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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -7.9028039999999997
-2.0000000002795559E-006 9.6789179999999995 1.9999999985031991E-006
6.8440300000000001 0.0000000000000000 1.9999999985031991E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
7.903 9.679 6.844 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.6977443298808964E-008 -0.0000000000000000 0.14611274351515116
2.6147014078973924E-008 0.10331733361105035 3.0191958137381574E-008
-0.12653736572487437 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 12 12 total: 24
====================================================================================================
/projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [12, 12]
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 = 23280.771800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 16072.833100
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 9921.776940
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2750.391183
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14231.120280
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 9392.399110
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 4979.010690
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 17236.283230
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 15092.085960
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 13704.912050
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 7667.813320
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 7592.315960
New scale = 1.1
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 13128.847520
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 8646.929830
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 8143.614820
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 6625.164610
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 5976.376303
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/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 = 7591.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7588.4619866026142
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 9906.070020
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 6566.492190
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 3986.988757
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7598.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7613.2276645957782
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1723.204938
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7380.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7375.6935384292065
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
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
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2434.094152
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4663.832570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5196.771200
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2057.363508
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3054.180764
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5903.593460
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2979.890200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3973.423198
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1310.67 K
Uncertainty = 266.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1309.1325033104974 261.33301987064732
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1500 0 1 1
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: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 8528.643250
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 6432.056410
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 3841.991650
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1234.23 K
Uncertainty = 56.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1233.7719802404267 57.178750616218146
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 1 1
1500 0 1 1
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 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 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
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 699.265400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 791.931322
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = -3090.011281
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.72 K
Uncertainty = 33.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1224.7490899137740 33.504381551797302
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1224.7490899137740 33.504381551797302
possibilities:
current fit
0 1224.7490899137740 33.504381551797302
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 -3.225087 0.125060 988.094593 27.766967 1937.938873 0.00000310 up 3.020e-08
1125/1 -3.193519 0.144343 1140.447700 28.754281 1097.581232 0.00000264 up 6.330e-07
1125/2 -3.193720 0.140401 1109.296257 28.801928 -974.860616 0.00000331 up 9.870e-07
1125/3 -3.194745 0.141122 1114.996646 28.854277 -517.623157 0.00000287 up 6.750e-08
1125/4 -3.179497 0.140873 1113.032062 29.399802 724.926238 0.00000177 up 3.050e-07
1250/1 -3.140350 0.149975 1184.946515 30.648475 1925.417149 0.00000516 up 5.640e-06
1250/2 -3.163944 0.151655 1198.213865 29.383513 3080.703318 0.00000455 up 2.730e-06
1250/3 -3.116145 0.159694 1261.731480 30.827480 7687.676090 0.00001081 up 6.150e-05
1250/4 -3.110262 0.153916 1216.083635 30.578880 8094.886665 0.00001439 up 7.060e-05
1375/1 -3.065660 0.170368 1346.067735 34.260463 5579.877664 0.00000381 up 1.150e-04
1375/2 -3.072089 0.167043 1319.795360 33.993303 4104.133169 0.00000373 up 1.140e-04
1375/3 -3.079394 0.169553 1339.624545 33.831832 4647.803206 0.00000271 up 1.010e-04
1375/4 -3.081457 0.174853 1381.499400 33.000481 4473.245983 0.00000646 up 6.300e-05
1500/1 -3.053365 0.186523 1473.704545 34.264102 5852.221775 0.00000508 up 1.490e-04
2000/1 -2.987722 0.254835 2013.437635 37.592778 5428.655005 0.00000227 up 1.910e-04
500/1 -3.316814 0.063635 502.778153 25.128464 -961.306312 0.00000013 up 2.530e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.69 K
Uncertainty = 33.50 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 51
Total wall time = 1:32:26
Total seconds = 5546
Total GPU hours = 1.54
====================================
/projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [12, 12]
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/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.79 K
Uncertainty = 33.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1224.7966340028222 33.284985033580682
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1224.7966340028222 33.284985033580682
possibilities:
current fit
0 1224.7966340028222 33.284985033580682
possibilities:
=== 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 1187.5000000000000 K
next job: 8 MD duplicate(s) at 1250.0000000000000 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
1187, 1187, 4
Adaptive temp step = 100
1187
Start running job (temp, id) 1187 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -2309.648805
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 823.554133
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1652.597960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1472.123294
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 8
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1400 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 5605.994200
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 5520.006580
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 2421.015150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1500 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 167.036290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1600 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = -72.093066
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1700 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 1268.898500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1187 | 0 | 4 | 4
1250 | 1 | 7 | 8
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1156.80 K
Uncertainty = 32.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1156.8609347348811 32.709301835460295
500 1 0 1
1000 1 0 1
1125 4 0 4
1187 0 4 4
1250 1 7 8
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1156.8609347348811 32.709301835460295
possibilities:
current fit
0 1156.8609347348811 32.709301835460295
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 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 1000.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7103.785870
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 2323.134076
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2449.566415
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2252.077411
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 4 | 0 | 4
1187 | 0 | 4 | 4
1250 | 1 | 7 | 8
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1161.52 K
Uncertainty = 25.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1161.5669919438476 25.237936639315944
500 1 0 1
1000 4 0 4
1125 4 0 4
1187 0 4 4
1250 1 7 8
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1161.5669919438476 25.237936639315944
possibilities:
current fit
0 1161.5669919438476 25.237936639315944
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 -3.225087 0.125060 988.094593 27.766967 1937.938873 0.00000310 up 3.020e-08
1000/2 -3.227097 0.128473 1015.055444 27.895556 -732.135620 -0.00000003 down 1.090e-06
1000/3 -3.223639 0.128847 1018.015132 28.024524 -344.832798 0.00000075 up 3.740e-07
1000/4 -3.228209 0.130146 1028.275674 27.973070 -1512.549809 0.00000134 up 1.030e-07
1125/1 -3.193519 0.144343 1140.447700 28.754281 1097.581232 0.00000264 up 6.330e-07
1125/2 -3.193720 0.140401 1109.296257 28.801928 -974.860616 0.00000331 up 9.870e-07
1125/3 -3.194745 0.141122 1114.996646 28.854277 -517.623157 0.00000287 up 6.750e-08
1125/4 -3.179497 0.140873 1113.032062 29.399802 724.926238 0.00000177 up 3.050e-07
1187/1 -3.108148 0.148448 1172.878270 32.761230 3029.548627 0.00000429 up 7.790e-05
1187/2 -3.141283 0.152273 1203.100526 30.029536 6569.601219 0.00000887 up 9.120e-06
1187/3 -3.133666 0.147040 1161.752463 29.739014 10081.728980 0.00001202 up 1.630e-05
1187/4 -3.161668 0.150599 1189.872005 29.897700 1345.827442 0.00000454 up 8.840e-06
1250/1 -3.140350 0.149975 1184.946515 30.648475 1925.417149 0.00000516 up 5.640e-06
1250/2 -3.163944 0.151655 1198.213865 29.383513 3080.703318 0.00000455 up 2.730e-06
1250/3 -3.116145 0.159694 1261.731480 30.827480 7687.676090 0.00001081 up 6.150e-05
1250/4 -3.110262 0.153916 1216.083635 30.578880 8094.886665 0.00001439 up 7.060e-05
1250/5 -3.094737 0.155994 1232.500000 33.637255 4219.298343 0.00000486 up 1.080e-04
1250/6 -3.089846 0.155066 1225.169018 33.309499 4181.195317 0.00000420 up 9.050e-05
1250/7 -3.098088 0.155669 1229.929645 33.155763 4065.737845 0.00000398 up 9.020e-05
1250/8 -3.091094 0.156020 1232.704690 33.499790 5478.856730 0.00000471 up 8.660e-05
1375/1 -3.065660 0.170368 1346.067735 34.260463 5579.877664 0.00000381 up 1.150e-04
1375/2 -3.072089 0.167043 1319.795360 33.993303 4104.133169 0.00000373 up 1.140e-04
1375/3 -3.079394 0.169553 1339.624545 33.831832 4647.803206 0.00000271 up 1.010e-04
1375/4 -3.081457 0.174853 1381.499400 33.000481 4473.245983 0.00000646 up 6.300e-05
1500/1 -3.053365 0.186523 1473.704545 34.264102 5852.221775 0.00000508 up 1.490e-04
2000/1 -2.987722 0.254835 2013.437635 37.592778 5428.655005 0.00000227 up 1.910e-04
500/1 -3.316814 0.063635 502.778153 25.128464 -961.306312 0.00000013 up 2.530e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 4 | 0 | 4
1187 | 0 | 4 | 4
1250 | 1 | 7 | 8
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1161.62 K
Uncertainty = 25.20 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/67ac8015-d454-4c0e-903e-ba4be6118311/NaCl/Dir_lammps/cost_table.out
Collected 76 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 27
Total log files (incl. subruns) = 76
Total wall time = 2:30:15
Total seconds = 9015
Total GPU hours = 2.50
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1161.6217362148072
STD_LMP = 25.195390030178835
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.17188200
PBE_energy_eV_per_atom = -3.17390429
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.11157867
PBE_energy_eV_per_atom = -3.11602253
DH_LMP_raw_PBE = 0.06030333 eV/atom
DH_LMP_PBE = 0.04397615 eV/atom
DH_PBE = 0.04155458 eV/atom
Cp_solid_PBE = 2.34343173e-04 eV/atom/K
Cp_liquid_PBE = 1.89239262e-04 eV/atom/K
Cp_avg_PBE = 2.11791218e-04 eV/atom/K
DeltaT_PBE = 77.09 K
DH_raw_PBE = 0.05788176 eV/atom
MT_PBE = 1097.65655849 K
Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757019999999992 1.1406710000000000 3.2263060000000001 1.9757019999999992 0.0000000000000000 0.0000000000000000 3.9514019999999999 Na Cl 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.