Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.5626879999999996 6.4526120000000002 -7.9028039999999997
-9.1253720000000005 -6.4526120000000002 -4.0000000005591119E-006
-4.5626879999999996 6.4526120000000002 7.9028039999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.176 11.176 11.176 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.6528167390066126E-002 -7.3056371757575581E-002 -3.6528204367509455E-002
5.1658672331042675E-002 -5.1658681901504223E-002 5.1658646184028566E-002
-6.3268682862437170E-002 0.0000000000000000 6.3268682862437170E-002
In SUPER-cell, number of atoms: 32 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 12010.126860
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5206.093370
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -832.292412
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 24282.568700
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 19072.724500
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 13410.273120
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 9706.468350
New scale = 1.06
==============================
Iteration 5
Current scale = 1.06
Pressure = 5727.595460
New scale = 1.07
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 12860.164430
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 7861.108640
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 7186.749440
New scale = 1.1
==============================
Iteration 4
Current scale = 1.1
Pressure = 4974.130420
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 = 13006.618860
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 11079.402790
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 6943.460290
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 6323.269511
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 5928.259800
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/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 = 7608.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7606.3162760266450
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 7838.003560
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 4949.568800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7614.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7625.7465732784594
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 6021.162500
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2800.259620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7376.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7372.0772490839581
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2201.533270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2194.692442
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2182.137784
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4241.667590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 6100.870430
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 2666.922796
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 1281.286404
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1137.27 K
Uncertainty = 79.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1137.0520155294546 80.285484641150674
500 1 0 1
1000 1 0 1
1125 3 1 4
1250 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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3539.308330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5490.021530
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 151.381650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1519.136820
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1117.17 K
Uncertainty = 2689.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1117.1690440000000 2692.2075684092374
500 1 0 1
1000 3 1 4
1125 3 1 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
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: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 15147.483200
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 9127.967160
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 4854.513390
Converged!
Now running full trajectory...
Completed!
==============================
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
750, 750, 1
Adaptive temp step = 100
750
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/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
750 | 1 | 0 | 1
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1114.15 K
Uncertainty = 2677.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1114.1500344999999 2675.0750092382546
500 1 0 1
750 1 0 1
1000 3 1 4
1125 3 1 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
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: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 8564.928337
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 3241.261970
Converged!
Now running full trajectory...
Completed!
==============================
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
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1281.07 K
Uncertainty = 471.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1280.1570498061847 468.40924969112706
500 1 0 1
750 1 0 1
875 1 0 1
1000 3 1 4
1125 3 1 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4417.809100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 6220.256570
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 3795.506270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2416.852509
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
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
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1148.54 K
Uncertainty = 98.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1148.7294015500138 99.279053507316547
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 3 1 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1148.7294015500138 99.279053507316547
possibilities:
current fit
1 1148.9636880451933 99.559337926073084
possibilities:
500.00000000000000 2 0 2
1 1147.6894518308336 96.835423014677716
750.00000000000000 2 0 2
1 1146.1798158758327 91.620394570929392
750.00000000000000 2 0 2
1 1146.3047954112637 91.900920543584817
875.00000000000000 8 0 8
1 1143.0786060470991 73.963020826705957
875.00000000000000 7 1 8
1 1091.7775397430000 1370.9745886191515
1000.0000000000000 6 2 8
1 1151.2629710106178 112.66122541303734
1000.0000000000000 7 1 8
1 1154.2678382573645 70.921351059020424
1125.0000000000000 6 2 8
1 1191.3734668781628 129.58330215404936
1125.0000000000000 3 5 8
1 1079.1033482642245 49.124459978582848
1250.0000000000000 0 8 8
1 1106.8358067521410 47.057394364452648
1250.0000000000000 3 5 8
1 1183.1455936800000 2161.2223770536139
1500.0000000000000 0 2 2
1 1135.0571799195122 72.440339014912126
1500.0000000000000 0 2 2
1 1134.8849656284933 72.517747250684295
2000.0000000000000 0 2 2
1 1139.5699082477233 78.974394219472046
625.00000000000000 4 0 4
1 1143.7274161193882 86.658640473579936
812.50000000000000 4 0 4
1 1142.3885942474478 76.966835821462453
937.50000000000000 3 1 4
1 1175.0597701246845 187.65693049843148
1062.5000000000000 3 1 4
1 1158.1004887154409 98.246268030503003
1187.5000000000000 1 3 4
1 1123.0459867139652 59.412181000948678
1375.0000000000000 0 4 4
1 1117.4161699139577 51.554091712581460
1750.0000000000000 0 4 4
1 1128.1632853799372 60.560472653281259
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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: 2 MD duplicate(s) at 1500.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
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
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 = 4524.811602
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1134.81 K
Uncertainty = 71.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1134.4246240700822 72.536040917499705
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 3 1 4
1250 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 1134.4246240700822 72.536040917499705
possibilities:
current fit
1 1134.9219385830211 72.537659932925692
possibilities:
500.00000000000000 2 0 2
1 1134.9407485787967 72.084082875447848
750.00000000000000 2 0 2
1 1134.2663053292049 70.523355995871967
750.00000000000000 2 0 2
1 1134.9122198562347 71.105510063446360
875.00000000000000 8 0 8
1 1135.7808103081684 62.283474092316290
875.00000000000000 7 1 8
1 1149.6204428621731 150.44173444945878
1000.0000000000000 6 2 8
1 1132.0599505668201 76.946594518784238
1000.0000000000000 7 1 8
1 1147.1030490161527 58.600270987049612
1125.0000000000000 6 2 8
1 1166.3260232514156 77.271427610861878
1125.0000000000000 3 5 8
1 1077.9664467741079 46.745712909153141
1250.0000000000000 0 8 8
1 1106.0371772478927 45.969695201691522
1250.0000000000000 3 5 8
1 1368.1497201854945 489.50770409868090
1500.0000000000000 0 4 4
1 1125.0584879627686 58.053101007857833
1500.0000000000000 0 4 4
1 1125.1824286506658 58.102442527319376
2000.0000000000000 0 2 2
1 1131.5326266534134 66.645846588530148
625.00000000000000 4 0 4
1 1134.2484841022374 69.770247933654076
812.50000000000000 4 0 4
1 1134.2147955369464 64.419755971897942
937.50000000000000 3 1 4
1 1132.6835735856389 97.598356639759345
1062.5000000000000 3 1 4
1 1142.8675620565489 68.670358448442343
1187.5000000000000 1 3 4
1 1120.0350519893889 53.996406649861690
1375.0000000000000 0 4 4
1 1116.6137808005024 49.987845746714640
1750.0000000000000 0 4 4
1 1125.1942883286501 57.383801290721088
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 1500.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
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
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 3760.114870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 3342.157461
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1125.18 K
Uncertainty = 58.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1125.2171991903469 58.405743168023584
500 1 0 1
750 1 0 1
875 4 0 4
1000 3 1 4
1125 3 1 4
1250 0 4 4
1500 0 4 4
2000 0 1 1
current fit
1 1125.2171991903469 58.405743168023584
possibilities:
current fit
1 1125.2325028060209 58.224419648044041
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 -3.606109 0.129747 1011.669565 25.814822 -2098.000695 -0.00000538 down 3.750e-07 P1 (1)
1000/2 -3.598667 0.128253 1000.024562 26.203262 -2458.853042 -0.00000481 down 9.150e-09
1000/3 -3.526307 0.129397 1008.937404 29.127683 -3171.999560 -0.00000421 down 1.920e-05 P1 (1)
1000/4 -3.581837 0.129272 1007.968449 27.231384 -5296.527735 -0.00000783 down 1.430e-06 P1 (1)
1125/1 -3.546169 0.143906 1122.072935 27.614531 -2591.769597 -0.00000267 down 9.330e-07 P1 (1)
1125/2 -3.549123 0.145537 1134.785735 27.716738 -3244.693985 -0.00000287 down 1.050e-06 P1 (1)
1125/3 -3.570326 0.147111 1147.061060 27.173525 -3538.097655 -0.00000434 down 2.230e-07 P1 (1)
1125/4 -3.457424 0.143145 1116.133855 30.288170 2090.080936 0.00000330 up 5.970e-05 P1 (1)
1250/1 -3.443749 0.160917 1254.713890 30.680526 2812.953600 0.00000307 up 7.260e-05 P1 (1)
1250/2 -3.438291 0.158761 1237.902865 30.781226 2700.038600 0.00000427 up 6.990e-05 P1 (1)
1250/3 -3.438150 0.159883 1246.647850 31.071280 2287.126530 0.00000305 up 5.180e-05 P1 (1)
1250/4 -3.433804 0.160512 1251.554755 31.156574 1038.474351 0.00000386 up 9.250e-05 P1 (1)
1500/1 -3.395997 0.191293 1491.556385 32.476451 3747.561092 0.00000355 up 1.240e-04 P1 (1)
1500/2 -3.392477 0.190160 1482.722135 32.375928 3084.986060 0.00000425 up 8.620e-05 P1 (1)
1500/3 -3.386397 0.188341 1468.540050 32.481029 2830.546620 0.00000322 up 1.280e-04 P1 (1)
1500/4 -3.404433 0.192534 1501.240040 32.358213 3547.953382 0.00000116 up 1.280e-04 P1 (1)
2000/1 -3.309569 0.252921 1972.090780 36.278650 4632.889455 0.00000182 up 2.010e-04 P1 (1)
500/1 -3.704388 0.065066 507.333191 23.140128 1020.738491 -0.00000045 down 1.360e-07
750/1 -3.662536 0.095804 747.011069 24.005518 861.140801 -0.00000250 down 1.640e-07 P1 (1)
875/1 -3.640030 0.113409 884.278871 24.701797 981.835505 -0.00000357 down 9.760e-08 P1 (1)
875/2 -3.631751 0.112811 879.615531 25.220778 -2419.043261 -0.00000522 down 1.850e-07 P1 (1)
875/3 -3.635573 0.113054 881.513356 24.944657 -908.004370 -0.00000665 down 1.950e-07 P1 (1)
875/4 -3.622280 0.115572 901.144348 25.587974 -3425.321205 -0.00000614 down 8.760e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 3 | 1 | 4
1125 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1125.24 K
Uncertainty = 58.21 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/82d25b4f-172f-4fc0-bd12-bbfd7e666f6e/NaCl/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 67
Total wall time = 4:33:23
Total seconds = 16403
Total GPU hours = 4.56
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1125.239122132438
STD_LMP = 58.2110715617891
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.59964591
PBE_energy_eV_per_atom = -3.24063193
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.45484529
PBE_energy_eV_per_atom = -3.11760616
DH_LMP_raw_PBE = 0.14480062 eV/atom
DH_LMP_PBE = 0.10084751 eV/atom
DH_PBE = 0.07907266 eV/atom
Cp_solid_PBE = 2.39570462e-04 eV/atom/K
Cp_liquid_PBE = 1.99960590e-04 eV/atom/K
Cp_avg_PBE = 2.19765526e-04 eV/atom/K
DeltaT_PBE = 200.00 K
DH_raw_PBE = 0.12302577 eV/atom
MT_PBE = 882.27910364 K
Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757020000000001 1.1406710000000000 3.2263060000000001 1.9757020000000001 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.