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:
6.8653348200000011 2.3782224400000000 8.6526284400000009
-2.7461339100000011 -9.5128897600000002 4.3263142200000004
8.2384018000000001 -4.7564448800000001 -4.3263142200000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.299 10.805 10.450 88.017 86.206 91.898
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
4.8553106560732570E-002 -2.4276553280366285E-002 7.2829659841098862E-002
1.8688094073828508E-002 -7.9424399430976553E-002 -4.2048211283319537E-002
7.1911353473329331E-002 4.1092201984759616E-002 -4.6228727232854566E-002
In SUPER-cell, number of atoms: 90 total: 90
POSCAR_STRCT atoms = 90
Accepted radius = 11 with 90 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps
['Os']
elements: ['Os']
counts: [90]
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 = -37404.386900
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 2457.767357
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 21280.273280
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -69657.530100
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = -26783.083100
New scale = 0.9949999999999999
==============================
Iteration 4
Current scale = 0.9949999999999999
Pressure = 21280.274520
Step reduced to 0.0025
New scale = 0.9974999999999998
==============================
Iteration 5
Current scale = 0.9974999999999998
Pressure = -3309.553304
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999998
==============================
Iteration 1
Current scale = 0.9974999999999998
Pressure = 22670.060819
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -67757.183600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -23753.787530
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 22670.060933
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = -922.701544
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 60088.942400
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -28881.889900
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = 15710.596180
Step reduced to 0.0025
New scale = 1.0074999999999998
==============================
Iteration 4
Current scale = 1.0074999999999998
Pressure = -6469.976665
Step reduced to 0.00125
New scale = 1.0062499999999999
==============================
Iteration 5
Current scale = 1.0062499999999999
Pressure = 4303.469543
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6612.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6613.9827349913385
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0062499999999999
==============================
Iteration 1
Current scale = 1.0062499999999999
Pressure = 108944.064100
New scale = 1.0162499999999999
==============================
Iteration 2
Current scale = 1.0162499999999999
Pressure = 32788.309900
New scale = 1.0262499999999999
==============================
Iteration 3
Current scale = 1.0262499999999999
Pressure = -27983.439470
Step reduced to 0.005
New scale = 1.02125
==============================
Iteration 4
Current scale = 1.02125
Pressure = 1424.297419
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9729.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9720.5772918118091
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 42276.351600
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = -21056.380560
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = 13223.840610
Step reduced to 0.0025
New scale = 1.02875
==============================
Iteration 4
Current scale = 1.02875
Pressure = -5201.654770
Step reduced to 0.00125
New scale = 1.0275
==============================
Iteration 5
Current scale = 1.0275
Pressure = 36.230700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14298.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14296.538349203218
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 2790.730358
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13791.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13798.800335589687
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -9481.567200
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 22915.360910
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 1132.737570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 21246.273230
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -35592.572900
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -8392.803520
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 23035.842880
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = 7562.789310
New scale = 1.0300000000000002
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 5967.824703
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -57044.749900
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -20984.503620
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 6529.069740
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -9230.512780
Step reduced to 0.00125
New scale = 1.0312500000000004
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -1497.978725
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 13980.820100
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -40106.796820
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -11561.995190
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = 10945.875900
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 5
Current scale = 1.0300000000000002
Pressure = 2104.335550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 13184.620470
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -39153.186930
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -11211.844600
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 15969.377370
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = 817.545030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3195.61 K
Uncertainty = 3291.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3195.6052413790003 3331.9814763608520
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 2 2 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = -4273.956740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.02125
==============================
Iteration 1
Current scale = 1.02125
Pressure = 18421.872187
New scale = 1.03125
==============================
Iteration 2
Current scale = 1.03125
Pressure = -44783.695921
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -17254.867370
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = 19036.915210
Step reduced to 0.0025
New scale = 1.0237500000000002
==============================
Iteration 5
Current scale = 1.0237500000000002
Pressure = -1359.762650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = -15227.810630
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 2
Current scale = 1.0187500000000003
Pressure = 23305.945660
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = 2231.240960
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3209.51 K
Uncertainty = 150.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3208.7052807074465 149.08671650693381
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
current fit
1 3208.7052807074465 149.08671650693381
possibilities:
current fit
0 3208.7052807074465 149.08671650693381
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = -110.488570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = -12666.325240
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 2
Current scale = 1.0262500000000006
Pressure = 21102.405562
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = 5062.726383
New scale = 1.0312500000000004
==============================
Iteration 4
Current scale = 1.0312500000000004
Pressure = -12796.995870
Step reduced to 0.00125
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = -7257.886920
New scale = 1.0287500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 4742.080170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 11407.468500
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = -42362.757500
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = -18305.774490
New scale = 1.0287500000000007
==============================
Iteration 4
Current scale = 1.0287500000000007
Pressure = 11301.925690
Step reduced to 0.0025
New scale = 1.0312500000000007
==============================
Iteration 5
Current scale = 1.0312500000000007
Pressure = -2998.716430
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = -11676.211479
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 2
Current scale = 1.0262500000000006
Pressure = 23053.137400
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = 3721.786253
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 3162.797295
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 3661.022240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -13453.078880
Step reduced to 0.005
New scale = 1.0237500000000006
==============================
Iteration 2
Current scale = 1.0237500000000006
Pressure = 31392.932800
Step reduced to 0.0025
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = 10999.031360
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 711.594879
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 4 | 4 | 8
3400 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3196.95 K
Uncertainty = 121.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3197.1986624068982 122.59506241074547
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 4 4 8
3400 1 3 4
3600 0 4 4
current fit
1 3197.1986624068982 122.59506241074547
possibilities:
current fit
1 3197.2373498878801 121.67700740242998
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 -11.089221 0.128124 996.744599 14.581736 2288.732621 -0.00000050 down 1.700e-08
1500/1 -11.022413 0.194928 1516.455665 14.716154 -946.080728 -0.00000044 down 4.500e-09
2000/1 -10.942907 0.257704 2004.820085 14.925189 -18264.128085 0.00000162 up 1.130e-08
2800/1 -10.844743 0.358390 2788.111565 14.815837 58884.585750 -0.00001964 down 1.250e-07
2800/2 -10.838168 0.359058 2793.313315 14.880908 47387.376150 -0.00002559 down 1.080e-07
2800/3 -10.835673 0.360179 2802.030085 14.899882 43996.051150 -0.00004480 down 1.420e-07
2800/4 -10.834608 0.357936 2784.582860 15.005282 18160.106686 -0.00000747 down 2.240e-08
3200/1 -10.778383 0.415195 3230.032905 14.951477 59209.275200 -0.00003489 down 8.920e-08
3200/2 -10.753641 0.416372 3239.188585 15.097927 31884.446305 -0.00004307 down 9.190e-08
3200/3 -10.164376 0.405243 3152.609080 16.812271 -49.159101 0.00002518 up 4.220e-05
3200/4 -10.254301 0.407545 3170.519900 16.370136 17500.764842 0.00002008 up 1.960e-05
3200/5 -10.779807 0.422926 3290.178835 14.968606 53986.777250 -0.00005353 down 5.310e-08
3200/6 -10.775711 0.414606 3225.450840 14.968315 56649.505400 -0.00004651 down 6.430e-08
3200/7 -10.540565 0.423469 3294.402005 15.904418 -44394.855700 -0.00003626 down 5.660e-06
3200/8 -10.539563 0.429397 3340.521190 15.938164 -50673.170065 -0.00002632 down 6.780e-06
3400/1 -10.717373 0.442012 3438.654370 15.151142 39059.447500 -0.00005288 down 6.640e-08
3400/2 -10.224417 0.433116 3369.451030 16.371577 32257.574870 0.00003072 up 1.930e-05
3400/3 -10.365244 0.436355 3394.647180 16.104705 8451.244351 0.00000128 up 9.070e-06
3400/4 -10.146231 0.435001 3384.116190 16.890186 -6781.852625 0.00003115 up 4.480e-05
3600/1 -10.033537 0.461782 3592.457020 17.441457 -28072.262175 0.00003384 up 7.100e-05
3600/2 -10.132832 0.457481 3559.002085 16.816082 13333.184525 0.00004549 up 4.900e-05
3600/3 -10.073066 0.462144 3595.276325 17.231950 -15146.565960 0.00003034 up 6.160e-05
3600/4 -10.050282 0.463241 3603.812910 17.380758 -27255.764670 0.00002208 up 6.200e-05
500/1 -11.154265 0.063247 492.029807 14.482047 -962.359923 0.00000010 up 1.670e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 4 | 4 | 8
3400 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3196.78 K
Uncertainty = 121.55 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/0192e4a1-70a7-4436-bc8b-b2862cbbc5ed/Os2/Dir_lammps/cost_table.out
Collected 105 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 105
Total wall time = 16:49:32
Total seconds = 60572
Total GPU hours = 16.83
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3196.7755152356835
STD_LMP = 121.552958052083
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.78942069
PBE_energy_eV_per_atom = -10.87002713
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.40174306
PBE_energy_eV_per_atom = -10.50709968
DH_LMP_raw_PBE = 0.38767764 eV/atom
DH_LMP_PBE = 0.38767764 eV/atom
DH_PBE = 0.36292745 eV/atom
Cp_solid_PBE = 1.39913872e-04 eV/atom/K
Cp_liquid_PBE = 8.59674306e-04 eV/atom/K
Cp_avg_PBE = 2.09870808e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.36292745 eV/atom
MT_PBE = 2992.68635734 K
Os2 1.0 2.7461339300000001 -0.0000000000000000 0.0000000000000000 -1.3730669700000000 2.3782224400000000 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.3263142200000004 Os 2 direct 0.3333330000000000 0.6666670000000000 0.2500000000000000 Os 0.6666670000000000 0.3333330000000000 0.7500000000000000 Os
No output files have been received yet.