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 9.7799997330000004 7.1620001792999997
-9.1929998398000006 -4.8899998665000002 7.1620001792999997
9.1929998398000006 -4.8899998665000002 7.1620001792999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.122 12.638 12.638 93.340 88.702 88.702
In UNIT-cell, number of atoms: 8 20 total: 28
Inverse Matrix is:
0.0000000000000000 -5.4389210128701335E-002 5.4389210128701335E-002
6.8166327696020032E-002 -3.4083163848010016E-002 -3.4083163848010016E-002
4.6541933117615848E-002 4.6541933117615848E-002 4.6541933117615848E-002
In SUPER-cell, number of atoms: 48 120 total: 168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
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/data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps
['P', 'O']
elements: ['P', 'O']
counts: [48, 120]
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 = 30626.362500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 11692.208050
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -6040.139320
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 2556.469024
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 12454.019930
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -2764.693270
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 8724.998780
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -3755.133368
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 35318.955800
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 23121.707800
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 14862.342610
New scale = 1.0650000000000002
==============================
Iteration 4
Current scale = 1.0650000000000002
Pressure = 17689.879970
New scale = 1.0750000000000002
==============================
Iteration 5
Current scale = 1.0750000000000002
Pressure = 8388.734260
New scale = 1.0850000000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7242.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7237.4831249558465
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -16304.074010
Step reduced to 0.005
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -28638.221280
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = -23087.028135
New scale = 1.0700000000000005
==============================
Iteration 4
Current scale = 1.0700000000000005
Pressure = -20895.087017
New scale = 1.0650000000000006
==============================
Iteration 5
Current scale = 1.0650000000000006
Pressure = -15445.850646
New scale = 1.0600000000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/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
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6957.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6978.0908053192743
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -14458.968850
Step reduced to 0.005
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = -2050.123300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/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
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6707.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6693.6212768380547
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = -3361.131540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 7435.066400
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = -6952.946890
Step reduced to 0.005
New scale = 1.0850000000000004
==============================
Iteration 3
Current scale = 1.0850000000000004
Pressure = -10552.350980
New scale = 1.0800000000000005
==============================
Iteration 4
Current scale = 1.0800000000000005
Pressure = 809.530650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = -5059.568870
Step reduced to 0.005
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = 1695.508300
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -5426.179710
Step reduced to 0.005
New scale = 1.0800000000000003
==============================
Iteration 2
Current scale = 1.0800000000000003
Pressure = 4711.978600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = 6970.373800
New scale = 1.0900000000000003
==============================
Iteration 2
Current scale = 1.0900000000000003
Pressure = 4244.510900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = -310.505190
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1930.72 K
Uncertainty = 6568.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1930.7174124999999 6589.1366813213654
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -16410.069310
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = -6344.940620
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = -4293.282500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 178.670800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = -4578.992400
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0900000000000003
==============================
Iteration 1
Current scale = 1.0900000000000003
Pressure = 10617.682790
New scale = 1.1000000000000003
==============================
Iteration 2
Current scale = 1.1000000000000003
Pressure = 14295.861350
New scale = 1.1100000000000003
==============================
Iteration 3
Current scale = 1.1100000000000003
Pressure = 7823.362800
New scale = 1.1200000000000003
==============================
Iteration 4
Current scale = 1.1200000000000003
Pressure = 5451.947200
New scale = 1.1300000000000003
==============================
Iteration 5
Current scale = 1.1300000000000003
Pressure = 6400.214430
New scale = 1.1400000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1936.37 K
Uncertainty = 5558.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1936.3699666238799 5542.0312979525861
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 1 3 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.1400000000000003
==============================
Iteration 1
Current scale = 1.1400000000000003
Pressure = 1380.317100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.1400000000000003
==============================
Iteration 1
Current scale = 1.1400000000000003
Pressure = -3672.297100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.1400000000000003
==============================
Iteration 1
Current scale = 1.1400000000000003
Pressure = -434.650200
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps
['P', 'O']
elements: ['P', 'O']
counts: [48, 120]
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/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/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
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1953.40 K
Uncertainty = 76.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1953.0619785096842 76.422558671930219
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 1 3 4
2200 0 3 3
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.1400000000000003
==============================
Iteration 1
Current scale = 1.1400000000000003
Pressure = 2121.035790
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1943.87 K
Uncertainty = 58.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1943.5521578565606 58.888500506025764
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 1 3 4
2200 0 4 4
current fit
1 1943.5521578565606 58.888500506025764
possibilities:
current fit
1 1943.9309462808217 59.230922775609287
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 -6.886097 0.129348 1003.665517 13.104563 -4108.701182 0.00000050 up 1.440e-08 P1 (1)
1500/1 -6.810943 0.192961 1497.267390 13.361600 -1818.135042 0.00000051 up 1.300e-07 P1 (1)
1750/1 -6.738346 0.225239 1747.723520 14.224989 8696.742215 -0.00000153 down 1.050e-06 P1 (1)
1750/2 -6.736003 0.227442 1764.820735 14.161846 1459.285864 -0.00000167 down 8.640e-07 P1 (1)
1750/3 -6.733374 0.225859 1752.540780 14.097660 6001.501775 -0.00000094 down 8.480e-08 P1 (1)
1750/4 -6.739976 0.223799 1736.556295 14.789333 5158.216045 0.00000031 up 5.030e-07 P1 (1)
1875/1 -6.703772 0.241902 1877.023265 15.998847 7284.932674 0.00000030 up 1.370e-06 P1 (1)
1875/2 -6.679844 0.241934 1877.268435 16.131742 11189.941456 -0.00000177 down 2.640e-06 P1 (1)
1875/3 -6.704811 0.240193 1863.758790 16.033858 7895.584322 -0.00000588 down 7.940e-06 P1 (1)
1875/4 -6.701884 0.238724 1852.365915 16.037646 7832.402510 -0.00000143 down 1.700e-06 P1 (1)
2000/1 -6.681478 0.257704 1999.632865 16.388762 9316.772612 -0.00000146 down 6.950e-06 P1 (1)
2000/2 -6.672678 0.254417 1974.132265 16.403293 7684.672486 -0.00000224 down 3.670e-06 P1 (1)
2000/3 -6.679831 0.258004 2001.967550 16.689838 6250.761253 -0.00000446 down 1.770e-06 P1 (1)
2000/4 -6.666478 0.255832 1985.113780 16.513460 5570.858340 -0.00000252 down 1.140e-05 P1 (1)
2200/1 -6.550839 0.283875 2202.709475 19.042873 10265.857762 -0.00000664 down 5.910e-05 P1 (1)
2200/2 -6.521911 0.278985 2164.764200 19.077176 9761.549460 0.00000188 up 2.040e-05 P1 (1)
2200/3 -6.581217 0.282534 2192.302365 18.940111 9402.322619 -0.00000498 down 2.740e-05 P1 (1)
2200/4 -6.540997 0.285989 2219.108650 19.079912 10156.312910 -0.00000608 down 3.500e-05 P1 (1)
500/1 -6.956434 0.065032 504.608203 12.723469 -1708.952177 -0.00000023 down 6.970e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 4 | 0 | 4
1875 | 3 | 1 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1943.75 K
Uncertainty = 58.96 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/62b462c5-3cd7-4ae0-a3b3-2cf0906f7da9/P8O20/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 64
Total wall time = 37:39:29
Total seconds = 135569
Total GPU hours = 37.66
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1943.7521255687798
STD_LMP = 58.960134481068025
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.71536231
PBE_energy_eV_per_atom = -6.71032410
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.67396243
PBE_energy_eV_per_atom = -6.66893190
DH_LMP_raw_PBE = 0.04139989 eV/atom
DH_LMP_PBE = 0.00206655 eV/atom
DH_PBE = 0.00205886 eV/atom
Cp_solid_PBE = 1.86469169e-04 eV/atom/K
Cp_liquid_PBE = 4.18126592e-04 eV/atom/K
Cp_avg_PBE = 2.79703753e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.04139220 eV/atom
MT_PBE = 1936.51912084 K
a
1.0
9.1929998398 0.0000000000 0.0000000000
0.0000000000 4.8899998665 0.0000000000
0.0000000000 0.0000000000 7.1620001793
P O
8 20
Direct
0.402069986 0.250000000 0.345710009
0.597930014 0.750000000 0.654289961
0.097930014 0.750000000 0.845710039
0.902069986 0.250000000 0.154289991
0.242379993 0.250000000 0.708480000
0.757619977 0.750000000 0.291520000
0.257620007 0.750000000 0.208480000
0.742380023 0.250000000 0.791520000
0.276199996 0.250000000 0.493000001
0.723800004 0.750000000 0.506999969
0.223800004 0.750000000 0.993000031
0.776199996 0.250000000 0.006999999
0.551699996 0.250000000 0.410400003
0.448300004 0.750000000 0.589599967
0.948300004 0.750000000 0.910400033
0.051699996 0.250000000 0.089599997
0.361200005 0.250000000 0.838900030
0.638800025 0.750000000 0.161099970
0.138799995 0.750000000 0.338900030
0.861199975 0.250000000 0.661099970
0.364199996 0.001400000 0.216199994
0.635800004 0.998600006 0.783800006
0.135800004 0.998600006 0.716199994
0.864199996 0.001400000 0.283800006
0.635800004 0.501399994 0.783800006
0.364199996 0.498600006 0.216199994
0.864199996 0.498600006 0.283800006
0.135800004 0.501399994 0.716199994
No output files have been received yet.