Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.182880190000001
0.0000000000000000 11.939735320000000 0.0000000000000000
9.5018812399999995 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.183 11.940 9.502 90.000 90.000 90.000
In UNIT-cell, number of atoms: 8 4 16 total: 28
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10524231725716666
0.0000000000000000 8.3753950418391690E-002 -0.0000000000000000
-9.8204042602999531E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 16 64 total: 112
POSCAR_STRCT atoms = 112
Accepted radius = 11 with 112 atoms
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/data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps
['Mg', 'Si', 'O']
elements: ['Mg', 'Si', 'O']
counts: [32, 16, 64]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 29402.158700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3257.099211
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 = 18362.984490
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -12203.994320
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 1469.092090
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 = 23570.747400
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -2498.646136
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 16941.258900
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -2939.634789
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6623.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.7036011862410
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 80806.528600
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 55977.445500
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 37059.986400
New scale = 1.0650000000000002
==============================
Iteration 4
Current scale = 1.0650000000000002
Pressure = 26813.965000
New scale = 1.0750000000000002
==============================
Iteration 5
Current scale = 1.0750000000000002
Pressure = 15969.427200
New scale = 1.0850000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/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 = 10821.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10796.136693670696
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 48301.648200
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 19238.189080
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 10358.896090
New scale = 1.0650000000000002
==============================
Iteration 4
Current scale = 1.0650000000000002
Pressure = 1328.701160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/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 = 10871.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10841.383331491879
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -5108.608830
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 4545.291857
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 8612.878870
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -2515.907160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -6822.346510
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -5739.174214
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 4756.879770
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: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -13087.369350
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 1343.925880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 209.172220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 5865.401740
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -10826.104049
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -26211.636840
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = -6998.043898
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = 5773.318100
Step reduced to 0.0025
New scale = 1.0575000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2405.01 K
Uncertainty = 9744.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9710.7107972099257
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -5915.278980
Step reduced to 0.005
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = 11186.863900
Step reduced to 0.0025
New scale = 1.0825000000000002
==============================
Iteration 3
Current scale = 1.0825000000000002
Pressure = 1578.592800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = -661.441340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = 6748.285880
New scale = 1.0925000000000002
==============================
Iteration 2
Current scale = 1.0925000000000002
Pressure = -6209.404690
Step reduced to 0.005
New scale = 1.0875000000000004
==============================
Iteration 3
Current scale = 1.0875000000000004
Pressure = -5123.058720
New scale = 1.0825000000000005
==============================
Iteration 4
Current scale = 1.0825000000000005
Pressure = -7434.518697
New scale = 1.0775000000000006
==============================
Iteration 5
Current scale = 1.0775000000000006
Pressure = 12078.478210
Step reduced to 0.0025
New scale = 1.0800000000000005
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2412.15 K
Uncertainty = 152.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.9400327457170 153.13212057896553
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2411.9400327457170 153.13212057896553
possibilities:
current fit
0 2411.9400327457170 153.13212057896553
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 14441.283100
New scale = 1.0675000000000006
==============================
Iteration 2
Current scale = 1.0675000000000006
Pressure = 4741.194830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 4721.234440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 5.601512
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 11270.423220
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = -4940.406174
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -3579.452620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -650.959470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -6855.602988
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 5582.137790
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = 3916.868560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 4483.097170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2382.17 K
Uncertainty = 62.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2381.9335372560554 62.516933229859312
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2600 0 4 4
2800 0 4 4
current fit
1 2381.9335372560554 62.516933229859312
possibilities:
current fit
0 2381.9335372560554 62.516933229859312
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 -6.741894 0.127199 988.466948 11.193414 461.397043 0.00000035 up 2.150e-09
1500/1 -6.670344 0.194866 1514.308645 11.450208 737.167396 -0.00000080 down 2.610e-08 P1 (1)
2000/1 -6.583519 0.258161 2006.176920 11.814559 -3367.876896 -0.00000068 down 1.570e-08 P1 (1)
2000/2 -6.544897 0.255711 1987.133970 12.088557 -9715.006670 0.00000169 up 7.910e-08 P1 (1)
2000/3 -6.588138 0.256782 1995.462500 11.689648 6400.356945 -0.00000165 down 1.300e-08 P1 (1)
2000/4 -6.582679 0.257812 2003.465375 11.839248 -6304.142873 0.00000086 up 4.820e-08
2400/1 -6.358449 0.314513 2444.093215 13.834891 -312.683902 0.00000199 up 7.150e-06 P1 (1)
2400/2 -6.352899 0.309872 2408.027015 13.564934 7628.054542 0.00000599 up 2.080e-06 P1 (1)
2400/3 -6.365931 0.307747 2391.513210 13.634399 8664.525540 0.00000206 up 6.000e-06 P1 (1)
2400/4 -6.361678 0.309973 2408.807865 13.575443 11471.035690 0.00000392 up 6.560e-07 P1 (1)
2400/5 -6.380978 0.310627 2413.894920 13.245700 13496.091765 0.00000516 up 3.760e-06 P1 (1)
2400/6 -6.434138 0.308274 2395.602530 12.630845 4663.319537 0.00000166 up 3.430e-07 P1 (1)
2400/7 -6.362967 0.309738 2406.980920 13.415847 10975.899991 0.00000364 up 6.630e-06 P1 (1)
2400/8 -6.507935 0.309299 2403.575290 12.092810 -330.167088 -0.00000499 down 8.800e-08 P1 (1)
2600/1 -6.308696 0.335328 2605.846500 13.957838 10081.256736 0.00000386 up 1.040e-05 P1 (1)
2600/2 -6.300277 0.337562 2623.200150 13.876224 8393.254588 0.00000519 up 5.740e-06 P1 (1)
2600/3 -6.303744 0.329010 2556.745515 13.961030 11927.069110 0.00000603 up 1.930e-05 P1 (1)
2600/4 -6.302221 0.332242 2581.861855 14.144655 6581.969275 0.00000393 up 1.230e-05 P1 (1)
2800/1 -6.240107 0.358853 2788.655290 14.216055 8940.558745 0.00000443 up 1.830e-05 P1 (1)
2800/2 -6.263164 0.359735 2795.508570 14.252462 7143.143677 0.00000203 up 1.060e-05 P1 (1)
2800/3 -6.245906 0.355985 2766.369950 14.252278 8747.376360 0.00000516 up 6.700e-06 P1 (1)
2800/4 -6.231503 0.351580 2732.136425 14.196508 7847.422714 0.00000708 up 1.620e-05 P1 (1)
500/1 -6.813431 0.063917 496.704295 10.960527 -2313.124980 0.00000036 up 1.130e-10 Pnma (62)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 4 | 4 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2382.10 K
Uncertainty = 62.44 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 77
Total wall time = 35:31:12
Total seconds = 127872
Total GPU hours = 35.52
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2382.10488992428
STD_LMP = 62.44272247367403
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.40041987
PBE_energy_eV_per_atom = -6.38348714
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.35109699
PBE_energy_eV_per_atom = -6.33427147
DH_LMP_raw_PBE = 0.04932288 eV/atom
DH_LMP_PBE = 0.04932288 eV/atom
DH_PBE = 0.04921566 eV/atom
Cp_solid_PBE = 2.02688641e-04 eV/atom/K
Cp_liquid_PBE = 2.89955915e-04 eV/atom/K
Cp_avg_PBE = 2.46322278e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.04921566 eV/atom
MT_PBE = 2376.92679890 K
Mg8 Si4 O16 1.0 4.7509406199999997 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 5.9698676600000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.1828801900000006 Mg Si O 8 4 16 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Mg 0.5000000000000000 0.0000000000000000 0.5000000000000000 Mg -0.0000000000000000 0.5000000000000000 0.0000000000000000 Mg 0.5000000000000000 0.5000000000000000 0.5000000000000000 Mg 0.0082762400000000 0.7500000000000000 0.7228947600000000 Mg 0.5082762400000000 0.2500000000000000 0.7771052400000000 Mg 0.9917237600000001 0.2500000000000000 0.2771052400000000 Mg 0.4917237600000000 0.7500000000000000 0.2228947600000000 Mg 0.9263299500000001 0.7500000000000000 0.4061421500000000 Si 0.4263299500000000 0.2500000000000000 0.0938578500000000 Si 0.0736700500000000 0.2500000000000000 0.5938578500000000 Si 0.5736700500000000 0.7500000000000000 0.9061421500000000 Si 0.2768225700000000 0.4677415800000000 0.1630602100000000 O 0.7768225700000000 0.5322584200000000 0.3369397900000000 O 0.7231774300000000 0.9677415800000000 0.8369397900000001 O 0.2231774300000000 0.0322584200000000 0.6630602100000000 O 0.7231774300000000 0.5322584200000000 0.8369397900000001 O 0.2231774300000000 0.4677415800000000 0.6630602100000000 O 0.2768225700000000 0.0322584200000000 0.1630602100000000 O 0.7768225700000000 0.9677415800000000 0.3369397900000000 O 0.7782718300000000 0.7500000000000000 0.5535723600000000 O 0.2782718300000000 0.2500000000000000 0.9464276400000000 O 0.2217281700000000 0.2500000000000000 0.4464276400000000 O 0.7217281700000000 0.7500000000000000 0.0535723600000000 O 0.2665518100000000 0.7500000000000000 0.4085036999999990 O 0.7665518100000001 0.2500000000000000 0.0914963000000000 O 0.7334481900000001 0.2500000000000000 0.5914963000000000 O 0.2334481900000000 0.7500000000000000 0.9085036999999990 O
No output files have been received yet.