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:
-6.4713784600000004 6.7252540800000000 6.4063393699999995
-9.0599298700000013 -2.2417513299999996 -6.4063373599999993
-2.5885514100000000 -8.9670054799999992 6.4063454000000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.320 11.320 11.320 88.877 91.124 88.877
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002
5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002
5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002
In SUPER-cell, number of atoms: 91 total: 91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
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 = -22241.366300
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 9332.324970
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -6661.878605
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 1280.394705
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99625
==============================
Iteration 1
Current scale = 0.99625
Pressure = 20219.523530
New scale = 1.0062499999999999
==============================
Iteration 2
Current scale = 1.0062499999999999
Pressure = -50678.774800
Step reduced to 0.005
New scale = 1.00125
==============================
Iteration 3
Current scale = 1.00125
Pressure = -15696.885820
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = 20219.521350
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 2175.924048
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 27192.816600
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -42040.716300
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -8647.864560
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 27192.794200
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 9031.656860
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 22592.199240
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -41325.577600
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -11382.240740
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 22591.997480
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 5135.394831
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/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 = 6598.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6637.4948835846499
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: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 82076.981600
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 17566.307600
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = -34899.204940
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = -7920.447440
New scale = 1.0187500000000003
==============================
Iteration 5
Current scale = 1.0187500000000003
Pressure = 17622.915400
Step reduced to 0.0025
New scale = 1.0212500000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/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 9720.3209394005917
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 45652.065230
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 643.609320
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/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 = 14288.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14284.511790066346
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 32079.260700
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -18085.223253
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = 7626.178130
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = -3298.941731
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/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 = 13776.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13760.188506304545
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -21468.680246
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = 1528.390850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = -3408.335420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = -4471.123190
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 467.932280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = -14144.218990
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 14472.264020
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = 3179.295014
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 10254.606900
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = -33164.512610
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -13575.201230
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 11452.868340
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -1869.395409
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3580.90 K
Uncertainty = 10267.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10271.135496556524
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
=== 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
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 7396.678450
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -35105.304460
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = -15100.148194
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 7592.177420
Step reduced to 0.0025
New scale = 1.0337500000000006
==============================
Iteration 5
Current scale = 1.0337500000000006
Pressure = -3879.084350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3579.78 K
Uncertainty = 10787.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10807.660555898665
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 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
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 6945.466136
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = -38495.388300
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = -13204.850120
New scale = 1.0337500000000008
==============================
Iteration 4
Current scale = 1.0337500000000008
Pressure = 6781.753923
Step reduced to 0.0025
New scale = 1.0362500000000008
==============================
Iteration 5
Current scale = 1.0362500000000008
Pressure = -2495.500080
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
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 /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3579.78 K
Uncertainty = 10812.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10824.174015829858
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 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
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -2554.804390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -3481.355082
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -9731.442620
Step reduced to 0.005
New scale = 1.0312500000000009
==============================
Iteration 2
Current scale = 1.0312500000000009
Pressure = 10816.786680
Step reduced to 0.0025
New scale = 1.0337500000000008
==============================
Iteration 3
Current scale = 1.0337500000000008
Pressure = -1613.155651
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.87 K
Uncertainty = 110.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3519.5957678706150 110.70227057003400
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
current fit
1 3519.5957678706150 110.70227057003400
possibilities:
current fit
0 3519.5957678706150 110.70227057003400
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ -----------
1000/1 -12.814102 0.126586 984.720267 16.427497 374.055738 0.00000101 up 1.010e-08 P-1 (2)
1500/1 -12.742039 0.193935 1508.636845 16.611237 -7300.094730 0.00000063 up 4.640e-09 Im-3m (229)
2000/1 -12.658955 0.256114 1992.328550 16.839169 -15989.759685 0.00000212 up 8.190e-09 Im-3m (229)
2800/1 -12.542724 0.352883 2745.103230 16.798690 32775.120050 -0.00000922 down 9.790e-08 P1 (1)
3200/1 -12.469264 0.412346 3207.674420 16.866701 45587.045100 -0.00002844 down 7.560e-10 P1 (1)
3200/2 -12.458478 0.406130 3159.320405 16.966595 30457.200550 -0.00001374 down 1.230e-07 P1 (1)
3200/3 -12.459347 0.409376 3184.566200 16.968713 30605.736400 -0.00001520 down 7.370e-08 P1 (1)
3200/4 -12.459083 0.406444 3161.763075 16.995557 28397.492650 -0.00001508 down 3.260e-08 P1 (1)
3600/1 -11.834217 0.456620 3552.081540 18.783704 -10712.922792 0.00001475 up 4.260e-05 P1 (1)
3600/2 -12.318121 0.468046 3640.967055 17.477802 -714.235244 -0.00004737 down 5.670e-09 P1 (1)
3600/3 -11.855399 0.458245 3564.724935 18.674187 -7967.818910 0.00002457 up 3.670e-05 P1 (1)
3600/4 -11.837258 0.454482 3535.447455 18.735279 -7378.282523 0.00001967 up 4.110e-05 P1 (1)
4000/1 -11.750326 0.521103 4053.703675 19.216574 -23385.810735 0.00001743 up 4.410e-05 P1 (1)
4000/2 -11.749748 0.510498 3971.204370 19.086646 -8574.710858 0.00001509 up 3.690e-05 P1 (1)
4000/3 -11.753758 0.512667 3988.078060 19.184843 -21359.294805 0.00001208 up 5.340e-05 P1 (1)
4000/4 -11.738450 0.512340 3985.529775 19.142188 -13130.871041 0.00002129 up 5.670e-05 P1 (1)
500/1 -12.885477 0.065418 508.895248 16.293071 -184.785318 -0.00000025 down 5.680e-10 Im-3m (229)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3519.61 K
Uncertainty = 110.42 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/735251f8-831c-4a7a-8da5-d735e04d6fec/W/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 70
Total wall time = 36:36:35
Total seconds = 131795
Total GPU hours = 36.61
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3519.605200018402
STD_LMP = 110.42336530780057
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -12.43261604
PBE_energy_eV_per_atom = -12.51823793
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.85872051
PBE_energy_eV_per_atom = -11.98297237
DH_LMP_raw_PBE = 0.57389553 eV/atom
DH_LMP_PBE = 0.50367776 eV/atom
DH_PBE = 0.46504779 eV/atom
Cp_solid_PBE = 1.77263791e-04 eV/atom/K
Cp_liquid_PBE = 2.61597299e-04 eV/atom/K
Cp_avg_PBE = 2.19430545e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.53526556 eV/atom
MT_PBE = 3249.66624559 K
W1 1.0 2.5885513900000001 0.0000000000000000 -0.9151922000000000 -1.2942756900000001 2.2417513699999998 -0.9151922000000000 -0.0000000000000000 -0.0000000100000000 2.7455745899999999 W 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 W
No output files have been received yet.