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 -11.854206000000000
-6.8440320000000003 9.6789179999999995 0.0000000000000000
9.1253720000000005 6.4526120000000002 3.9999999970063982E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.854 11.854 11.176 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
2.4651628865872636E-008 -4.8704247838383716E-002 7.3056371757575567E-002
1.7431342719315945E-008 6.8878212343380832E-002 5.1658681901504223E-002
-8.4358243816582898E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 36 36 total: 72
====================================================================================================
/projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [36, 36]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 22930.373600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 15254.847800
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 9012.336680
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 3273.257350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 13728.126970
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 9257.022825
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 4637.607550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 17125.242650
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 13413.148410
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 9597.034170
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 7924.591220
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 6262.438790
New scale = 1.1
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 15157.490310
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 11852.874260
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 9855.949350
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 9307.410130
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 8692.550940
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/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 = 7579.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7607.7898651764626
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
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 11597.253004
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 7978.732370
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 4415.359810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/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 = 7334.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7318.0467313851887
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
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 7875.922030
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 5614.481160
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 3212.387300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/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
1250 | 1 | 0 | 1
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.68 K
Uncertainty = 7346.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7349.8549158621327
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
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
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4450.414130
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 = 3749.116070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4193.036710
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 4405.489520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 1381.541190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 3416.771310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1139.65 K
Uncertainty = 229.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1140.3001391883113 227.64181760499329
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
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: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 954.073830
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1125, 1125, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1217.20 K
Uncertainty = 99.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1216.7059754796658 99.638365787390484
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 2 2 4
1375 0 4 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: 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1958.927760
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 = 2064.303180
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 = 2002.326277
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/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 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1211.47 K
Uncertainty = 200.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1209.6409519049075 200.41925216439631
500 1 0 1
1000 1 0 1
1125 3 1 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4934.475000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 5666.189550
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 1723.459080
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 = 2416.880180
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1375, 1375, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1220.69 K
Uncertainty = 65.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1220.4879100437186 64.840498626339965
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1220.4879100437186 64.840498626339965
possibilities:
current fit
1 1220.4859183921978 65.029217548468054
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 -3.219016 0.126772 987.606761 27.885893 -526.823451 0.00000390 up 6.920e-07
1000/2 -3.220128 0.125871 980.592814 27.925058 -863.419444 0.00000393 up 7.140e-07
1000/3 -3.221765 0.126660 986.738035 27.812222 -27.601062 0.00000204 up 5.800e-10
1000/4 -3.220898 0.127383 992.367601 27.913098 -891.004364 0.00000220 up 3.020e-07
1125/1 -3.193833 0.142932 1113.502000 28.669843 -167.400998 0.00000234 up 4.730e-08
1125/2 -3.192691 0.143496 1117.900100 28.841141 920.495196 0.00000265 up 3.520e-06
1125/3 -3.190935 0.141564 1102.842726 28.767687 1271.067649 0.00000281 up 7.320e-07
1125/4 -3.193045 0.143321 1116.529765 28.775895 432.265392 0.00000204 up 1.540e-07
1250/1 -3.157644 0.159283 1240.887005 29.711986 1943.341453 0.00000545 up 2.190e-07
1250/2 -3.154462 0.159204 1240.271370 29.672761 2845.117360 0.00000638 up 6.270e-06
1250/3 -3.158407 0.155720 1213.127060 29.509903 2504.084732 0.00000589 up 9.140e-07
1250/4 -3.143683 0.154321 1202.231715 29.734567 5003.657550 0.00000912 up 6.420e-06
1375/1 -3.072990 0.173899 1354.746220 32.756270 5849.696610 0.00000494 up 9.620e-05
1375/2 -3.072842 0.177280 1381.090940 33.099671 5218.165340 0.00000243 up 1.270e-04
1375/3 -3.070651 0.176369 1373.990185 32.796860 6728.905713 0.00000459 up 1.100e-04
1375/4 -3.070010 0.174131 1356.559925 32.547445 5817.905716 0.00000794 up 9.450e-05
1500/1 -3.048998 0.189183 1473.821195 34.237284 6226.360820 0.00000408 up 1.130e-04
2000/1 -2.964939 0.252245 1965.097185 38.000238 5124.418649 0.00000410 up 2.100e-04
500/1 -3.313786 0.063451 494.313079 25.150014 -1174.346544 0.00000019 up 1.070e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1221.02 K
Uncertainty = 65.08 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 56
Total wall time = 8:42:53
Total seconds = 31373
Total GPU hours = 8.71
====================================
/projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [36, 36]
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/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1220.53 K
Uncertainty = 65.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1220.6696802778958 65.005325670226654
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1220.6696802778958 65.005325670226654
possibilities:
current fit
1 1220.5058232606846 65.652346439085463
possibilities:
500.00000000000000 2 0 2
1 1220.6870888561500 64.691003730625766
1000.0000000000000 8 0 8
1 1224.0432383810426 53.183049878469440
1000.0000000000000 7 1 8
1 1227.4828731001533 127.85656656768488
1125.0000000000000 6 2 8
1 1221.3760082292292 62.988011257195495
1125.0000000000000 6 2 8
1 1221.5107378837313 63.283980094471872
1250.0000000000000 4 4 8
1 1230.5953277200108 60.780413622088389
1250.0000000000000 3 5 8
1 1202.4919926228267 49.897072032378695
1375.0000000000000 0 8 8
1 1202.8941256709334 45.306503514519697
1375.0000000000000 2 6 8
1 1283.1705487191552 151.55591252754780
1500.0000000000000 0 2 2
1 1215.9804873622113 56.907867826068305
1500.0000000000000 0 2 2
1 1215.5705224915898 56.896769677307333
2000.0000000000000 0 2 2
1 1218.2720279437683 60.788887557628179
750.00000000000000 4 0 4
1 1220.6433228590063 60.985929372242076
1062.5000000000000 3 1 4
1 1216.0281577779949 79.561634048899037
1187.5000000000000 2 2 4
1 1211.2111947060466 58.244296983099765
1312.5000000000000 1 3 4
1 1216.5221101537845 54.377544512918789
1437.5000000000000 0 4 4
1 1207.1278748137158 47.305636110884898
1750.0000000000000 0 4 4
1 1214.2527209872510 52.687719933417419
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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: 2 MD duplicate(s) at 1500.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
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
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 5052.192440
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 3488.000649
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1215.52 K
Uncertainty = 56.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1215.4745556243754 56.460697907380634
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 2 2 4
1375 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 1215.4745556243754 56.460697907380634
possibilities:
current fit
1 1215.5876346675377 56.898647717287965
possibilities:
500.00000000000000 2 0 2
1 1215.6902873521840 56.900017577856566
1000.0000000000000 8 0 8
1 1220.9929622043021 49.296935825886109
1000.0000000000000 7 1 8
1 1202.9874928630491 80.961898702744293
1125.0000000000000 6 2 8
1 1214.9238963803987 53.283441660934812
1125.0000000000000 6 2 8
1 1214.9045260756147 53.245215500398942
1250.0000000000000 4 4 8
1 1226.0774996640378 52.334523805731173
1250.0000000000000 3 5 8
1 1201.2091862785815 46.809743482846265
1375.0000000000000 0 8 8
1 1202.7503304154386 44.308406381112938
1375.0000000000000 2 6 8
1 1254.1874017939492 86.904815048837065
1500.0000000000000 0 4 4
1 1211.2862323448785 50.196805876582694
1500.0000000000000 0 4 4
1 1210.8815152404279 50.308036838462783
2000.0000000000000 0 2 2
1 1214.9502251653091 54.874810644955822
750.00000000000000 4 0 4
1 1216.5504444798162 54.814659746459554
1062.5000000000000 3 1 4
1 1205.7481710185657 63.322721370322519
1187.5000000000000 2 2 4
1 1207.0658454367833 50.300267347097758
1312.5000000000000 1 3 4
1 1214.6669398132472 51.123740147063536
1437.5000000000000 0 4 4
1 1206.5057550718493 46.050432930140374
1750.0000000000000 0 4 4
1 1212.6150504584350 50.454477342743168
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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 1500.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
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
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 4000.291843
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = 1989.550981
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1211.04 K
Uncertainty = 50.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1210.8762409501030 50.159389443266974
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 2 2 4
1375 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 1210.8762409501030 50.159389443266974
possibilities:
current fit
1 1210.8402765804328 50.475066435118336
possibilities:
500.00000000000000 2 0 2
1 1211.2232029624172 50.380168812934023
1000.0000000000000 8 0 8
1 1216.5486338579494 44.978150995150081
1000.0000000000000 7 1 8
1 1188.0276093517482 61.674793762029459
1125.0000000000000 6 2 8
1 1208.8224332156017 45.639685067675025
1125.0000000000000 6 2 8
1 1208.6685450282732 45.474323789772001
1250.0000000000000 4 4 8
1 1222.1181756977492 45.539379809494797
1250.0000000000000 3 5 8
1 1200.1536618412463 43.411378068904035
1375.0000000000000 0 8 8
1 1202.0058152755528 42.874395330207498
1375.0000000000000 2 6 8
1 1241.1354924576196 64.882190291161407
1500.0000000000000 0 8 8
1 1207.5004787562466 45.460713456002892
1500.0000000000000 0 8 8
1 1207.5198246277519 45.505617539272492
2000.0000000000000 0 2 2
1 1211.0089978188043 49.781550662884939
750.00000000000000 4 0 4
1 1211.5634675796225 49.414458066550061
1062.5000000000000 3 1 4
1 1196.8365634487463 52.423474285507744
1187.5000000000000 2 2 4
1 1202.7607005134148 43.827446848891931
1312.5000000000000 1 3 4
1 1212.9710302554340 47.357392226855744
1437.5000000000000 0 4 4
1 1205.2213565071845 44.683865306201284
1750.0000000000000 0 4 4
1 1210.0114805049816 47.663338116482755
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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: 8 MD duplicate(s) at 1375.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
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, 8
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1400 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 5545.534480
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 4127.774140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1500 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 914.630234
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1600 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 821.058660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1700 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 1915.000354
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1201.89 K
Uncertainty = 42.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1201.9718571059095 43.126070585542692
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 2 2 4
1375 0 8 8
1500 0 4 4
2000 0 1 1
current fit
1 1201.9718571059095 43.126070585542692
possibilities:
current fit
1 1201.8180974374536 43.072578279784814
possibilities:
500.00000000000000 2 0 2
1 1202.0391567358306 43.139294086794443
1000.0000000000000 8 0 8
1 1207.0035356624185 39.108088542569064
1000.0000000000000 7 1 8
1 1171.2096600098121 49.132227243426115
1125.0000000000000 6 2 8
1 1197.5546066204613 37.362131190120252
1125.0000000000000 6 2 8
1 1197.7771093338283 37.384263456898260
1250.0000000000000 4 4 8
1 1215.0359805835183 38.681824704230372
1250.0000000000000 3 5 8
1 1196.2477317534792 38.761941026964337
1375.0000000000000 0 16 16
1 1195.5754840566269 38.697826510455819
1375.0000000000000 4 12 16
1 1238.3986548364512 59.290420296267790
1500.0000000000000 0 8 8
1 1201.1122304259002 41.573465551424412
1500.0000000000000 0 8 8
1 1200.8745496839640 41.743030977371660
2000.0000000000000 0 2 2
1 1202.0548287842159 42.932181354191847
750.00000000000000 4 0 4
1 1202.2839212368319 42.665966313029777
1062.5000000000000 3 1 4
1 1183.3572421645006 42.805902961388881
1187.5000000000000 2 2 4
1 1195.7694588874062 36.691210048657446
1312.5000000000000 1 3 4
1 1206.7862926140499 42.754662076049662
1437.5000000000000 0 4 4
1 1200.1171415458439 41.005478987197932
1750.0000000000000 0 4 4
1 1201.9973775087271 42.416711034062004
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4068.223760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3248.433830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3802.579700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3815.369950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1187 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1216.37 K
Uncertainty = 34.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1216.5901751104109 34.445206500394640
500 1 0 1
1000 4 0 4
1125 3 1 4
1187 3 1 4
1250 2 2 4
1375 0 8 8
1500 0 4 4
2000 0 1 1
current fit
1 1216.5901751104109 34.445206500394640
possibilities:
current fit
1 1216.5585737369556 34.537739426617414
possibilities:
500.00000000000000 2 0 2
1 1216.7025458365601 34.398320845092179
1000.0000000000000 8 0 8
1 1218.6112901685465 32.361803358779206
1000.0000000000000 7 1 8
1 1195.2361526882207 44.259873274660926
1125.0000000000000 6 2 8
1 1211.2722494910865 32.988599998717440
1125.0000000000000 7 1 8
1 1226.6062446975902 29.370613632263481
1187.0000000000000 6 2 8
1 1223.6769256763332 29.770700043254273
1187.0000000000000 5 3 8
1 1208.6616853055107 31.317541739204991
1250.0000000000000 4 4 8
1 1224.1495716324125 31.669077519355060
1250.0000000000000 3 5 8
1 1209.8737323974092 30.938904432927831
1375.0000000000000 0 16 16
1 1210.1424089394663 29.441839410635460
1375.0000000000000 4 12 16
1 1250.6942742744657 48.117126046698587
1500.0000000000000 0 8 8
1 1215.4551826523855 32.859113345245781
1500.0000000000000 0 8 8
1 1215.4837999462982 32.894173345225028
2000.0000000000000 0 2 2
1 1216.4394448693492 34.427296903901471
750.00000000000000 4 0 4
1 1216.6166551864940 34.289438056658661
1062.5000000000000 3 1 4
1 1202.5179905422983 37.941221608659447
1156.0000000000000 3 1 4
1 1216.9757751767895 30.933292251091398
1218.5000000000000 2 2 4
1 1216.7409669288195 30.668506776855775
1312.5000000000000 1 3 4
1 1219.8511201852018 34.163554364208494
1437.5000000000000 0 4 4
1 1214.1978753828450 32.112469315309895
1750.0000000000000 0 4 4
1 1216.3716930121830 33.842821440310431
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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 1187.0000000000000 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: 8 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
1187, 1187, 4
Adaptive temp step = 100
1187
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 8
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2117.375070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 987.523110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1831.759040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2222.985005
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 17
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1187 | 3 | 1 | 4
1250 | 2 | 2 | 4
1375 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1226.68 K
Uncertainty = 29.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1226.5327598405347 29.250408450354335
500 1 0 1
1000 4 0 4
1125 7 1 8
1187 3 1 4
1250 2 2 4
1375 0 8 8
1500 0 4 4
2000 0 1 1
current fit
1 1226.5327598405347 29.250408450354335
possibilities:
current fit
1 1226.5147926909806 29.257361249255354
possibilities:
500.00000000000000 2 0 2
1 1226.8030449504145 29.371678994522583
1000.0000000000000 8 0 8
1 1227.1469200859622 28.880994708280472
1000.0000000000000 7 1 8
1 1215.4091218376236 38.279714447678984
1125.0000000000000 14 2 16
1 1225.6806378134331 28.006238442133739
1125.0000000000000 14 2 16
1 1225.7717670771196 28.046705929354825
1187.0000000000000 6 2 8
1 1229.5134749819208 26.798055224048571
1187.0000000000000 5 3 8
1 1217.4404009176003 26.743046529543665
1250.0000000000000 4 4 8
1 1232.5794498959547 26.824867677894996
1250.0000000000000 3 5 8
1 1219.7096353757440 25.072169901081068
1375.0000000000000 0 16 16
1 1219.3089455476268 25.016945312063324
1375.0000000000000 4 12 16
1 1267.3839888341968 38.571194077265019
1500.0000000000000 0 8 8
1 1225.0808815272451 28.278625727421797
1500.0000000000000 0 8 8
1 1225.0015308833315 28.152651923774556
2000.0000000000000 0 2 2
1 1226.5394437105895 29.432049745546774
750.00000000000000 4 0 4
1 1226.4668832811117 29.402595480500217
1062.5000000000000 3 1 4
1 1217.1426332560029 33.430533988336343
1156.0000000000000 3 1 4
1 1224.0337984340922 27.950189985238307
1218.5000000000000 2 2 4
1 1224.6143724953163 25.864380433976756
1312.5000000000000 1 3 4
1 1230.6532421306902 28.058344476289552
1437.5000000000000 0 4 4
1 1224.1659267622267 27.498203385852481
1750.0000000000000 0 4 4
1 1226.2340563804687 29.043586516576273
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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 1187.0000000000000 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: 8 MD duplicate(s) at 1250.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
1187, 1187, 4
Adaptive temp step = 100
1187
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1250, 1250, 8
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1400 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5268.032830
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2689.395200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1500 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3195.091440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1600 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1990.191620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1700 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3054.163410
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 38 folders
Wrote phase_pred.csv
Label counts:
solid = 19
liquid = 19
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1187 | 3 | 1 | 4
1250 | 4 | 4 | 8
1375 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1232.52 K
Uncertainty = 26.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1232.4526522342396 26.747562200629972
500 1 0 1
1000 4 0 4
1125 7 1 8
1187 3 1 4
1250 4 4 8
1375 0 8 8
1500 0 4 4
2000 0 1 1
current fit
1 1232.4526522342396 26.747562200629972
possibilities:
current fit
1 1232.6621827643382 26.663348967904469
possibilities:
500.00000000000000 2 0 2
1 1232.5960645590721 26.853766905700500
1000.0000000000000 8 0 8
1 1233.1950980845950 26.117896941121071
1000.0000000000000 7 1 8
1 1221.5718694765164 35.987981620722429
1125.0000000000000 14 2 16
1 1231.8563590523597 25.693398169638112
1125.0000000000000 14 2 16
1 1231.6923190405994 25.712437626048896
1187.0000000000000 6 2 8
1 1234.3760534740511 24.601654468276003
1187.0000000000000 5 3 8
1 1224.0462195351990 25.452201885399734
1250.0000000000000 8 8 16
1 1238.2938293890547 23.057022381697603
1250.0000000000000 6 10 16
1 1221.0376598985315 21.623206000290203
1375.0000000000000 0 16 16
1 1226.2801135141769 22.719344190718257
1375.0000000000000 4 12 16
1 1264.8643015700770 36.158684262426604
1500.0000000000000 0 8 8
1 1231.2564365388891 25.548894548879314
1500.0000000000000 0 8 8
1 1231.3041323469176 25.614985394858468
2000.0000000000000 0 2 2
1 1232.3881368737982 26.548884365104058
750.00000000000000 4 0 4
1 1232.4454397976217 26.767571983650704
1062.5000000000000 3 1 4
1 1223.7674517053758 31.512863223008349
1156.0000000000000 3 1 4
1 1229.9629784676472 26.061828500452076
1218.5000000000000 2 2 4
1 1229.7742247643027 24.388394173970838
1312.5000000000000 1 3 4
1 1234.4794431051346 25.681252865291324
1437.5000000000000 0 4 4
1 1230.1495815074929 25.181463034283276
1750.0000000000000 0 4 4
1 1232.1904637835230 26.369529448651789
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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 1187.0000000000000 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: 16 MD duplicate(s) at 1250.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
1187, 1187, 4
Adaptive temp step = 100
1187
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1250, 1250, 16
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1800 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1186.515593
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1900 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1267.044607
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2000 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2710.461030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2281.192400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3557.528374
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4054.831690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2400 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1732.550100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 2500 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1088.003492
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 46 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 24
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1187 | 3 | 1 | 4
1250 | 7 | 9 | 16
1375 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1229.35 K
Uncertainty = 22.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1229.3457204709789 22.344604295864393
500 1 0 1
1000 4 0 4
1125 7 1 8
1187 3 1 4
1250 7 9 16
1375 0 8 8
1500 0 4 4
2000 0 1 1
current fit
1 1229.3457204709789 22.344604295864393
possibilities:
current fit
1 1229.3336382143432 22.380527338140258
possibilities:
500.00000000000000 2 0 2
1 1229.4945417113263 22.240508650093464
1000.0000000000000 8 0 8
1 1230.0053528367844 21.735913328634421
1000.0000000000000 7 1 8
1 1217.6924479663155 31.178904405847710
1125.0000000000000 14 2 16
1 1228.9153095745517 21.313320554875659
1125.0000000000000 14 2 16
1 1229.0145393724399 21.369760426838177
1187.0000000000000 6 2 8
1 1231.1437395371388 20.733833478666963
1187.0000000000000 5 3 8
1 1223.1195941558019 22.047744686373971
1375.0000000000000 0 16 16
1 1226.1644439394158 19.598732782026051
1375.0000000000000 3 13 16
1 1242.6109483793973 28.952759266858632
1500.0000000000000 0 8 8
1 1228.8394806442418 21.592931443624401
1500.0000000000000 0 8 8
1 1228.9955071657721 21.475622125904714
2000.0000000000000 0 2 2
1 1229.4758982956325 22.379083975592099
750.00000000000000 4 0 4
1 1229.4805359930047 22.359064535962300
1062.5000000000000 3 1 4
1 1220.9440180770109 26.948186644536470
1156.0000000000000 3 1 4
1 1227.5243793253544 21.891251954767974
1218.5000000000000 2 2 4
1 1227.6834840174308 20.890644460132862
1312.5000000000000 0 4 4
1 1224.7569204750089 20.109416191010769
1437.5000000000000 0 4 4
1 1228.2748611082009 21.140345629157540
1750.0000000000000 0 4 4
1 1229.3676851298696 22.154981178290626
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
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 1187.0000000000000 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 1312.5000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1187, 1187, 4
Adaptive temp step = 100
1187
1187, 1187, 4
Adaptive temp step = 100
1187
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1312, 1312, 4
Adaptive temp step = 100
1312
Start running job (temp, id) 1312 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2517.500940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2933.309840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2525.213510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2517.357910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 50 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 28
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1187 | 3 | 1 | 4
1250 | 7 | 9 | 16
1312 | 0 | 4 | 4
1375 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.78 K
Uncertainty = 19.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1224.8919233303129 19.837994344351575
500 1 0 1
1000 4 0 4
1125 7 1 8
1187 3 1 4
1250 7 9 16
1312 0 4 4
1375 0 8 8
1500 0 4 4
2000 0 1 1
current fit
1 1224.8919233303129 19.837994344351575
possibilities:
current fit
1 1224.8032836718937 19.964127667259330
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 -3.219016 0.126772 987.606761 27.885893 -526.823451 0.00000390 up 6.920e-07
1000/2 -3.220128 0.125871 980.592814 27.925058 -863.419444 0.00000393 up 7.140e-07
1000/3 -3.221765 0.126660 986.738035 27.812222 -27.601062 0.00000204 up 5.800e-10
1000/4 -3.220898 0.127383 992.367601 27.913098 -891.004364 0.00000220 up 3.020e-07
1125/1 -3.193833 0.142932 1113.502000 28.669843 -167.400998 0.00000234 up 4.730e-08
1125/2 -3.192691 0.143496 1117.900100 28.841141 920.495196 0.00000265 up 3.520e-06
1125/3 -3.190935 0.141564 1102.842726 28.767687 1271.067649 0.00000281 up 7.320e-07
1125/4 -3.193045 0.143321 1116.529765 28.775895 432.265392 0.00000204 up 1.540e-07
1125/5 -3.189203 0.145098 1130.378945 28.929083 557.726983 0.00000228 up 5.380e-07
1125/6 -3.179086 0.141851 1105.084305 28.809194 2831.093948 0.00000554 up 1.310e-06
1125/7 -3.188844 0.143290 1116.292205 28.718499 1109.725833 0.00000332 up 1.000e-06
1125/8 -3.193556 0.142388 1109.264465 28.710946 620.682463 0.00000168 up 6.410e-09
1187/1 -3.179079 0.151997 1184.124730 29.275647 320.629437 0.00000298 up 3.400e-07
1187/2 -3.155528 0.148451 1156.499270 29.279427 5494.302975 0.00000780 up 6.630e-06
1187/3 -3.171608 0.153743 1197.727225 29.437543 1047.701119 0.00000458 up 2.070e-06
1187/4 -3.178584 0.152110 1185.001340 29.207268 669.859587 0.00000378 up 1.800e-07
1250/1 -3.157644 0.159283 1240.887005 29.711986 1943.341453 0.00000545 up 2.190e-07
1250/10 -3.131511 0.160443 1249.922150 30.504071 3983.498907 0.00000714 up 5.690e-06
1250/11 -3.148670 0.157889 1230.023855 30.096198 3503.245578 0.00000400 up 1.020e-05
1250/12 -3.154724 0.158430 1234.242105 29.839595 1724.972152 0.00000372 up 1.430e-06
1250/13 -3.132861 0.158876 1237.712290 30.122505 5264.494170 0.00000781 up 5.050e-07
1250/14 -3.122828 0.156367 1218.165185 30.579403 5680.406825 0.00000699 up 9.970e-06
1250/15 -3.150520 0.160599 1251.135965 29.896094 3532.900742 0.00000520 up 4.180e-06
1250/16 -3.155449 0.159265 1240.745825 29.964452 1758.591821 0.00000418 up 1.030e-06
1250/2 -3.154462 0.159204 1240.271370 29.672761 2845.117360 0.00000638 up 6.270e-06
1250/3 -3.158407 0.155720 1213.127060 29.509903 2504.084732 0.00000589 up 9.140e-07
1250/4 -3.143683 0.154321 1202.231715 29.734567 5003.657550 0.00000912 up 6.420e-06
1250/5 -3.120303 0.156805 1221.576160 30.289562 7208.104345 0.00001128 up 1.870e-05
1250/6 -3.156456 0.161349 1256.976445 29.905739 1255.652496 0.00000324 up 7.600e-07
1250/7 -3.149413 0.158365 1233.734810 29.956951 3889.848328 0.00000539 up 5.290e-07
1250/8 -3.111628 0.155975 1215.113615 30.463444 7769.268365 0.00001267 up 5.330e-05
1250/9 -3.131598 0.158472 1234.564945 30.000136 5673.275390 0.00000944 up 1.360e-05
1312/1 -3.091106 0.168923 1315.987600 31.489893 7147.568455 0.00001101 up 7.340e-05
1312/2 -3.086724 0.166676 1298.475690 31.748994 6767.344240 0.00000981 up 1.060e-04
1312/3 -3.111483 0.165388 1288.441780 30.768662 5921.023665 0.00000891 up 2.220e-05
1312/4 -3.108126 0.163886 1276.742875 30.290770 8426.949600 0.00001293 up 3.430e-05
1375/1 -3.072990 0.173899 1354.746220 32.756270 5849.696610 0.00000494 up 9.620e-05
1375/2 -3.072842 0.177280 1381.090940 33.099671 5218.165340 0.00000243 up 1.270e-04
1375/3 -3.070651 0.176369 1373.990185 32.796860 6728.905713 0.00000459 up 1.100e-04
1375/4 -3.070010 0.174131 1356.559925 32.547445 5817.905716 0.00000794 up 9.450e-05
1375/5 -3.069782 0.176892 1378.066375 34.056500 4645.459464 0.00000072 up 1.770e-04
1375/6 -3.070248 0.175252 1365.289065 33.133779 5198.387895 0.00000283 up 1.210e-04
1375/7 -3.069948 0.175903 1370.359685 32.706036 6796.645690 0.00000876 up 1.290e-04
1375/8 -3.068121 0.174524 1359.621840 33.581489 5141.975807 0.00000331 up 1.070e-04
1500/1 -3.048998 0.189183 1473.821195 34.237284 6226.360820 0.00000408 up 1.130e-04
1500/2 -3.050525 0.191262 1490.014290 34.828005 3888.446225 0.00000191 up 1.350e-04
1500/3 -3.044542 0.187669 1462.025940 34.628520 5897.238820 0.00000454 up 7.890e-05
1500/4 -3.044295 0.191668 1493.180965 34.489565 5433.274605 0.00000441 up 1.450e-04
2000/1 -2.964939 0.252245 1965.097185 38.000238 5124.418649 0.00000410 up 2.100e-04
500/1 -3.313786 0.063451 494.313079 25.150014 -1174.346544 0.00000019 up 1.070e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/summary.out
Collected 50 folders
Wrote phase_pred.csv
Label counts:
solid = 22
liquid = 28
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 7 | 1 | 8
1187 | 3 | 1 | 4
1250 | 7 | 9 | 16
1312 | 0 | 4 | 4
1375 | 0 | 8 | 8
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.77 K
Uncertainty = 19.91 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/10b2e2c8-8919-4de5-a6d5-74a908681d1a/NaCl/Dir_lammps/cost_table.out
Collected 121 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 50
Total log files (incl. subruns) = 121
Total wall time = 16:35:18
Total seconds = 59718
Total GPU hours = 16.59
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1224.771673519576
STD_LMP = 19.914172752205605
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.14396121
PBE_energy_eV_per_atom = -3.14670930
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.12420979
PBE_energy_eV_per_atom = -3.12762300
DH_LMP_raw_PBE = 0.01975142 eV/atom
DH_LMP_PBE = 0.01975142 eV/atom
DH_PBE = 0.01908631 eV/atom
Cp_solid_PBE = 2.24438205e-04 eV/atom/K
Cp_liquid_PBE = 2.53237862e-04 eV/atom/K
Cp_avg_PBE = 2.38838034e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.01908631 eV/atom
MT_PBE = 1183.52863592 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.