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:
1.7058132965700301E-002 2.4145219789829000E-002 -9.4288626959949724
-2.4134895662389900E-002 9.4359452669463995 -2.4135342254433100E-002
9.4288641258694952 -2.4144775731534299E-002 -1.7058125885844599E-002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.429 9.436 9.429 90.293 89.793 89.707
In UNIT-cell, number of atoms: 29 32 total: 61
Inverse Matrix is:
-1.9257027010069963E-004 2.7187577356902246E-004 0.10605835795629133
-2.7176957346100106E-004 0.10597911447542083 2.7176452195832110E-004
-0.10605837406563599 2.7188079706845953E-004 1.9257034965916589E-004
In SUPER-cell, number of atoms: 29 32 total: 61
POSCAR_STRCT atoms = 61
Accepted radius = 11 with 61 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [29, 32]
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 = -7561.889190
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 17602.869500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4804.663526
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 23337.047860
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -28447.269000
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -2888.073738
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 18546.267180
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -32807.182150
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -8825.967080
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 18546.268510
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 4931.750390
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 24714.437100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -20218.100920
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -670.757650
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/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 = 6631.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.4833929355582
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 34318.561460
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -9905.941780
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 9308.308530
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -216.324742
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/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 = 9732.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9727.4797785639821
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 29562.726150
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -5501.540680
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 8275.773330
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 1166.921895
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12735.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12737.357309814754
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 34543.571300
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 3240.906910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17757.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17721.070230446385
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 2165.676210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16694.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16695.221961203722
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -1159.397520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3767.250523
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 16013.185400
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -14783.167506
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -3090.373300
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 2774.328940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 10433.781880
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -14236.123870
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -2396.849380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 9298.163612
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -24737.653820
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -13047.723910
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 8645.505322
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 6220.256680
New scale = 1.0450000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4364.93 K
Uncertainty = 12354.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4364.9265800319072 12299.828235282370
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 21025.673800
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = 3024.618850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4386.27 K
Uncertainty = 13303.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4386.2659630651560 13287.443065427469
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
5000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 10158.451770
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -4188.212280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -20418.084100
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -14170.752750
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = -8847.488560
New scale = 1.050000000000001
==============================
Iteration 4
Current scale = 1.050000000000001
Pressure = 6605.919170
Step reduced to 0.0025
New scale = 1.0525000000000009
==============================
Iteration 5
Current scale = 1.0525000000000009
Pressure = -519.847820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 21332.244600
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = 5221.602690
New scale = 1.072500000000001
==============================
Iteration 3
Current scale = 1.072500000000001
Pressure = -16061.833920
Step reduced to 0.005
New scale = 1.067500000000001
==============================
Iteration 4
Current scale = 1.067500000000001
Pressure = 569.571298
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4326.65 K
Uncertainty = 122.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4326.6136523108671 122.19437823532314
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
5000 0 4 4
current fit
1 4326.6136523108671 122.19437823532314
possibilities:
current fit
0 4326.6136523108671 122.19437823532314
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 -9.543108 0.128839 1004.978634 14.144277 -944.822347 -0.00000049 down 5.850e-10
1500/1 -9.471025 0.190417 1485.307775 14.286066 3760.998348 0.00000022 up 4.730e-09
2000/1 -9.398269 0.255547 1993.334415 14.507404 -1442.540661 -0.00000013 down 2.070e-08
2800/1 -9.266980 0.354955 2768.749885 14.832331 577.786887 0.00000244 up 1.620e-08
3600/1 -9.094825 0.462639 3608.708860 15.339419 1991.539275 0.00000798 up 3.070e-09
4000/1 -8.927509 0.519000 4048.338835 15.783010 -893.984170 0.00000927 up 4.050e-07
4000/2 -8.983272 0.508328 3965.101055 15.695564 -7218.667667 -0.00000478 down 2.240e-08
4000/3 -8.923320 0.502544 3919.980450 15.707762 8556.231943 0.00001082 up 1.450e-07
4000/4 -8.736470 0.511176 3987.312265 16.379507 -5037.705829 0.00000489 up 4.380e-07
4400/1 -8.359553 0.542892 4234.707370 16.595775 39342.196932 0.00009171 up 6.070e-05
4400/2 -8.654814 0.540090 4212.848045 16.369012 9729.086340 0.00004116 up 1.060e-06
4400/3 -8.401687 0.550850 4296.779385 16.702488 32642.978630 0.00006765 up 3.110e-05
4400/4 -8.517281 0.538020 4196.701320 16.423520 30462.955325 0.00005895 up 1.530e-05
500/1 -9.607764 0.061998 483.598683 13.985289 -1074.523337 0.00000030 up 3.350e-12
5000/1 -8.121464 0.632942 4937.124250 18.156273 15705.773410 0.00001863 up 2.110e-04
5000/2 -8.132936 0.641125 5000.949485 18.197030 8695.534370 0.00001285 up 1.260e-04
5000/3 -8.132079 0.630101 4914.956870 18.089422 18785.995075 0.00002347 up 1.100e-04
5000/4 -8.121703 0.640341 4994.838615 18.233634 10498.855874 0.00001052 up 2.460e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4326.04 K
Uncertainty = 121.58 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 70
Total wall time = 7:50:42
Total seconds = 28242
Total GPU hours = 7.84
====================================
/projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [29, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4326.53 K
Uncertainty = 122.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4326.6918571845372 122.55987263096607
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 1 3 4
5000 0 4 4
current fit
1 4326.6918571845372 122.55987263096607
possibilities:
current fit
0 4326.6918571845372 122.55987263096607
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -21655.993590
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -7624.778294
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = 13824.963800
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -1674.947170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -25.590760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 10279.481560
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -16327.646138
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 2102.101240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -13687.525520
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = 5955.865713
Step reduced to 0.0025
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -4304.191074
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -5490.963755
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -4570.524450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -6530.556190
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 2
Current scale = 1.0350000000000008
Pressure = 7341.186368
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = -3698.489260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -7360.491610
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 2
Current scale = 1.0325000000000009
Pressure = 4554.997280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 13932.875930
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -11122.801952
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = 685.514200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4200 | 4 | 0 | 4
4400 | 2 | 6 | 8
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4359.09 K
Uncertainty = 48.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4359.0057461915949 48.977112121414315
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4200 4 0 4
4400 2 6 8
5000 0 4 4
current fit
1 4359.0057461915949 48.977112121414315
possibilities:
current fit
0 4359.0057461915949 48.977112121414315
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 -9.543108 0.128839 1004.978634 14.144277 -944.822347 -0.00000049 down 5.850e-10
1500/1 -9.471025 0.190417 1485.307775 14.286066 3760.998348 0.00000022 up 4.730e-09
2000/1 -9.398269 0.255547 1993.334415 14.507404 -1442.540661 -0.00000013 down 2.070e-08
2800/1 -9.266980 0.354955 2768.749885 14.832331 577.786887 0.00000244 up 1.620e-08
3600/1 -9.094825 0.462639 3608.708860 15.339419 1991.539275 0.00000798 up 3.070e-09
4000/1 -8.927509 0.519000 4048.338835 15.783010 -893.984170 0.00000927 up 4.050e-07
4000/2 -8.983272 0.508328 3965.101055 15.695564 -7218.667667 -0.00000478 down 2.240e-08
4000/3 -8.923320 0.502544 3919.980450 15.707762 8556.231943 0.00001082 up 1.450e-07
4000/4 -8.736470 0.511176 3987.312265 16.379507 -5037.705829 0.00000489 up 4.380e-07
4200/1 -8.754607 0.531724 4147.591790 16.138328 11651.648129 0.00003219 up 1.550e-07
4200/2 -8.809977 0.527416 4113.987260 15.872404 24148.851020 0.00002943 up 1.890e-08
4200/3 -8.806240 0.536360 4183.752495 16.147516 1837.408411 0.00000737 up 4.290e-07
4200/4 -8.846586 0.532898 4156.752365 15.864391 10128.269975 0.00001837 up 5.340e-08
4400/1 -8.359553 0.542892 4234.707370 16.595775 39342.196932 0.00009171 up 6.070e-05
4400/2 -8.654814 0.540090 4212.848045 16.369012 9729.086340 0.00004116 up 1.060e-06
4400/3 -8.401687 0.550850 4296.779385 16.702488 32642.978630 0.00006765 up 3.110e-05
4400/4 -8.517281 0.538020 4196.701320 16.423520 30462.955325 0.00005895 up 1.530e-05
4400/5 -8.436658 0.547341 4269.407205 16.709569 25374.874794 0.00006190 up 2.700e-05
4400/6 -8.308258 0.547350 4269.482870 16.646372 40719.054950 0.00009856 up 9.200e-05
4400/7 -8.718495 0.549816 4288.715735 16.271439 -123.271700 0.00002240 up 1.270e-06
4400/8 -8.307819 0.546862 4265.669615 16.702477 44495.716700 0.00009145 up 8.260e-05
500/1 -9.607764 0.061998 483.598683 13.985289 -1074.523337 0.00000030 up 3.350e-12
5000/1 -8.121464 0.632942 4937.124250 18.156273 15705.773410 0.00001863 up 2.110e-04
5000/2 -8.132936 0.641125 5000.949485 18.197030 8695.534370 0.00001285 up 1.260e-04
5000/3 -8.132079 0.630101 4914.956870 18.089422 18785.995075 0.00002347 up 1.100e-04
5000/4 -8.121703 0.640341 4994.838615 18.233634 10498.855874 0.00001052 up 2.460e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 10
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4200 | 4 | 0 | 4
4400 | 2 | 6 | 8
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4359.32 K
Uncertainty = 48.80 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f44b430b-2d21-44ce-bce6-61821b27fcd3/C29Zr32/Dir_lammps/cost_table.out
Collected 99 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 26
Total log files (incl. subruns) = 99
Total wall time = 11:19:38
Total seconds = 40778
Total GPU hours = 11.33
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 4359.315481336423
STD_LMP = 48.79935704731489
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.79621467
PBE_energy_eV_per_atom = -8.91631438
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.33170205
PBE_energy_eV_per_atom = -8.49082147
DH_LMP_raw_PBE = 0.46451262 eV/atom
DH_LMP_PBE = 0.39815767 eV/atom
DH_PBE = 0.35913796 eV/atom
Cp_solid_PBE = 2.26834470e-04 eV/atom/K
Cp_liquid_PBE = 3.26123463e-04 eV/atom/K
Cp_avg_PBE = 2.76478967e-04 eV/atom/K
DeltaT_PBE = 240.00 K
DH_raw_PBE = 0.42549291 eV/atom
MT_PBE = 3932.09975491 K
title
1.000000000000000
9.4288641258694952 -0.0241447757315343 -0.0170581258858446
-0.0241348956623899 9.4359452669463995 -0.0241353422544331
-0.0170581329657003 -0.0241452197898290 9.4288626959949724
C Zr
29 32
Direct
0.2510264495892923 0.0010726792662985 0.0025923304160086
0.7476915152169099 0.9999998909793957 0.0023087932506962
0.0008760664900750 0.2497360323709156 0.0009440314568134
0.9999730905252890 0.7500674013214116 0.9996974117038455
0.9999224618227431 0.9999998846246296 0.7500774604566209
0.0003649052873387 0.0002513923353852 0.2497008631877703
0.4998342660932607 0.7496624470509847 0.0007212742902085
0.7502984820106908 0.5000001062659627 0.9997016574280665
0.7490560103379807 0.7502638800260069 0.7491237338985792
0.7462265377507620 0.7511620121955647 0.2515409349277734
0.5002991194557361 0.9997483643362406 0.7496344240350215
0.7503028117979680 0.2499326607032006 0.7500268023235289
0.7474074277090608 0.9989270683199383 0.4989732777670056
0.2518148438642307 0.7500152601602900 0.7484928358970276
0.9999524419117036 0.5000001352111578 0.7500474770229286
0.9999554776944442 0.7498040603574090 0.5003302009433044
0.2550005728069475 0.9999998482543576 0.4949997467558488
0.0015069094326664 0.2499847286342866 0.4981851611917892
0.7479512487250101 0.5020187545673965 0.5002091500426663
0.7492787608332500 0.2503373269767046 0.2501658547645204
0.2514137510573106 0.7504582073744807 0.2509896539043420
0.0012782315423110 0.4987093982182980 0.2500559156938419
0.2497906262343735 0.4979816157460442 0.0020487573901459
0.4984592131814631 0.2488380986742870 0.0037735499287541
0.4999441192425632 0.5012909472141123 0.7487216973406642
0.2496695714396687 0.2501959995266343 0.7500445452333688
0.2513365248144713 0.5000002225501320 0.4986634759437502
0.4990105352498124 0.2495415720398938 0.4985864785057887
0.5001418132020896 0.5000002715444791 0.2498582704747703
0.0009730401924076 0.0007633637073400 0.9985162589599911
0.7517618530765396 0.7501411271404516 0.9996344868664321
0.7514836699412495 0.9992368666179012 0.7490269484845334
0.9990327955819869 0.7498479944214015 0.7519852149261357
0.9994402200670387 0.0023053602358537 0.5013166275319210
0.7601984194842590 0.7505307163898950 0.5001741944454468
0.7596579650065350 0.9980769948717491 0.2504166217687917
0.9991031962941983 0.7487111797095258 0.2481635266378329
0.0001879124034441 0.4995803950158362 0.0001897623917960
0.7503654680691958 0.2498588963150226 0.9982380644110763
0.7498099677823145 0.5004192432771131 0.7498121069507133
0.9980147100779810 0.2501519958696155 0.7509671799325899
0.0007335804415112 0.4979517530792445 0.4998142142720992
0.7509907995662518 0.2492344625410090 0.5015611276797628
0.7513444433185914 0.5020097040201420 0.2504382226552892
0.9902795722300013 0.2515119639578760 0.2497747127415141
0.4995834229606029 0.0019230971994581 0.9903422234599717
0.2484388052158227 0.7507654074377268 0.9990086874079147
0.2486833090452561 0.9976947299176031 0.7505597040586961
0.5002253304747755 0.7484878519054062 0.7597208013914943
0.5001049048115923 0.0108405769684208 0.5096706908452548
0.2393389182683686 0.7498107372751153 0.5015354042361129
0.2403298713212648 0.9891599195537448 0.2498951309935864
0.5013473512819744 0.7407527129688177 0.2398146741161374
0.4995617345590109 0.4979901143000236 0.9986553827474520
0.2498257905197847 0.2494692336391205 0.9898018530580991
0.2501858577812612 0.5020480243580365 0.7492665204296778
0.5018365075214545 0.2512890361076799 0.7508967750854716
0.4995395609411695 0.4899206028306720 0.5008124940901438
0.2484645160371342 0.2501891291733420 0.5106612580063359
0.2491876643340271 0.5100791885921996 0.2504605083366814
0.5101850560735711 0.2592473537567586 0.2486528549055954
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
No output files have been received yet.