaT_PBE = 510.00 K
DH_raw_PBE = 0.31242625 eV/atom
MT_PBE = 3324.22737854 K
B2 N2 1.0 2.5124279999999999 0.0000000000000000 0.0000000000000000 -1.2562139999999999 2.1758270000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.7072649999999996 B N 2 2 direct 0.3333330000000000 0.6666670000000000 0.2500000000000000 B 0.6666670000000000 0.3333330000000000 0.7500000000000000 B 0.3333330000000000 0.6666670000000000 0.7500000000000000 N 0.6666670000000000 0.3333330000000000 0.2500000000000000 N
No output files have been received yet.