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)
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Generating solid with radius = 7
*** Generate a supercell from the current unitcell ***
The supercell is:
-3.4220150000000000 0.0000000000000000 5.9271020000000005
2.2813420000000000 6.4526120000000002 1.9999999985031991E-006
-5.7033589999999998 3.2263060000000001 -1.9757019999999992
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
6.844 6.844 6.844 80.406 80.406 99.594
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.1746540407121252E-002 6.2619736655795274E-002 -0.12523947331159055
1.4759580578717348E-002 0.13283657725447132 4.4278846324208358E-002
0.14461413225699929 3.6153533064249822E-002 -7.2307066128499645E-002
In SUPER-cell, number of atoms: 7 7 total: 14
POSCAR_STRCT atoms = 14
Too few atoms: 14 < 50. Increasing radius from 7 to 8
Generating solid with radius = 8
*** 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
POSCAR_STRCT atoms = 24
Too few atoms: 24 < 50. Increasing radius from 8 to 9
Generating solid with radius = 9
*** Generate a supercell from the current unitcell ***
The supercell is:
-3.4220129999999997 -9.6789179999999995 1.9756980000000022
2.2813439999999998 -3.2263060000000001 -7.9028039999999997
9.1253740000000008 -3.2263060000000001 3.9514039999999984
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.454 8.836 10.454 90.000 85.904 85.152
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.9848936772758199E-002 3.3207471962260690E-002 8.6339338356013887E-002
-8.4532376851759614E-002 -3.2873668803241288E-002 -2.3481201474630925E-002
2.3006793768158985E-002 -0.10353057195671539 3.4510190652238468E-002
In SUPER-cell, number of atoms: 22 22 total: 44
POSCAR_STRCT atoms = 44
Too few atoms: 44 < 50. Increasing radius from 9 to 10
Generating solid with radius = 10
*** Generate a supercell from the current unitcell ***
The supercell is:
1.1406710000000000 3.2263060000000001 9.8785059999999980
-10.266045000000000 0.0000000000000000 1.9756980000000022
2.0000000002795559E-006 -9.6789179999999995 3.9514000000000014
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.454 10.454 10.454 85.904 85.904 85.904
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
1.6859137113518236E-002 -9.5535258219709859E-002 5.6197123711727451E-003
3.5763677785733618E-002 3.9737218482205332E-003 -9.1396107682472458E-002
8.7602791655682244E-002 9.7336435172980292E-003 2.9200930551894086E-002
In SUPER-cell, number of atoms: 26 26 total: 52
POSCAR_STRCT atoms = 52
Accepted radius = 10 with 52 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [26, 26]
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 = 22157.849000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14890.474700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8753.287940
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2654.810540
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 = 14876.451690
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 9858.066300
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 5031.354760
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 1836.841630
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 13095.151100
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 11972.867020
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 8199.384740
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 6962.842380
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 4536.852970
Converged!
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 = 12760.346710
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 12001.041500
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 8944.823970
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 7018.598780
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 6153.193010
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 7620.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7588.2169572691910
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 6109.728800
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3446.533740
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 7347.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7336.0994961413353
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5671.986360
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2414.266610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 7327.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7354.1833104834168
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
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3103.220810
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 = 3350.908150
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 = 3464.367440
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 5251.097510
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 3082.987338
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 = 4003.530950
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 = 3094.477230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 1141.70 K
Uncertainty = 226.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1139.9517079271736 228.24731010840100
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
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 309.295360
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/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 = 1216.85 K
Uncertainty = 99.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1216.2060535062137 100.52101147471254
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
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3307.890380
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 = 2500.783937
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 = 2387.778422
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.44 K
Uncertainty = 35.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.4258036624030 35.136799101226757
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1249.4258036624030 35.136799101226757
possibilities:
current fit
0 1249.4258036624030 35.136799101226757
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 -3.219921 0.126227 986.018212 27.827120 382.783554 0.00000290 up 4.060e-07
1125/1 -3.192319 0.142557 1113.580090 28.676745 1130.797233 0.00000373 up 1.860e-07
1125/2 -3.188510 0.143329 1119.603125 28.735307 1450.743886 0.00000378 up 6.300e-07
1125/3 -3.191516 0.141461 1105.018443 28.733049 769.957024 0.00000293 up 8.230e-07
1125/4 -3.187432 0.140884 1100.509515 28.762487 839.304640 0.00000395 up 4.900e-07
1250/1 -3.162674 0.157843 1232.983460 29.536985 1546.611790 0.00000542 up 1.370e-06
1250/2 -3.145756 0.159694 1247.439520 29.911372 4278.273678 0.00000907 up 1.570e-06
1250/3 -3.148626 0.157048 1226.773190 29.612332 5218.238645 0.00000783 up 1.370e-05
1250/4 -3.154054 0.157852 1233.054260 29.552107 4055.565237 0.00000658 up 3.140e-06
1375/1 -3.083737 0.175703 1372.497880 32.379745 5508.658240 0.00000575 up 7.860e-05
1375/2 -3.078276 0.174386 1362.206070 32.522758 6723.077335 0.00000488 up 7.800e-05
1375/3 -3.073426 0.172340 1346.224305 33.376773 5007.651044 0.00000362 up 1.010e-04
1375/4 -3.074302 0.171733 1341.484610 32.945047 6295.051585 0.00000573 up 1.550e-04
1500/1 -3.054367 0.192780 1505.894330 33.925193 6079.746965 0.00000448 up 1.750e-04
2000/1 -2.977470 0.254570 1988.562340 37.867133 5574.015050 0.00000319 up 2.020e-04
500/1 -3.315829 0.064410 503.135379 25.095482 -912.842552 -0.00000012 down 1.430e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.41 K
Uncertainty = 34.87 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 49
Total wall time = 3:13:42
Total seconds = 11622
Total GPU hours = 3.23
====================================
/projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [26, 26]
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/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1249.79 K
Uncertainty = 34.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.5812547761909 34.839722713750497
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1249.5812547761909 34.839722713750497
possibilities:
current fit
0 1249.5812547761909 34.839722713750497
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 1312.5000000000000 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
1312, 1312, 4
Adaptive temp step = 100
1312
Start running job (temp, id) 1312 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3832.976150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5516.819260
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 3594.085800
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 = 4023.188060
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 = 3387.746250
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4809.077400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1500 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4216.539180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1600 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4883.993090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1700 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4374.079040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 6 | 8
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1222.78 K
Uncertainty = 26.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1222.6231384252944 26.831117990365296
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 6 8
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1222.6231384252944 26.831117990365296
possibilities:
current fit
0 1222.6231384252944 26.831117990365296
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 -3.219921 0.126227 986.018212 27.827120 382.783554 0.00000290 up 4.060e-07
1125/1 -3.192319 0.142557 1113.580090 28.676745 1130.797233 0.00000373 up 1.860e-07
1125/2 -3.188510 0.143329 1119.603125 28.735307 1450.743886 0.00000378 up 6.300e-07
1125/3 -3.191516 0.141461 1105.018443 28.733049 769.957024 0.00000293 up 8.230e-07
1125/4 -3.187432 0.140884 1100.509515 28.762487 839.304640 0.00000395 up 4.900e-07
1250/1 -3.162674 0.157843 1232.983460 29.536985 1546.611790 0.00000542 up 1.370e-06
1250/2 -3.145756 0.159694 1247.439520 29.911372 4278.273678 0.00000907 up 1.570e-06
1250/3 -3.148626 0.157048 1226.773190 29.612332 5218.238645 0.00000783 up 1.370e-05
1250/4 -3.154054 0.157852 1233.054260 29.552107 4055.565237 0.00000658 up 3.140e-06
1250/5 -3.136495 0.153467 1198.799870 29.632486 6820.711230 0.00000982 up 1.160e-05
1250/6 -3.106541 0.158175 1235.578720 30.280634 8138.073070 0.00001575 up 6.800e-05
1250/7 -3.146418 0.157447 1229.886550 29.712971 4531.011586 0.00000803 up 6.020e-06
1250/8 -3.130219 0.158166 1235.506095 30.084760 5383.167230 0.00000927 up 2.320e-05
1312/1 -3.142757 0.167076 1305.108105 29.874678 5125.494508 0.00000746 up 3.600e-06
1312/2 -3.095774 0.167769 1310.521065 31.505237 6693.015425 0.00001086 up 8.290e-05
1312/3 -3.096091 0.166439 1300.128350 31.568567 6144.778060 0.00000999 up 9.580e-05
1312/4 -3.105326 0.165424 1292.200915 31.051987 7731.894545 0.00001105 up 4.820e-05
1375/1 -3.083737 0.175703 1372.497880 32.379745 5508.658240 0.00000575 up 7.860e-05
1375/2 -3.078276 0.174386 1362.206070 32.522758 6723.077335 0.00000488 up 7.800e-05
1375/3 -3.073426 0.172340 1346.224305 33.376773 5007.651044 0.00000362 up 1.010e-04
1375/4 -3.074302 0.171733 1341.484610 32.945047 6295.051585 0.00000573 up 1.550e-04
1500/1 -3.054367 0.192780 1505.894330 33.925193 6079.746965 0.00000448 up 1.750e-04
2000/1 -2.977470 0.254570 1988.562340 37.867133 5574.015050 0.00000319 up 2.020e-04
500/1 -3.315829 0.064410 503.135379 25.095482 -912.842552 -0.00000012 down 1.430e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 16
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 2 | 6 | 8
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1222.66 K
Uncertainty = 26.93 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d80f9277-4505-426c-9a11-47195d17fb2c/NaCl/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 66
Total wall time = 4:40:23
Total seconds = 16823
Total GPU hours = 4.67
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1222.6567984246176
STD_LMP = 26.930260006396786
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.16543455
PBE_energy_eV_per_atom = -3.16815833
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.11515907
PBE_energy_eV_per_atom = -3.11902312
DH_LMP_raw_PBE = 0.05027548 eV/atom
DH_LMP_PBE = 0.02835722 eV/atom
DH_PBE = 0.02721694 eV/atom
Cp_solid_PBE = 2.39024882e-04 eV/atom/K
Cp_liquid_PBE = 1.66368428e-04 eV/atom/K
Cp_avg_PBE = 2.02696655e-04 eV/atom/K
DeltaT_PBE = 108.13 K
DH_raw_PBE = 0.04913520 eV/atom
MT_PBE = 1173.49219971 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.