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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 20 12 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 20 12 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [20, 12, 32]
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 = -9066.904600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19184.293400
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4986.401924
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 29071.087200
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -27432.044600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 931.283250
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 24687.972720
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -30789.076760
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -3770.911532
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 17027.159230
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -35304.803600
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -10205.425300
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 17027.839780
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 3252.277183
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/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 = 6629.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.8085523286809
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 35312.565300
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 426.168150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/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 = 9726.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9735.4771738085619
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 44796.713000
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -414.826264
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12789.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12750.988619357988
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 52696.644610
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 20793.693600
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -12628.963426
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -2593.181490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
3600 | 1 | 0 | 1
4400 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4570.87 K
Uncertainty = 15685.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4570.8739907999998 15712.981372070459
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 5200.0 K
5200, 5200, 1
Adaptive temp step = 100
5200
Start running job (temp, id) 5200 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 99563.989200
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 79973.424300
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = 56657.982500
New scale = 1.0750000000000004
==============================
Iteration 4
Current scale = 1.0750000000000004
Pressure = 7961.955230
New scale = 1.0850000000000004
==============================
Iteration 5
Current scale = 1.0850000000000004
Pressure = 15636.705730
New scale = 1.0950000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4400 | 1 | 0 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4558.44 K
Uncertainty = 20814.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4558.4358247529999 20864.633818868926
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4800.0000000000000 K
4800, 4800, 1
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 38047.832900
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -24333.492490
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -17272.831786
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 15390.847500
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = 7714.400670
New scale = 1.0500000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 2
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 | 1 | 0 | 1
4400 | 1 | 0 | 1
4800 | 0 | 1 | 1
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4567.15 K
Uncertainty = 20703.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4567.1547643079994 20720.674941737216
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 1 0 1
4800 0 1 1
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -1880.491276
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 8229.704998
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -7353.189620
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = 3659.447285
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -2401.732180
Converged!
Now running full trajectory...
Completed!
==============================
4800, 4800, 4
Adaptive temp step = 100
4800
Start running job (temp, id) 4800 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 6995.540970
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = 3315.685253
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -652.388462
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4800 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 47705.356800
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = -16788.902180
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = -8370.102309
New scale = 1.0600000000000007
==============================
Iteration 4
Current scale = 1.0600000000000007
Pressure = 10505.435079
Step reduced to 0.0025
New scale = 1.0625000000000007
==============================
Iteration 5
Current scale = 1.0625000000000007
Pressure = 25863.500080
New scale = 1.0650000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
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 | 1 | 0 | 1
4400 | 4 | 0 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4597.63 K
Uncertainty = 104.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4597.6600372723497 104.52460572734813
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 4 0 4
4800 0 4 4
5200 0 1 1
current fit
1 4597.6600372723497 104.52460572734813
possibilities:
current fit
0 4597.6600372723497 104.52460572734813
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 -9.772455 0.126932 989.720147 13.175738 -2232.933755 0.00000061 up 1.900e-09
1500/1 -9.704237 0.192024 1497.258970 13.344457 -3774.943399 -0.00000047 down 2.320e-08
2000/1 -9.633049 0.256057 1996.538940 13.495836 3071.842359 -0.00000053 down 1.880e-08
2800/1 -9.505549 0.355813 2774.363105 13.811057 -100.578689 0.00000004 up 7.010e-09
3600/1 -9.349513 0.459335 3581.553975 14.153143 8876.459367 0.00000300 up 1.130e-07
4400/1 -9.100913 0.571682 4457.549730 15.054965 -7445.762050 -0.00000358 down 1.090e-07
4400/2 -9.043039 0.580473 4526.093205 15.239849 -3947.519184 0.00000472 up 8.220e-08
4400/3 -9.115964 0.549117 4281.604270 14.849936 5334.045715 -0.00000340 down 1.770e-07
4400/4 -9.012120 0.569384 4439.634545 15.160504 14098.004200 0.00000799 up 2.820e-07
4800/1 -8.387453 0.598660 4667.900810 16.730910 40522.158165 0.00006657 up 1.310e-04
4800/2 -8.366329 0.609393 4751.587820 17.253993 24592.551325 0.00002247 up 1.520e-04
4800/3 -8.412565 0.606753 4731.006620 16.910679 39894.718650 0.00003095 up 1.240e-04
4800/4 -8.382502 0.611754 4769.999920 17.361229 26697.591825 0.00001747 up 1.490e-04
500/1 -9.841531 0.065088 507.509913 13.010655 -1129.166152 -0.00000008 down 1.830e-09
5200/1 -8.267678 0.666093 5193.694655 18.334922 14414.582640 0.00000899 up 1.810e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
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 | 1 | 0 | 1
4400 | 4 | 0 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4597.84 K
Uncertainty = 104.62 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 60
Total wall time = 7:16:53
Total seconds = 26213
Total GPU hours = 7.28
====================================
/projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [20, 12, 32]
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/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
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 | 1 | 0 | 1
4400 | 4 | 0 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4597.27 K
Uncertainty = 104.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4597.8147521365954 104.54674314993507
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 4 0 4
4800 0 4 4
5200 0 1 1
current fit
1 4597.8147521365954 104.54674314993507
possibilities:
current fit
0 4597.8147521365954 104.54674314993507
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 K
4400, 4400, 4
Adaptive temp step = 100
4400
4800, 4800, 4
Adaptive temp step = 100
4800
4600, 4600, 4
Adaptive temp step = 100
4600
Start running job (temp, id) 4600 1000 ...
Using closest available scale or default: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -8733.526906
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 3243.457680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 25283.846500
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -7878.790000
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 11755.887240
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = -1001.299230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 13764.123810
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -35255.968900
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 3
Current scale = 1.0575000000000008
Pressure = -19158.255950
New scale = 1.0525000000000009
==============================
Iteration 4
Current scale = 1.0525000000000009
Pressure = 4758.845397
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4600 1300 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 16577.663180
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = -2008.050400
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 18411.449112
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -585.972060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -6528.292306
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -13219.536623
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -1381.797730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 3934.881344
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -2806.392650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
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 | 1 | 0 | 1
4400 | 7 | 1 | 8
4600 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4530.22 K
Uncertainty = 71.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4530.6452490086849 72.186982017135648
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 7 1 8
4600 1 3 4
4800 0 4 4
5200 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -12822.363540
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = 18.263881
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4600, 4600, 4
Adaptive temp step = 100
4600
4600, 4600, 4
Adaptive temp step = 100
4600
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 1
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 9
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 7 | 1 | 8
4600 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4531.08 K
Uncertainty = 69.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4531.2577724845014 69.277761895079607
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 7 1 8
4600 1 3 4
4800 0 4 4
5200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = -22544.915000
Step reduced to 0.005
New scale = 1.040000000000001
==============================
Iteration 2
Current scale = 1.040000000000001
Pressure = 25939.100500
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = 3164.320430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -9212.464423
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 13637.774090
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 20125.532957
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 3636.694940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -13064.141940
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 33842.951900
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 9757.963920
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = -18375.213160
Step reduced to 0.00125
New scale = 1.041250000000001
==============================
Iteration 5
Current scale = 1.041250000000001
Pressure = -12875.854210
New scale = 1.040000000000001
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4600, 4600, 4
Adaptive temp step = 100
4600
4600, 4600, 4
Adaptive temp step = 100
4600
4800, 4800, 4
Adaptive temp step = 100
4800
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 9
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 7 | 1 | 8
4600 | 1 | 3 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4532.11 K
Uncertainty = 64.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4531.6182227242361 65.641404965232553
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 7 1 8
4600 1 3 4
4800 0 4 4
5200 0 1 1
current fit
1 4531.6182227242361 65.641404965232553
possibilities:
current fit
1 4531.5977583034282 64.977372717103009
possibilities:
500.00000000000000 2 0 2
1 4531.5870316396758 65.209428519671548
1000.0000000000000 2 0 2
1 4531.7062948476932 64.834345064712721
1000.0000000000000 2 0 2
1 4531.8484758294053 65.347485612222002
1500.0000000000000 2 0 2
1 4532.0738762675892 65.225246809226164
1500.0000000000000 2 0 2
1 4531.2639942442866 64.881048852863245
2000.0000000000000 2 0 2
1 4531.8397810173856 65.467416724408238
2000.0000000000000 2 0 2
1 4532.0079978005424 65.513349161938862
2800.0000000000000 2 0 2
1 4531.6072528867908 65.185309218441361
2800.0000000000000 2 0 2
1 4531.7983550204071 65.283594328878692
3600.0000000000000 2 0 2
1 4531.3499667324077 64.695147214273476
3600.0000000000000 2 0 2
1 4531.7978007465854 64.765359250801538
4000.0000000000000 8 0 8
1 4531.6942850862151 62.454986858536842
4000.0000000000000 7 1 8
1 4560.2658804065550 193.61378275812964
4400.0000000000000 14 2 16
1 4539.7330452085826 58.993632005861627
4400.0000000000000 10 6 16
1 4460.6684129538517 76.104796020303283
4600.0000000000000 2 6 8
1 4524.4271000535809 53.082178702378769
4600.0000000000000 3 5 8
1 4556.0206419139759 62.751896015854705
4800.0000000000000 0 8 8
1 4519.7712196693728 53.258322566040725
4800.0000000000000 1 7 8
1 4558.9246981983197 75.286484143254810
5200.0000000000000 0 2 2
1 4530.3205940194903 63.270404548662611
750.00000000000000 4 0 4
1 4531.7321901486412 65.721731168491303
1250.0000000000000 4 0 4
1 4531.8221212003191 65.068346900543702
1750.0000000000000 4 0 4
1 4531.7642080240830 65.150851737008026
2400.0000000000000 4 0 4
1 4531.7993763501081 65.210693487396568
3200.0000000000000 4 0 4
1 4531.6813506084773 65.013999048672062
3800.0000000000000 4 0 4
1 4531.6272599674121 63.931593778284991
4200.0000000000000 3 1 4
1 4527.4296586132905 101.08791138525523
4500.0000000000000 2 2 4
1 4522.7844748781945 56.479680508734702
4700.0000000000000 0 4 4
1 4511.9732908409906 49.350156704289162
5000.0000000000000 0 4 4
1 4525.8507935460175 57.919265908331298
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 4 MD duplicate(s) at 4600.0000000000000 K
next job: 4 MD duplicate(s) at 4800.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4600, 4600, 4
Adaptive temp step = 100
4600
4600, 4600, 4
Adaptive temp step = 100
4600
4800, 4800, 4
Adaptive temp step = 100
4800
4700, 4700, 4
Adaptive temp step = 100
4700
Start running job (temp, id) 4700 1000 ...
Using closest available scale or default: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -30986.825990
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -2634.392470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1100 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -45876.879000
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = 4567.631640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 21447.390700
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -1802.419630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1300 ...
Using scale from current temperature folder: 1.0650000000000008
==============================
Iteration 1
Current scale = 1.0650000000000008
Pressure = 28279.289700
New scale = 1.0750000000000008
==============================
Iteration 2
Current scale = 1.0750000000000008
Pressure = -31057.706070
Step reduced to 0.005
New scale = 1.070000000000001
==============================
Iteration 3
Current scale = 1.070000000000001
Pressure = -51905.396700
New scale = 1.065000000000001
==============================
Iteration 4
Current scale = 1.065000000000001
Pressure = 15185.279640
Step reduced to 0.0025
New scale = 1.067500000000001
==============================
Iteration 5
Current scale = 1.067500000000001
Pressure = -20250.593561
Step reduced to 0.00125
New scale = 1.066250000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 13
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 7 | 1 | 8
4600 | 1 | 3 | 4
4700 | 0 | 4 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4512.52 K
Uncertainty = 49.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4512.2338229202387 49.421761271907904
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 7 1 8
4600 1 3 4
4700 0 4 4
4800 0 4 4
5200 0 1 1
current fit
1 4512.2338229202387 49.421761271907904
possibilities:
current fit
1 4512.1413691415801 49.333791557299776
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 -9.772455 0.126932 989.720147 13.175738 -2232.933755 0.00000061 up 1.900e-09
1500/1 -9.704237 0.192024 1497.258970 13.344457 -3774.943399 -0.00000047 down 2.320e-08
2000/1 -9.633049 0.256057 1996.538940 13.495836 3071.842359 -0.00000053 down 1.880e-08
2800/1 -9.505549 0.355813 2774.363105 13.811057 -100.578689 0.00000004 up 7.010e-09
3600/1 -9.349513 0.459335 3581.553975 14.153143 8876.459367 0.00000300 up 1.130e-07
4000/1 -9.226294 0.518463 4042.587820 14.587354 -1951.478833 -0.00000760 down 2.300e-07
4000/2 -9.198013 0.517094 4031.911750 14.916426 -23431.003674 -0.00002145 down 2.080e-07
4000/3 -9.287329 0.507436 3956.603975 14.356838 6341.637735 -0.00000967 down 3.180e-08
4000/4 -9.267377 0.517720 4036.795695 14.543891 -5803.327591 -0.00000838 down 2.520e-08
4400/1 -9.100913 0.571682 4457.549730 15.054965 -7445.762050 -0.00000358 down 1.090e-07
4400/2 -9.043039 0.580473 4526.093205 15.239849 -3947.519184 0.00000472 up 8.220e-08
4400/3 -9.115964 0.549117 4281.604270 14.849936 5334.045715 -0.00000340 down 1.770e-07
4400/4 -9.012120 0.569384 4439.634545 15.160504 14098.004200 0.00000799 up 2.820e-07
4400/5 -8.718302 0.546659 4262.435595 15.792919 35160.807100 0.00003316 up 7.140e-06
4400/6 -8.801744 0.546534 4261.467090 15.781118 12109.862970 0.00003168 up 8.640e-07
4400/7 -8.964443 0.566518 4417.286965 15.489497 -6882.575435 0.00000472 up 1.660e-07
4400/8 -8.982849 0.562636 4387.018690 15.124725 20660.584235 0.00001477 up 2.170e-07
4600/1 -8.492031 0.570861 4451.147450 16.060853 56586.053650 0.00008995 up 6.890e-05
4600/2 -8.469209 0.586695 4574.612890 16.666160 40748.437365 0.00006087 up 7.630e-05
4600/3 -8.730783 0.584873 4560.403460 15.859006 15218.159195 0.00003499 up 1.480e-06
4600/4 -8.464429 0.584154 4554.797660 16.535356 45060.149300 0.00005606 up 8.660e-05
4700/1 -8.445861 0.601281 4688.338655 16.833993 29337.475290 0.00003080 up 1.060e-04
4700/2 -8.479436 0.594977 4639.186900 16.306972 51588.288800 0.00006763 up 9.830e-05
4700/3 -8.396749 0.596489 4650.978450 17.409700 21620.531140 0.00001023 up 9.990e-05
4700/4 -8.396058 0.593026 4623.971755 17.222358 21519.175060 0.00002748 up 1.720e-04
4800/1 -8.387453 0.598660 4667.900810 16.730910 40522.158165 0.00006657 up 1.310e-04
4800/2 -8.366329 0.609393 4751.587820 17.253993 24592.551325 0.00002247 up 1.520e-04
4800/3 -8.412565 0.606753 4731.006620 16.910679 39894.718650 0.00003095 up 1.240e-04
4800/4 -8.382502 0.611754 4769.999920 17.361229 26697.591825 0.00001747 up 1.490e-04
500/1 -9.841531 0.065088 507.509913 13.010655 -1129.166152 -0.00000008 down 1.830e-09
5200/1 -8.267678 0.666093 5193.694655 18.334922 14414.582640 0.00000899 up 1.810e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 13
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 7 | 1 | 8
4600 | 1 | 3 | 4
4700 | 0 | 4 | 4
4800 | 0 | 4 | 4
5200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4512.33 K
Uncertainty = 49.48 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d29553e6-68eb-4b98-a767-d690bbd27c84/C20N12Zr32/Dir_lammps/cost_table.out
Collected 120 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 31
Total log files (incl. subruns) = 120
Total wall time = 14:58:37
Total seconds = 53917
Total GPU hours = 14.98
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 4512.329103502648
STD_LMP = 49.482351845593286
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.97152217
PBE_energy_eV_per_atom = -9.09960173
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.44897275
PBE_energy_eV_per_atom = -8.62864199
DH_LMP_raw_PBE = 0.52254941 eV/atom
DH_LMP_PBE = 0.43726742 eV/atom
DH_PBE = 0.38567774 eV/atom
Cp_solid_PBE = 2.27418659e-04 eV/atom/K
Cp_liquid_PBE = 5.36372777e-04 eV/atom/K
Cp_avg_PBE = 3.41127989e-04 eV/atom/K
DeltaT_PBE = 250.00 K
DH_raw_PBE = 0.47095974 eV/atom
MT_PBE = 3979.95559391 K
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No output files have been received yet.