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:
-8.7128000259000000 0.0000000000000000 -8.9377002716000007
-8.7128000259000000 0.0000000000000000 8.9377002716000007
0.0000000000000000 12.721799850500000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.482 12.482 12.722 90.000 90.000 91.460
In UNIT-cell, number of atoms: 4 20 56 total: 80
Inverse Matrix is:
-5.7386832994408346E-002 -5.7386832994408346E-002 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.8605229743549013E-002
-5.5942802377114340E-002 5.5942802377114340E-002 0.0000000000000000
In SUPER-cell, number of atoms: 8 40 112 total: 160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [8, 40, 112]
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 = 26767.523400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 1906.062240
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 10491.157980
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -9759.219446
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -774.843329
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 12784.624740
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -7332.192228
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 456.094766
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 28883.337400
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 20754.849700
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 4851.628610
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/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 = 6626.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6639.4884653425761
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 41681.943500
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 40945.157700
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 30959.194000
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 26787.571500
New scale = 1.0800000000000003
==============================
Iteration 5
Current scale = 1.0800000000000003
Pressure = 16300.920500
New scale = 1.0900000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/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 = 10799.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10800.156424466613
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 31832.495800
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 22089.524900
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 17204.284250
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = -504.140150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10859.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10858.507792660546
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== 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
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -2864.103884
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 5645.738600
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 3598.949500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -2510.008947
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 17263.894902
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = 4424.269340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 1649.853420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 5802.290962
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = 586.526310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2103.48 K
Uncertainty = 322.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2103.4124047209966 323.06757645883545
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -34772.962210
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -32419.953900
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -25188.478482
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = -15518.201310
New scale = 1.0300000000000007
==============================
Iteration 5
Current scale = 1.0300000000000007
Pressure = -14987.951060
New scale = 1.0250000000000008
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 17289.330500
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 14959.228900
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 4048.253240
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2048.05 K
Uncertainty = 103.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2047.8172016754756 104.50449871260115
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -25188.100150
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -7134.322920
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -2235.424316
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = 8012.457430
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -2964.379730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = -352.969233
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 34.934850
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2031.67 K
Uncertainty = 52.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2031.7895598013381 52.022665589338160
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -7161.634786
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -3260.284440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -5163.938780
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 6149.979200
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -5619.976919
Step reduced to 0.00125
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 7236.426460
Step reduced to 0.000625
New scale = 1.0318750000000008
==============================
Iteration 5
Current scale = 1.0318750000000008
Pressure = 4173.161440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0318750000000008
==============================
Iteration 1
Current scale = 1.0318750000000008
Pressure = 6891.900841
New scale = 1.0418750000000008
==============================
Iteration 2
Current scale = 1.0418750000000008
Pressure = -7097.350115
Step reduced to 0.005
New scale = 1.0368750000000009
==============================
Iteration 3
Current scale = 1.0368750000000009
Pressure = 1262.901250
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2008.29 K
Uncertainty = 74.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2008.1115426397744 74.258349536678807
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -6420.518453
Step reduced to 0.005
New scale = 1.020000000000001
==============================
Iteration 2
Current scale = 1.020000000000001
Pressure = 5989.625520
Step reduced to 0.0025
New scale = 1.0225000000000009
==============================
Iteration 3
Current scale = 1.0225000000000009
Pressure = 239.117460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0225000000000009
==============================
Iteration 1
Current scale = 1.0225000000000009
Pressure = 1316.361093
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0225000000000009
==============================
Iteration 1
Current scale = 1.0225000000000009
Pressure = 13813.117770
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = -4488.629278
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2018.30 K
Uncertainty = 63.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2017.8589384867385 62.750730010289672
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 3 1 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
current fit
1 2017.8589384867385 62.750730010289672
possibilities:
current fit
1 2017.8627519871595 62.886500778068694
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 -7.343645 0.128958 1000.788319 13.451276 -3507.897881 0.00000048 up 5.250e-09 P1 (1)
1500/1 -7.268977 0.191724 1487.892890 13.673894 -5163.455735 0.00000071 up 3.020e-07 P1 (1)
1750/1 -7.224654 0.226896 1760.848545 13.908636 -2215.924653 0.00000071 up 1.030e-07 P1 (1)
1750/2 -7.214717 0.225219 1747.832180 13.972461 -4807.407747 -0.00000035 down 1.150e-07 P1 (1)
1750/3 -7.214442 0.225166 1747.419280 14.067963 -2814.515991 0.00000169 up 1.920e-07 P1 (1)
1750/4 -7.219010 0.226131 1754.906665 13.820542 -2198.596663 -0.00000089 down 1.960e-08 P1 (1)
1875/1 -7.157234 0.242245 1879.962445 14.691687 2532.692554 -0.00000035 down 1.150e-06 P1 (1)
1875/2 -7.135065 0.240033 1862.796340 14.985270 4621.572775 -0.00000032 down 5.770e-06 P1 (1)
1875/3 -7.152933 0.242514 1882.049920 14.978419 2373.272339 0.00000012 up 7.570e-07 P1 (1)
1875/4 -7.148186 0.242737 1883.784255 14.562240 4062.189129 0.00000038 up 1.550e-06 P1 (1)
2000/1 -7.120106 0.258374 2005.135025 15.350828 8321.312847 0.00000064 up 1.200e-07 P1 (1)
2000/2 -7.122862 0.257218 1996.160355 15.489273 4531.693470 -0.00000220 down 2.920e-07 P1 (1)
2000/3 -7.097771 0.258771 2008.215115 15.940941 10785.385171 0.00000010 up 1.830e-06 P1 (1)
2000/4 -7.116553 0.261432 2028.863310 15.778391 9158.038715 -0.00000510 down 8.040e-06 P1 (1)
2200/1 -7.008583 0.280013 2173.068180 16.769873 8272.105957 0.00000236 up 1.870e-05 P1 (1)
2200/2 -7.047034 0.285826 2218.180480 17.016867 3434.481501 -0.00000035 down 8.690e-06 P1 (1)
2200/3 -7.017460 0.280881 2179.798635 17.131223 6751.582702 -0.00000098 down 8.940e-06 P1 (1)
2200/4 -7.017531 0.287465 2230.897550 16.993921 5066.322677 -0.00000443 down 6.820e-06 P1 (1)
2400/1 -6.993892 0.307483 2386.248470 16.844473 11484.462472 0.00000108 up 7.960e-06 P1 (1)
2400/2 -6.968506 0.310172 2407.120235 17.398279 7417.129410 -0.00000703 down 9.510e-06 P1 (1)
2400/3 -6.970377 0.310702 2411.233075 17.094715 12093.267125 0.00000298 up 3.070e-05 P1 (1)
2400/4 -6.971884 0.306923 2381.906565 17.595064 6365.744584 -0.00000388 down 2.560e-05 P1 (1)
2800/1 -6.860183 0.356079 2763.378790 17.729829 9081.682934 0.00000631 up 2.090e-05 P1 (1)
500/1 -7.413789 0.064853 503.299516 13.128313 4182.895207 -0.00000024 down 3.270e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 3 | 1 | 4
2200 | 0 | 4 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2017.71 K
Uncertainty = 62.66 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps/cost_table.out
Collected 84 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 84
Total wall time = 22:21:11
Total seconds = 80471
Total GPU hours = 22.35
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2017.7095565262202
STD_LMP = 62.65739848140116
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.16370959
PBE_energy_eV_per_atom = -7.16236359
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.06061823
PBE_energy_eV_per_atom = -7.06218375
DH_LMP_raw_PBE = 0.10309136 eV/atom
DH_LMP_PBE = 0.04120046 eV/atom
DH_PBE = 0.03828894 eV/atom
Cp_solid_PBE = 1.97145294e-04 eV/atom/K
Cp_liquid_PBE = 2.97981917e-04 eV/atom/K
Cp_avg_PBE = 2.47563605e-04 eV/atom/K
DeltaT_PBE = 250.00 K
DH_raw_PBE = 0.10017984 eV/atom
MT_PBE = 1875.12356361 K
Yttrium pentaphosphate(V)
1.0
8.7128000259 0.0000000000 0.0000000000
0.0000000000 12.7217998505 0.0000000000
0.0000000000 0.0000000000 8.9377002716
Y P O
4 20 56
Direct
0.018239999 0.250000000 0.056949999
0.981760025 0.750000000 0.943050027
0.481759995 0.750000000 0.556949973
0.518239975 0.250000000 0.443049997
0.492610008 0.417499989 0.798020005
0.507390022 0.582499981 0.201979995
0.007389992 0.582499981 0.298020005
0.992609978 0.417499989 0.701979995
0.507390022 0.917500019 0.201979995
0.492610008 0.082500011 0.798020005
0.992609978 0.082500011 0.701979995
0.007389992 0.917500019 0.298020005
0.430000007 0.250000000 0.006450000
0.569999993 0.750000000 0.993550003
0.069999993 0.750000000 0.506449997
0.930000007 0.250000000 0.493550003
0.755339980 0.432689995 0.226919994
0.244660005 0.567309976 0.773079991
0.744660020 0.567309976 0.726920009
0.255339980 0.432689995 0.273079991
0.244660005 0.932690024 0.773079991
0.755339980 0.067310005 0.226919994
0.255339980 0.067310005 0.273079991
0.744660020 0.932690024 0.726920009
0.273900002 0.250000000 0.941399992
0.726099968 0.750000000 0.058600001
0.226099998 0.750000000 0.441399992
0.773900032 0.250000000 0.558600008
0.526499987 0.347000003 0.935400009
0.473500013 0.652999997 0.064599998
0.973500013 0.652999997 0.435400009
0.026499987 0.347000003 0.564599991
0.473500013 0.847000003 0.064599998
0.526499987 0.152999997 0.935400009
0.026499987 0.152999997 0.564599991
0.973500013 0.847000003 0.435400009
0.961799979 0.250000000 0.333200008
0.038199998 0.750000000 0.666800022
0.538200021 0.750000000 0.833199978
0.461800009 0.250000000 0.166799992
0.824400008 0.373199999 0.103500001
0.175600007 0.626800001 0.896499991
0.675599992 0.626800001 0.603500009
0.324400008 0.373199999 0.396499991
0.175600007 0.873199999 0.896499991
0.824400008 0.126800001 0.103500001
0.324400008 0.126800001 0.396499991
0.675599992 0.873199999 0.603500009
0.614600003 0.505100012 0.819599986
0.385399997 0.494899988 0.180399999
0.885399997 0.494899988 0.319599986
0.114600003 0.505100012 0.680400014
0.385399997 0.005100012 0.180399999
0.614600003 0.994899988 0.819599986
0.114600003 0.994899988 0.680400014
0.885399997 0.005100012 0.319599986
0.156700000 0.383599997 0.159799993
0.843299985 0.616400003 0.840200007
0.343299985 0.616400003 0.659799993
0.656700015 0.383599997 0.340200007
0.843299985 0.883599997 0.840200007
0.156700000 0.116400003 0.159799993
0.656700015 0.116400003 0.340200007
0.343299985 0.883599997 0.659799993
0.337399989 0.470400006 0.844799995
0.662600040 0.529600024 0.155200005
0.162600011 0.529600024 0.344799995
0.837399960 0.470400006 0.655200005
0.662600040 0.970399976 0.155200005
0.337399989 0.029599994 0.844799995
0.837399960 0.029599994 0.655200005
0.162600011 0.970399976 0.344799995
0.993399978 0.364899993 0.846599996
0.006600000 0.635100007 0.153400004
0.506600022 0.635100007 0.346599996
0.493400007 0.364899993 0.653400004
0.006600000 0.864899993 0.153400004
0.993399978 0.135100007 0.846599996
0.493400007 0.135100007 0.653400004
0.506600022 0.864899993 0.346599996
No output files have been received yet.