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:
0.0000000000000000 0.0000000000000000 -11.206162680000000
0.0000000000000000 11.206162680000000 0.0000000000000000
11.206162680000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.206 11.206 11.206 90.000 90.000 90.000
In UNIT-cell, number of atoms: 3 1 total: 4
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.9236612795630041E-002
0.0000000000000000 8.9236612795630041E-002 -0.0000000000000000
-8.9236612795630041E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 81 27 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps
['Cu', 'Au']
elements: ['Cu', 'Au']
counts: [81, 27]
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 = 22005.200300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -9726.556880
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 4989.669690
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 46290.859900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 14765.650400
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -9821.611750
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 729.694235
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 43873.312000
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 21504.396780
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 661.935750
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 31877.176000
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 12916.885584
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -3171.720958
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7584.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7593.6541452701331
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 23830.040700
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 1786.525115
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7337.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7324.8051054875104
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -14216.100310
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -4741.677323
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/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
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1387.72 K
Uncertainty = 7140.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7107.7184258489406
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3342.504967
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -7368.991100
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 2508.807290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 3188.088307
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -813.099110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 2245.082370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -1149.308840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1398.96 K
Uncertainty = 94.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1398.7338595568249 94.142956838971642
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2354.589139
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 4743.223548
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -3000.752970
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 3 | 1 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1367.54 K
Uncertainty = 7005.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1367.5441710000000 7017.6111820604219
500 1 0 1
1000 1 0 1
1250 3 1 4
1375 3 1 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 10919.814760
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -11044.203140
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -724.076481
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 3 | 1 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1361.44 K
Uncertainty = 7150.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1361.4426953650000 7143.1954331149773
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 3 1 4
1375 3 1 4
1500 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2686.520090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 13.991409
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 1965.769200
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 3 | 1 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1445.54 K
Uncertainty = 213.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1444.9502392424231 209.92281077398903
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 3 1 4
1375 3 1 4
1500 0 4 4
2000 0 1 1
current fit
1 1444.9502392424231 209.92281077398903
possibilities:
current fit
1 1443.3383511654240 208.25725677374865
possibilities:
500.00000000000000 2 0 2
1 1440.6497255214952 198.84356877456514
1000.0000000000000 2 0 2
1 1421.9338547561367 149.10704205364982
1000.0000000000000 2 0 2
1 1421.3371938489652 148.16910831662051
1125.0000000000000 8 0 8
1 1403.3097055918834 89.814389576510436
1125.0000000000000 7 1 8
1 1358.0544805560808 5908.6833305105165
1250.0000000000000 6 2 8
1 1482.1122451427148 307.04857232082742
1250.0000000000000 7 1 8
1 1415.8755354772225 91.624585293383760
1375.0000000000000 6 2 8
1 1398.0631185425800 1391.7668435217136
1375.0000000000000 3 5 8
1 1331.2705997055882 52.018601793024850
1500.0000000000000 0 8 8
1 1358.8521764224938 47.769300630798995
1500.0000000000000 3 5 8
1 1443.5139488440002 6745.8869483087074
2000.0000000000000 0 2 2
1 1399.2462325247855 94.814729212610317
750.00000000000000 4 0 4
1 1415.3014707358850 131.62613079014019
1062.5000000000000 4 0 4
1 1403.1874268100787 94.965159111602162
1187.5000000000000 3 1 4
1 1359.9846392098300 5110.4320919345882
1312.5000000000000 3 1 4
1 1454.0361690448647 205.65343565768683
1437.5000000000000 1 3 4
1 1378.3062716103234 67.683741559349002
1750.0000000000000 0 4 4
1 1376.1159046758817 57.061562670201980
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 51.111820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 3 | 1 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1399.21 K
Uncertainty = 95.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1398.8021586955306 95.189300858402859
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 3 1 4
1375 3 1 4
1500 0 4 4
2000 0 2 2
current fit
1 1398.8021586955306 95.189300858402859
possibilities:
current fit
1 1399.1268957059428 95.233584673496495
possibilities:
500.00000000000000 2 0 2
1 1398.6403761333888 93.637770013338795
1000.0000000000000 2 0 2
1 1396.1599196448233 87.192734484439470
1000.0000000000000 2 0 2
1 1396.4013634628438 87.457802583987814
1125.0000000000000 8 0 8
1 1394.7130868176034 72.430962562638683
1125.0000000000000 7 1 8
1 1539.6676115538880 471.49281569107609
1250.0000000000000 6 2 8
1 1401.0577054732476 106.40302653319370
1250.0000000000000 7 1 8
1 1405.8327826285013 70.784301532401855
1375.0000000000000 6 2 8
1 1437.3675137802800 116.46466979637218
1375.0000000000000 3 5 8
1 1329.7692215850591 49.158417190183584
1500.0000000000000 0 8 8
1 1358.3016983052205 47.096206844970837
1500.0000000000000 3 5 8
1 1440.1627354619998 6367.5878208635258
2000.0000000000000 0 4 4
1 1385.5942512157137 68.188164408990573
750.00000000000000 4 0 4
1 1396.4551000495408 87.756625609068479
1062.5000000000000 4 0 4
1 1393.5209826262251 74.302200358604836
1187.5000000000000 3 1 4
1 1417.4087674279579 162.12998977011739
1312.5000000000000 3 1 4
1 1407.9732477508985 92.970816866962295
1437.5000000000000 1 3 4
1 1374.0767521675548 59.048607158974150
1750.0000000000000 0 4 4
1 1375.0600601205770 55.663740786670537
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -4244.564060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -7161.393260
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -339.706950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 3 | 1 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1385.43 K
Uncertainty = 68.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1385.2223158932468 68.181887815463256
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 3 1 4
1375 3 1 4
1500 0 4 4
2000 0 4 4
current fit
1 1385.2223158932468 68.181887815463256
possibilities:
current fit
1 1385.0890998279954 68.301530861584538
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 -3.781517 0.128516 998.863979 14.400462 1550.517211 -0.00000032 down 1.230e-09 P1 (1)
1125/1 -3.756133 0.146131 1135.780645 14.573248 845.811838 -0.00000393 down 7.280e-08 P1 (1)
1125/2 -3.757564 0.143773 1117.446985 14.538146 2811.882940 -0.00000069 down 3.290e-08 P1 (1)
1125/3 -3.759481 0.145793 1133.147075 14.520680 3193.065433 -0.00000178 down 2.040e-08 P1 (1)
1125/4 -3.740042 0.143868 1118.185890 14.635365 2998.747117 -0.00000094 down 6.040e-08 P1 (1)
1250/1 -3.733633 0.161010 1251.422400 14.665422 5306.543190 -0.00000285 down 8.860e-08 P1 (1)
1250/2 -3.727414 0.161397 1254.427165 14.757502 1598.612781 -0.00000214 down 1.800e-07 P1 (1)
1250/3 -3.608638 0.158554 1232.331900 15.663019 -3291.031662 0.00001065 up 2.020e-05 P1 (1)
1250/4 -3.737243 0.162224 1260.858345 14.657116 4488.723907 -0.00000205 down 1.460e-07 P1 (1)
1375/1 -3.709129 0.179076 1391.833685 14.847079 4529.159588 -0.00000398 down 4.240e-07 P1 (1)
1375/2 -3.593712 0.175654 1365.237345 15.772901 -3121.642611 0.00000948 up 2.310e-05 P1 (1)
1375/3 -3.696315 0.178366 1386.314145 15.034442 -3616.146598 -0.00000129 down 2.910e-07 P1 (1)
1375/4 -3.670432 0.178208 1385.093315 15.226821 -4932.212769 0.00000037 up 6.580e-07 P1 (1)
1500/1 -3.545176 0.192178 1493.669875 16.327818 -8880.106713 0.00000691 up 3.250e-05 P1 (1)
1500/2 -3.551354 0.192256 1494.274955 16.264423 -9454.832709 0.00000524 up 3.640e-05 P1 (1)
1500/3 -3.546295 0.191380 1487.464530 16.258322 -7203.472851 0.00000666 up 5.900e-05 P1 (1)
1500/4 -3.554611 0.191719 1490.100250 16.239080 -10876.598910 0.00000614 up 5.190e-05 P1 (1)
2000/1 -3.460956 0.256837 1996.216445 17.065996 -2850.891827 0.00000611 up 8.390e-05 P1 (1)
2000/2 -3.462763 0.257549 2001.754845 17.050905 -2512.177969 0.00000480 up 7.340e-05 P1 (1)
2000/3 -3.455898 0.256846 1996.289125 17.137372 -4718.397480 0.00000690 up 9.000e-05 P1 (1)
2000/4 -3.458802 0.256859 1996.394115 17.147650 -7349.961960 0.00000816 up 6.690e-05 P1 (1)
500/1 -3.860618 0.064393 500.483050 13.946237 -1204.543404 0.00000024 up 4.510e-09 Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 3 | 1 | 4
1375 | 3 | 1 | 4
1500 | 0 | 4 | 4
2000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1384.84 K
Uncertainty = 68.18 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/66cf0d78-5f55-47d9-ae34-4b20d39164d7/Cu3Au/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 22
Total log files (incl. subruns) = 59
Total wall time = 23:04:28
Total seconds = 83068
Total GPU hours = 23.07
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1384.8398805545276
STD_LMP = 68.1831965332459
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.72900675
PBE_energy_eV_per_atom = -3.44451682
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.56057768
PBE_energy_eV_per_atom = -3.27463896
DH_LMP_raw_PBE = 0.16842908 eV/atom
DH_LMP_PBE = 0.13165193 eV/atom
DH_PBE = 0.13310072 eV/atom
Cp_solid_PBE = 1.84724493e-04 eV/atom/K
Cp_liquid_PBE = 1.83046956e-04 eV/atom/K
Cp_avg_PBE = 1.83885725e-04 eV/atom/K
DeltaT_PBE = 200.00 K
DH_raw_PBE = 0.16987787 eV/atom
MT_PBE = 1400.07962558 K
Cu3 Au1 1.0 3.7353875599999999 -0.0000000000000000 0.0000000000000000 0.0000000000000000 3.7353875599999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.7353875599999999 Cu Au 3 1 direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 Cu 0.5000000000000000 0.5000000000000000 0.0000000000000000 Cu 0.5000000000000000 0.0000000000000000 0.5000000000000000 Cu -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Au
No output files have been received yet.