Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 32 total: 48
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 32 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 9.4257320000000000 -9.4257320000000000
-0.0000000000000000 9.4257320000000000 9.4257320000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.330 13.330 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 32 total: 48
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
5.3046277997295062E-002 5.3046277997295062E-002 0.0000000000000000
-5.3046277997295062E-002 5.3046277997295062E-002 0.0000000000000000
In SUPER-cell, number of atoms: 32 64 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 12 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [32, 64]
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 = -1152.889201
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 = 13225.772598
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -22987.379600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5297.499762
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 13225.773055
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4082.058769
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 = 17533.695490
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -17290.790680
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -986.388139
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 17873.088300
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -13065.930180
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 1359.163580
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6623.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6606.5996668732132
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 30512.664100
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 4861.073152
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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 = 9714.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9747.8944588960694
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 28649.129230
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 6463.124260
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -14143.606100
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = -2847.723860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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 = 14318.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14265.013483663186
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -18641.853340
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -10380.775640
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = 2231.635496
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13750.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13772.230577987470
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 5500.241830
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -18754.490370
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -8438.726005
New scale = 1.027500000000001
==============================
Iteration 4
Current scale = 1.027500000000001
Pressure = 5643.703240
Step reduced to 0.0025
New scale = 1.030000000000001
==============================
Iteration 5
Current scale = 1.030000000000001
Pressure = -2521.565150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.030000000000001
==============================
Iteration 1
Current scale = 1.030000000000001
Pressure = 8617.602550
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = -12716.607057
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 3
Current scale = 1.035000000000001
Pressure = -4611.935742
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = -5179.464060
Step reduced to 0.005
New scale = 1.0300000000000011
==============================
Iteration 2
Current scale = 1.0300000000000011
Pressure = 2172.259168
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -7743.606287
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 698.447150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 634.092200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 11083.510430
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -13397.646629
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -5726.451232
New scale = 1.0325000000000009
==============================
Iteration 4
Current scale = 1.0325000000000009
Pressure = 7041.629022
Step reduced to 0.0025
New scale = 1.0350000000000008
==============================
Iteration 5
Current scale = 1.0350000000000008
Pressure = -1090.462860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3218.64 K
Uncertainty = 2988.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 2977.1777623330522
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 7386.390720
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -18327.885300
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -8513.152010
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 7538.264250
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -969.312870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -461.655626
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 1645.781010
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3298.14 K
Uncertainty = 164.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3297.6995281860281 164.05114485834480
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 0 4 4
current fit
1 3297.6995281860281 164.05114485834480
possibilities:
current fit
0 3297.6995281860281 164.05114485834480
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
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: 1.0300000000000011
==============================
Iteration 1
Current scale = 1.0300000000000011
Pressure = 3310.975617
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0300000000000011
==============================
Iteration 1
Current scale = 1.0300000000000011
Pressure = 10251.272217
New scale = 1.0400000000000011
==============================
Iteration 2
Current scale = 1.0400000000000011
Pressure = -7754.001230
Step reduced to 0.005
New scale = 1.0350000000000013
==============================
Iteration 3
Current scale = 1.0350000000000013
Pressure = 120.016600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0350000000000013
==============================
Iteration 1
Current scale = 1.0350000000000013
Pressure = -7581.342306
Step reduced to 0.005
New scale = 1.0300000000000014
==============================
Iteration 2
Current scale = 1.0300000000000014
Pressure = 5087.277293
Step reduced to 0.0025
New scale = 1.0325000000000013
==============================
Iteration 3
Current scale = 1.0325000000000013
Pressure = -1809.481530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 3386.196047
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0300000000000011
==============================
Iteration 1
Current scale = 1.0300000000000011
Pressure = -4960.073710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0300000000000011
==============================
Iteration 1
Current scale = 1.0300000000000011
Pressure = -1069.130770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0300000000000011
==============================
Iteration 1
Current scale = 1.0300000000000011
Pressure = -7384.685128
Step reduced to 0.005
New scale = 1.0250000000000012
==============================
Iteration 2
Current scale = 1.0250000000000012
Pressure = 6151.437690
Step reduced to 0.0025
New scale = 1.0275000000000012
==============================
Iteration 3
Current scale = 1.0275000000000012
Pressure = -230.756393
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0275000000000012
==============================
Iteration 1
Current scale = 1.0275000000000012
Pressure = -122.811316
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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
2800 | 4 | 0 | 4
3200 | 6 | 2 | 8
3400 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3417.10 K
Uncertainty = 265.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3416.1278780238895 263.86673408976890
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 6 2 8
3400 2 2 4
3600 0 4 4
current fit
1 3416.1278780238895 263.86673408976890
possibilities:
current fit
1 3417.3521573532767 267.19607271967766
possibilities:
500.00000000000000 2 0 2
1 3416.7348545187615 264.46539514147076
1000.0000000000000 2 0 2
1 3415.8856281738281 264.20040327894299
1000.0000000000000 2 0 2
1 3417.4766121579278 263.92478731252373
1500.0000000000000 2 0 2
1 3413.2425310400990 253.43150902351798
1500.0000000000000 2 0 2
1 3411.8454149211248 250.04722988281975
2000.0000000000000 2 0 2
1 3402.4377417188261 227.13484557559852
2000.0000000000000 2 0 2
1 3403.0824249449843 228.66575523382068
2800.0000000000000 8 0 8
1 3367.5194487721565 123.28191224791057
2800.0000000000000 7 1 8
1 3313.7208056671102 9589.4381223005803
3200.0000000000000 12 4 16
1 3429.8861303604431 257.99497193621534
3200.0000000000000 12 4 16
1 3431.8629908743851 259.66834431554742
3400.0000000000000 4 4 8
1 3428.1652651158565 247.29566584572615
3400.0000000000000 3 5 8
1 3331.1322509545530 102.57235979220100
3600.0000000000000 0 8 8
1 3318.3590409675521 73.521419908178970
750.00000000000000 4 0 4
1 3417.8788260368879 268.08591149280124
1250.0000000000000 4 0 4
1 3408.6741130859823 242.55401307816831
1750.0000000000000 4 0 4
1 3394.5415116262557 203.79003056089599
2400.0000000000000 4 0 4
1 3375.0750959372349 152.97649933816157
3000.0000000000000 3 1 4
1 3303.6623106358211 2487.4389711405370
3300.0000000000000 2 2 4
1 3387.8989234509986 208.61017804099376
3500.0000000000000 1 3 4
1 3352.2854636339084 110.26194225684867
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
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
3400, 3400, 4
Adaptive temp step = 100
3400
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 2914.600950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 4453.050030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 3873.827220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -5631.563546
Step reduced to 0.005
New scale = 1.030000000000001
==============================
Iteration 2
Current scale = 1.030000000000001
Pressure = 10783.130210
Step reduced to 0.0025
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = 11230.952390
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 781.920642
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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
2800 | 4 | 0 | 4
3200 | 6 | 2 | 8
3400 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3318.32 K
Uncertainty = 73.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3317.8375712474335 73.316853260862146
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 6 2 8
3400 2 2 4
3600 0 8 8
current fit
1 3317.8375712474335 73.316853260862146
possibilities:
current fit
1 3317.9454872487704 73.122956137885012
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 -9.187375 0.128931 1002.678860 17.598753 132.338031 -0.00000008 down 1.280e-08
1500/1 -9.114127 0.191898 1492.358870 17.824023 4.807645 0.00000031 up 1.500e-08
2000/1 -9.044214 0.260740 2027.729880 17.989604 2488.510108 -0.00000145 down 3.310e-08
2800/1 -8.902384 0.358055 2784.535770 18.361120 6010.257374 -0.00000200 down 1.600e-08
2800/2 -8.900218 0.355013 2760.876215 18.328432 6867.207280 -0.00000361 down 1.730e-07
2800/3 -8.903850 0.360168 2800.971565 18.288108 8937.516710 -0.00000549 down 8.120e-08
2800/4 -8.900799 0.359051 2792.284050 18.288079 8847.010820 -0.00000367 down 1.410e-07
3200/1 -8.811739 0.413962 3219.315620 18.686960 2421.160018 -0.00000418 down 1.180e-07
3200/2 -8.825781 0.413414 3215.057945 18.579896 5716.089279 -0.00000335 down 1.030e-07
3200/3 -8.573298 0.408938 3180.248505 19.032549 1666.218563 0.00000179 up 3.070e-05
3200/4 -8.824556 0.410654 3193.587050 18.635861 3574.706554 -0.00001029 down 4.520e-07
3200/5 -8.772627 0.408830 3179.409605 18.758173 3719.215100 -0.00000196 down 1.740e-06
3200/6 -8.776037 0.414760 3225.521865 18.711040 6484.632489 -0.00000146 down 9.360e-07
3200/7 -8.743700 0.408307 3175.342015 18.951165 -3384.348530 -0.00000828 down 2.100e-06
3200/8 -8.773940 0.411397 3199.365505 18.801795 1263.112806 -0.00000244 down 3.100e-06
3400/1 -8.740219 0.444062 3453.396515 18.988115 -3710.255055 -0.00001014 down 9.250e-08
3400/2 -8.365042 0.443722 3450.753735 19.528248 3446.835807 0.00001111 up 7.750e-05
3400/3 -8.362069 0.431113 3352.696760 19.650317 2542.034963 0.00000814 up 7.260e-05
3400/4 -8.667644 0.439171 3415.366220 19.240873 -8048.910545 -0.00002370 down 1.550e-08
3600/1 -8.320151 0.465371 3619.115460 19.804186 2599.006501 0.00000491 up 8.500e-05
3600/2 -8.308538 0.463239 3602.538895 19.760582 2814.412768 0.00002735 up 7.750e-05
3600/3 -8.314890 0.463423 3603.969310 19.714836 3821.010809 0.00002653 up 6.170e-05
3600/4 -8.295631 0.460847 3583.937385 19.883090 3079.849594 0.00000865 up 9.210e-05
3600/5 -8.300619 0.458013 3561.893565 19.906272 830.539586 0.00000614 up 6.960e-05
3600/6 -8.310517 0.463219 3602.378870 19.722384 5152.075848 0.00002317 up 9.930e-05
3600/7 -8.299905 0.456882 3553.098360 19.925771 -2850.774682 0.00000686 up 7.290e-05
3600/8 -8.301514 0.465109 3617.082355 19.742510 6282.676089 0.00001693 up 7.510e-05
500/1 -9.253250 0.062573 486.622032 17.389254 1597.665563 0.00000013 up 2.280e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/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
2800 | 4 | 0 | 4
3200 | 6 | 2 | 8
3400 | 2 | 2 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3318.00 K
Uncertainty = 73.21 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/58edbb2b-544f-4cfb-9658-9693b510764d/C16Zr32/Dir_lammps/cost_table.out
Collected 95 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 95
Total wall time = 15:17:31
Total seconds = 55051
Total GPU hours = 15.29
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3317.9970009526414
STD_LMP = 73.21224587798864
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.77021400
PBE_energy_eV_per_atom = -8.87326560
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.51833411
PBE_energy_eV_per_atom = -8.62796051
DH_LMP_raw_PBE = 0.25187988 eV/atom
DH_LMP_PBE = 0.23874075 eV/atom
DH_PBE = 0.23216596 eV/atom
Cp_solid_PBE = 1.75188434e-04 eV/atom/K
Cp_liquid_PBE = 9.63159993e-04 eV/atom/K
Cp_avg_PBE = 2.62782651e-04 eV/atom/K
DeltaT_PBE = 50.00 K
DH_raw_PBE = 0.24530509 eV/atom
MT_PBE = 3226.62115510 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C Zr 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.