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:
-4.8100473000000008 -5.4419509100000001 8.3312548900000003
-2.8860283000000000 -8.1629263099999996 -8.3312457100000010
9.6200944800000006 -5.4419509200000000 3.3324970600000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.053 12.015 11.544 94.592 85.007 94.797
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002
-4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002
6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002
In SUPER-cell, number of atoms: 58 58 total: 116
POSCAR_STRCT atoms = 116
Accepted radius = 11 with 116 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
solid atom IDs: 1:116
liquid atom IDs: 117:232
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 = -10033.487230
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20626.219040
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4815.551321
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 29678.999400
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -30077.050400
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -1126.503607
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 52039.998800
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = 631.119942
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 55647.818100
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = 14841.015500
New scale = 1.0325
==============================
Iteration 3
Current scale = 1.0325
Pressure = -16811.645450
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 4
Current scale = 1.0275
Pressure = -2923.100540
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/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 = 6625.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6642.6881856141999
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 37397.774100
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 6436.255390
New scale = 1.0475
==============================
Iteration 3
Current scale = 1.0475
Pressure = -21727.227671
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 4
Current scale = 1.0425000000000002
Pressure = -5060.961386
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 1741.851187
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/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 = 9728.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9754.5941723013075
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 37119.929600
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 13159.851200
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -12632.830527
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = 2549.155330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/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 = 14273.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14281.284916383598
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: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -18591.275000
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -1273.203326
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/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 = 14391.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14402.723012792045
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 7820.042250
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -26603.858100
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -6840.825610
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 3070.547022
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 9357.774210
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -11621.724249
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -7693.024790
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = 4854.737849
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 10494.659610
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -15982.439240
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -3285.059735
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: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -3590.236537
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -3484.590253
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 1617.347582
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/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 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2971.19 K
Uncertainty = 13774.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2971.1939732999999 13843.298808951551
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 1 3 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 32006.104300
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -4635.871060
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
solid atom IDs: 1:116
liquid atom IDs: 117:232
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/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/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 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2971.19 K
Uncertainty = 13840.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2971.1939732999999 13842.823276628407
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 1 3 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 24828.301000
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -2319.586057
Converged!
Now running full trajectory...
Completed!
==============================
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
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -2947.390148
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -1635.177730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 1051.854560
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2973.11 K
Uncertainty = 293.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2972.9934923864839 293.24247523351232
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 1 3 4
3600 0 4 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: 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 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: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -3894.813800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -5983.370405
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 18285.023800
Step reduced to 0.0025
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 20.150678
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 9287.796070
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -24571.381260
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -9209.506500
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 7473.178740
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = -6975.642250
Step reduced to 0.00125
New scale = 1.0362500000000003
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2836.62 K
Uncertainty = 12234.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2836.6155859456003 12174.644817695653
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 3 1 4
3200 1 3 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 3241.672324
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 9707.075447
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -22101.106930
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -1759.765660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -15499.792210
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 633.544083
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
solid atom IDs: 1:116
liquid atom IDs: 117:232
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/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/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 | 3 | 0 | 3
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2846.18 K
Uncertainty = 660.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2846.1824189629920 661.44693243532174
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 0 3
2400 3 1 4
2800 3 1 4
3200 1 3 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 7872.163246
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -30102.934300
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -9027.745461
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 4764.011096
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
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
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2979.10 K
Uncertainty = 431.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2978.0375267617028 433.95568556194627
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 3 1 4
3200 1 3 4
3600 0 4 4
current fit
1 2978.0375267617028 433.95568556194627
possibilities:
current fit
1 2978.9979456998021 434.31822208906789
possibilities:
500.00000000000000 2 0 2
1 2978.8070803553533 431.78283697676858
1000.0000000000000 2 0 2
1 2969.7628240117247 410.92654790271183
1000.0000000000000 2 0 2
1 2972.4712059781700 415.04818770652793
1500.0000000000000 2 0 2
1 2960.9726263539487 381.77322583214925
1500.0000000000000 2 0 2
1 2960.8655459215288 380.53548886119552
2000.0000000000000 8 0 8
1 2932.8347509668451 262.60696702588086
2000.0000000000000 7 1 8
1 2754.9380853422940 10197.203772057419
2400.0000000000000 6 2 8
1 2805.4690581125119 543.47716966976532
2400.0000000000000 7 1 8
1 2971.6482893427324 254.20649509482786
2800.0000000000000 6 2 8
1 2909.8029902729277 555.26317419049349
2800.0000000000000 4 4 8
1 2801.5248771528863 246.31833676800241
3200.0000000000000 2 6 8
1 2879.1855413706480 227.69881684473148
3200.0000000000000 3 5 8
1 2927.4112984597000 689.16668711790578
3600.0000000000000 0 8 8
1 2829.6054231960625 178.63718314613942
750.00000000000000 4 0 4
1 2972.3928890859820 414.25561498854739
1250.0000000000000 4 0 4
1 2946.6993710644078 344.41825079650556
1750.0000000000000 4 0 4
1 2932.5094025154708 286.35370940409399
2200.0000000000000 3 1 4
1 2772.2143972119970 1602.2609631955252
2600.0000000000000 3 1 4
1 3002.8915018493376 421.89305753388021
3000.0000000000000 2 2 4
1 3000.7237638371266 399.99542809124836
3400.0000000000000 0 4 4
1 2812.4326468986969 173.66862391169900
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 8325.547840
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -19404.781860
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -5733.269555
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = 5601.370030
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 5
Current scale = 1.0500000000000007
Pressure = -5276.307290
Step reduced to 0.00125
New scale = 1.0487500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 5504.736786
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = -18871.270390
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 3
Current scale = 1.0537500000000009
Pressure = -6009.844380
New scale = 1.048750000000001
==============================
Iteration 4
Current scale = 1.048750000000001
Pressure = 1836.465820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -4548.305570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = 4539.339320
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2812.44 K
Uncertainty = 172.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2812.2909784742469 172.54336769635762
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 3 1 4
3200 1 3 4
3400 0 4 4
3600 0 4 4
current fit
1 2812.2909784742469 172.54336769635762
possibilities:
current fit
1 2812.8266953372004 173.29826012049534
possibilities:
500.00000000000000 2 0 2
1 2811.6055300113171 173.15655674190907
1000.0000000000000 2 0 2
1 2811.4608423988802 172.74278557741295
1000.0000000000000 2 0 2
1 2812.0699064298906 172.89522924460567
1500.0000000000000 2 0 2
1 2812.5974301518572 171.48522621976215
1500.0000000000000 2 0 2
1 2812.9414216665045 171.99318759397531
2000.0000000000000 8 0 8
1 2828.2789622684272 157.68119613400995
2000.0000000000000 7 1 8
1 2728.4322536334844 231.26664681397483
2400.0000000000000 6 2 8
1 2785.2003769571384 166.33425264261692
2400.0000000000000 7 1 8
1 2865.5070194445639 142.00395910546686
2800.0000000000000 6 2 8
1 2881.9337141413580 150.89392963904805
2800.0000000000000 4 4 8
1 2732.1932774899287 153.56667982112114
3200.0000000000000 2 6 8
1 2812.3102016260191 163.03975088645578
3200.0000000000000 3 5 8
1 2878.7503241360687 183.95636448347628
3400.0000000000000 0 8 8
1 2779.4497262068785 150.65552307532630
3400.0000000000000 1 7 8
1 2828.2884218215909 175.41586012386236
3600.0000000000000 0 8 8
1 2790.7485827169698 153.90843874853005
750.00000000000000 4 0 4
1 2812.3298944680660 173.07041644410873
1250.0000000000000 4 0 4
1 2812.9023135256757 171.42084045035116
1750.0000000000000 4 0 4
1 2817.9691016171014 165.17927879634274
2200.0000000000000 3 1 4
1 2750.9657716023976 190.60007418089961
2600.0000000000000 3 1 4
1 2830.1845202499503 151.39090425007467
3000.0000000000000 2 2 4
1 2852.4613294414808 163.63076953567085
3300.0000000000000 0 4 4
1 2770.3019958727891 149.25036190367939
3500.0000000000000 0 4 4
1 2786.3281600423884 152.23674507784176
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3400.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3400, 3400, 4
Adaptive temp step = 100
3400
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -4811.623695
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -3560.552630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 1636.531958
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 1545.886092
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2865.88 K
Uncertainty = 142.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2866.0423809096728 142.04544535862274
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2800 3 1 4
3200 1 3 4
3400 0 4 4
3600 0 4 4
current fit
1 2866.0423809096728 142.04544535862274
possibilities:
current fit
1 2866.8157370892777 141.97015108237730
possibilities:
500.00000000000000 2 0 2
1 2866.2309695714043 142.33322124503673
1000.0000000000000 2 0 2
1 2866.0850981748117 142.08748035358306
1000.0000000000000 2 0 2
1 2865.7359579334266 142.18814408118439
1500.0000000000000 2 0 2
1 2866.1855020092421 142.09745415269640
1500.0000000000000 2 0 2
1 2866.1666412565601 142.35502747361733
2000.0000000000000 8 0 8
1 2870.2386462922746 137.64920470201574
2000.0000000000000 7 1 8
1 2817.3796016711990 203.02121171288056
2400.0000000000000 14 2 16
1 2857.7315325110490 135.90689833927075
2400.0000000000000 14 2 16
1 2858.2311255699606 135.96899286650438
2800.0000000000000 6 2 8
1 2910.8558284472160 128.40345904503116
2800.0000000000000 4 4 8
1 2788.4750110083492 122.02315287405635
3200.0000000000000 2 6 8
1 2870.7806558430520 131.96778768149866
3200.0000000000000 3 5 8
1 2933.1744336983384 147.76294953899119
3400.0000000000000 0 8 8
1 2833.1094487458599 124.08529099094653
3400.0000000000000 1 7 8
1 2889.5017746544349 141.41161456750976
3600.0000000000000 0 8 8
1 2844.3820871923863 127.46933823752495
750.00000000000000 4 0 4
1 2865.7164084783622 142.68130833645245
1250.0000000000000 4 0 4
1 2866.6755008998571 142.07434536548266
1750.0000000000000 4 0 4
1 2866.6383232090902 140.81773310111754
2200.0000000000000 3 1 4
1 2816.1272584598905 167.00591953511491
2600.0000000000000 3 1 4
1 2863.0396032095323 131.74756674035777
3000.0000000000000 2 2 4
1 2896.9686147638081 131.11418336901448
3300.0000000000000 0 4 4
1 2824.8893666899235 121.56611040977215
3500.0000000000000 0 4 4
1 2839.5239861629875 125.37161603382917
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3300.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3400, 3400, 4
Adaptive temp step = 100
3400
3300, 3300, 4
Adaptive temp step = 100
3300
Start running job (temp, id) 3300 1000 ...
Using closest available scale or default: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -2406.257791
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3300 1100 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
/projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [58, 58]
solid atom IDs: 1:116
liquid atom IDs: 117:232
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/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out
Collected 32 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3300 | 0 | 1 | 1
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2852.56 K
Uncertainty = 135.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2852.5461331643014 134.97900354960493
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2800 3 1 4
3200 1 3 4
3300 0 1 1
3400 0 4 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 3300.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3300.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
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
3300, 3300, 4
Adaptive temp step = 100
3300
Start running job (temp, id) 3300 1100 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -3240.006879
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3300 1200 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -4842.597500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3300 1300 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -3704.836540
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3300, 3300, 4
Adaptive temp step = 100
3300
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3300 | 0 | 4 | 4
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2825.63 K
Uncertainty = 121.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2824.5134840061496 121.31349596060254
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2800 3 1 4
3200 1 3 4
3300 0 4 4
3400 0 4 4
3600 0 4 4
current fit
1 2824.5134840061496 121.31349596060254
possibilities:
current fit
1 2825.5085057804017 121.23112491254476
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ---
1000/1 -9.559525 0.129311 1004.725239 13.542184 -881.592760 0.00000020 up 1.220e-11
1500/1 -9.420554 0.192008 1491.865270 13.825996 2867.938248 -0.00000079 down 8.870e-08
2000/1 -9.281360 0.262749 2041.514825 14.208466 8662.599530 -0.00001251 down 7.270e-08
2000/2 -9.256448 0.259177 2013.756975 14.295944 -89.867188 -0.00001811 down 4.070e-07
2000/3 -9.162530 0.261067 2028.443815 14.332487 8359.178965 -0.00001094 down 4.610e-07
2000/4 -9.241757 0.261621 2032.749690 14.263197 10807.149330 -0.00001334 down 2.410e-07
2400/1 -9.038029 0.309732 2406.566410 14.814287 -172.410144 -0.00001159 down 1.240e-06
2400/2 -9.053493 0.308472 2396.776875 14.802687 1548.156385 -0.00001503 down 1.200e-06
2400/3 -9.111301 0.315319 2449.973910 14.664267 3095.705869 -0.00001425 down 4.550e-06
2400/4 -9.207257 0.312600 2428.845795 14.394738 3756.366722 -0.00002567 down 4.330e-07
2400/5 -9.142528 0.315227 2449.258275 14.586826 143.302242 -0.00002347 down 1.600e-07
2400/6 -9.183680 0.309320 2403.364235 14.444876 3524.038514 -0.00001632 down 6.240e-07
2400/7 -9.191292 0.312256 2426.171895 14.495091 -5613.097637 -0.00002558 down 5.060e-07
2400/8 -9.124186 0.313240 2433.817655 14.606183 8687.134898 -0.00001136 down 1.780e-07
2800/1 -9.017421 0.366118 2844.673975 15.091111 -13396.405310 -0.00001193 down 1.200e-06
2800/2 -8.957451 0.367363 2854.348335 15.162704 -3632.048551 -0.00000695 down 5.430e-06
2800/3 -8.963425 0.362864 2819.387355 15.076897 -5181.358541 -0.00000326 down 1.230e-06
2800/4 -9.038195 0.363409 2823.621825 14.966264 -6739.660009 -0.00002344 down 5.020e-07
3200/1 -8.783743 0.410153 3186.815070 15.652574 113.977475 0.00000523 up 2.160e-05
3200/2 -8.727704 0.406450 3158.044395 15.716150 404.576731 0.00001224 up 3.650e-05
3200/3 -8.923511 0.411742 3199.163630 15.377610 -12086.562546 -0.00001494 down 1.620e-06
3200/4 -8.812372 0.410512 3189.607305 15.552927 1149.741419 -0.00000001 down 1.170e-05
3300/1 -8.789712 0.428076 3326.076300 15.589838 -1107.749475 0.00000242 up 1.280e-05
3300/2 -8.681637 0.424969 3301.935625 15.917286 3903.844686 0.00000948 up 1.530e-05
3300/3 -8.830717 0.430934 3348.284625 15.617476 -6198.832806 -0.00000647 down 3.150e-06
3300/4 -8.720011 0.427474 3321.402025 15.892292 -3255.371516 0.00000332 up 2.350e-05
3400/1 -8.690667 0.435964 3387.363670 15.806502 7359.767686 0.00001463 up 7.100e-06
3400/2 -8.687272 0.431501 3352.691905 15.811615 8149.959990 0.00001724 up 2.180e-05
3400/3 -8.699744 0.427455 3321.254815 15.814657 5828.354424 0.00001352 up 8.240e-06
3400/4 -8.638887 0.430990 3348.720190 15.947491 9089.353698 0.00002149 up 2.970e-05
3600/1 -8.485423 0.461358 3584.673375 16.335606 11526.655160 0.00003235 up 3.880e-05
3600/2 -8.487128 0.454183 3528.925195 16.277994 18477.384440 0.00003514 up 9.220e-05
3600/3 -8.488200 0.467039 3628.808970 16.400247 9113.730831 0.00002716 up 6.900e-05
3600/4 -8.466276 0.459204 3567.933740 16.475841 7552.458420 0.00002725 up 8.760e-05
500/1 -9.627313 0.064652 502.335632 13.366898 1574.662448 0.00000024 up 6.500e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2800 | 3 | 1 | 4
3200 | 1 | 3 | 4
3300 | 0 | 4 | 4
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2824.89 K
Uncertainty = 121.59 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1b0f5d96-75c3-41c2-aabb-14eb5643b84b/ZrC/Dir_lammps/cost_table.out
Collected 113 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 35
Total log files (incl. subruns) = 113
Total wall time = 85:54:27
Total seconds = 309267
Total GPU hours = 85.91
====================================
=== PBE correction ===
N rows with PBE energy = 20
MT_LMP = 2824.8919725922406
STD_LMP = 121.58692680640851
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.12552862
PBE_energy_eV_per_atom = -9.16043374
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.88979319
PBE_energy_eV_per_atom = -8.91898998
DH_LMP_raw_PBE = 0.23573543 eV/atom
DH_LMP_PBE = 0.02349115 eV/atom
DH_PBE = 0.02919948 eV/atom
Cp_solid_PBE = 2.80295771e-04 eV/atom/K
Cp_liquid_PBE = 5.15620291e-04 eV/atom/K
Cp_avg_PBE = 3.97958031e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.24144376 eV/atom
MT_PBE = 3511.33861558 K
Zr1 C1 1.0 2.8860283400000002 -0.0000000100000000 1.6662485300000001 0.9620094400000000 2.7209754400000001 1.6662485300000001 -0.0000000200000000 -0.0000000100000000 3.3325001200000002 Zr C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.