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:
5.4719106000000002 7.7384478600000008 6.3184161599999999
2.7359553000000001 -7.7384478600000008 7.8980202000000004
10.031836100000000 -2.5794826200000003 -4.7388121200000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.391 11.391 11.391 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.8765474735865044E-002 1.3844812405666089E-002 7.4761986990596857E-002
6.2654487517408278E-002 -6.0696534782489264E-002 -1.7621574614271079E-002
4.7959851861087768E-002 6.2347807419414099E-002 -4.3163866674978991E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
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 = -15282.934580
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21924.988500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 2798.881109
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 = 29688.292600
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -47269.092600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -10287.862100
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 29688.513200
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 9364.169972
New scale = 1.0025
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 = 19007.545800
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -56495.394000
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -20195.679100
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 19006.978560
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = -1904.303218
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 27038.161080
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -48417.095100
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -12498.527210
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 27452.011980
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 7498.021880
New scale = 1.0100000000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 6628.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.0881240145873
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 = 54864.262500
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -11470.051518
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 22896.122700
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 11387.525870
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -17610.771790
Step reduced to 0.00125
New scale = 1.0187500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 9769.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9709.4152738206994
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 56296.252560
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = -14804.160030
Step reduced to 0.005
New scale = 1.0237500000000004
==============================
Iteration 3
Current scale = 1.0237500000000004
Pressure = 37473.303300
Step reduced to 0.0025
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 13376.548690
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 14152.381900
New scale = 1.0312500000000002
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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 = 12796.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12745.447235970094
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 86025.665400
New scale = 1.0412500000000002
==============================
Iteration 2
Current scale = 1.0412500000000002
Pressure = 38375.640100
New scale = 1.0512500000000002
==============================
Iteration 3
Current scale = 1.0512500000000002
Pressure = -13471.942590
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 4
Current scale = 1.0462500000000003
Pressure = 28888.247500
Step reduced to 0.0025
New scale = 1.0487500000000003
==============================
Iteration 5
Current scale = 1.0487500000000003
Pressure = 9788.858860
New scale = 1.0512500000000002
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17713.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17758.672825192061
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 0 1 1
=== Find next job to run ===
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: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = -35465.440190
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = -30789.205570
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = -11896.001826
New scale = 1.0362500000000006
==============================
Iteration 4
Current scale = 1.0362500000000006
Pressure = 32165.640700
Step reduced to 0.0025
New scale = 1.0387500000000005
==============================
Iteration 5
Current scale = 1.0387500000000005
Pressure = 17983.592700
New scale = 1.0412500000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/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
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16721.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16664.905760447633
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 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
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 8513.670120
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = -30259.358200
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = -18986.924260
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = 6557.107890
Step reduced to 0.0025
New scale = 1.0437500000000006
==============================
Iteration 5
Current scale = 1.0437500000000006
Pressure = -3107.829990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = 1975.560540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = 786.840253
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = 5163.400980
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = -32532.360160
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = -11708.804980
New scale = 1.0512500000000005
==============================
Iteration 4
Current scale = 1.0512500000000005
Pressure = -15399.391900
New scale = 1.0462500000000006
==============================
Iteration 5
Current scale = 1.0462500000000006
Pressure = 7492.901330
Step reduced to 0.0025
New scale = 1.0487500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 33445.930600
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -20986.609539
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -10509.708082
New scale = 1.0487500000000007
==============================
Iteration 4
Current scale = 1.0487500000000007
Pressure = -3441.459570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 34134.520200
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = -36288.050890
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 3
Current scale = 1.0537500000000009
Pressure = 13555.035144
Step reduced to 0.0025
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = -18.196303
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.09 K
Uncertainty = 106.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.2544485986127 106.61051265287267
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 0 4 4
current fit
1 4199.2544485986127 106.61051265287267
possibilities:
current fit
0 4199.2544485986127 106.61051265287267
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 -10.966193 0.127395 989.316550 11.498568 1408.026825 0.00000048 up 3.860e-09
1500/1 -10.899388 0.191211 1484.894900 11.635488 2699.546667 -0.00000018 down 7.830e-08
2000/1 -10.831581 0.256026 1988.233565 11.794008 -2255.079971 0.00000026 up 4.190e-08
2800/1 -10.709223 0.361473 2807.107710 12.072095 3160.540052 -0.00000564 down 1.260e-07
3600/1 -10.570450 0.469260 3644.153150 12.315559 11634.169600 -0.00000573 down 1.740e-07
4000/1 -10.455226 0.509077 3953.365120 12.526676 15437.921294 -0.00001411 down 2.540e-07
4000/2 -10.399965 0.516452 4010.642170 12.747118 -3813.390828 -0.00001861 down 2.410e-08
4000/3 -10.430890 0.524608 4073.973625 12.707928 -6413.564360 -0.00002048 down 3.210e-07
4000/4 -10.465275 0.519863 4037.129095 12.619486 -6781.432721 -0.00002495 down 2.650e-07
4400/1 -9.734634 0.556666 4322.930790 13.932480 37238.147850 0.00004938 up 4.340e-05
4400/2 -9.685953 0.558187 4334.743800 14.154726 29349.296960 0.00005492 up 6.740e-05
4400/3 -10.001424 0.561893 4363.523620 13.447763 25684.194280 0.00003165 up 3.450e-06
4400/4 -9.628082 0.568911 4418.020570 14.699876 1443.952603 0.00001811 up 9.350e-05
500/1 -11.035371 0.064772 503.002093 11.365461 1625.359947 0.00000019 up 3.170e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.40 K
Uncertainty = 106.88 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 72
Total wall time = 19:11:42
Total seconds = 69102
Total GPU hours = 19.20
====================================
/projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
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/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.40 K
Uncertainty = 106.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.2128312423274 106.72530094137544
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 0 4 4
current fit
1 4199.2128312423274 106.72530094137544
possibilities:
current fit
0 4199.2128312423274 106.72530094137544
possibilities:
=== 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 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = -28070.814880
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 2
Current scale = 1.0387500000000007
Pressure = 14710.214130
Step reduced to 0.0025
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = 6975.233539
New scale = 1.0437500000000006
==============================
Iteration 4
Current scale = 1.0437500000000006
Pressure = 1684.518842
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = -12867.253459
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 2
Current scale = 1.0387500000000007
Pressure = 17149.820334
Step reduced to 0.0025
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = 24747.950000
New scale = 1.0437500000000006
==============================
Iteration 4
Current scale = 1.0437500000000006
Pressure = 23806.122260
New scale = 1.0462500000000006
==============================
Iteration 5
Current scale = 1.0462500000000006
Pressure = -11522.523548
Step reduced to 0.00125
New scale = 1.0450000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -6183.320480
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 34703.125500
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 11027.714190
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 20745.683000
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = 26854.934700
New scale = 1.0500000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -3143.504510
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 8
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1400 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = 19791.862250
New scale = 1.0537500000000006
==============================
Iteration 2
Current scale = 1.0537500000000006
Pressure = -46639.042600
Step reduced to 0.005
New scale = 1.0487500000000007
==============================
Iteration 3
Current scale = 1.0487500000000007
Pressure = -23716.758500
New scale = 1.0437500000000008
==============================
Iteration 4
Current scale = 1.0437500000000008
Pressure = 15670.161940
Step reduced to 0.0025
New scale = 1.0462500000000008
==============================
Iteration 5
Current scale = 1.0462500000000008
Pressure = 1313.462716
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1500 ...
Using scale from current temperature folder: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = -23802.926260
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 2
Current scale = 1.041250000000001
Pressure = 18937.183800
Step reduced to 0.0025
New scale = 1.0437500000000008
==============================
Iteration 3
Current scale = 1.0437500000000008
Pressure = -32436.431280
Step reduced to 0.00125
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 5808.600530
Step reduced to 0.000625
New scale = 1.043125000000001
==============================
Iteration 5
Current scale = 1.043125000000001
Pressure = -2275.719358
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1600 ...
Using scale from current temperature folder: 1.043125000000001
==============================
Iteration 1
Current scale = 1.043125000000001
Pressure = -19827.643020
Step reduced to 0.005
New scale = 1.038125000000001
==============================
Iteration 2
Current scale = 1.038125000000001
Pressure = 33997.300500
Step reduced to 0.0025
New scale = 1.040625000000001
==============================
Iteration 3
Current scale = 1.040625000000001
Pressure = 19263.394000
New scale = 1.043125000000001
==============================
Iteration 4
Current scale = 1.043125000000001
Pressure = -2374.802150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1700 ...
Using scale from current temperature folder: 1.043125000000001
==============================
Iteration 1
Current scale = 1.043125000000001
Pressure = 14352.619300
New scale = 1.053125000000001
==============================
Iteration 2
Current scale = 1.053125000000001
Pressure = -37614.654530
Step reduced to 0.005
New scale = 1.048125000000001
==============================
Iteration 3
Current scale = 1.048125000000001
Pressure = -34587.567600
New scale = 1.0431250000000012
==============================
Iteration 4
Current scale = 1.0431250000000012
Pressure = -1697.807110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 17
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
4000 | 8 | 0 | 8
4200 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4244.58 K
Uncertainty = 54.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4243.9656353394803 53.716868171045391
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 8 0 8
4200 3 1 4
4400 0 4 4
current fit
1 4243.9656353394803 53.716868171045391
possibilities:
current fit
0 4243.9656353394803 53.716868171045391
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4300.0000000000000 K
next job: 8 MD duplicate(s) at 4200.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4200, 4200, 4
Adaptive temp step = 100
4200
4200, 4200, 4
Adaptive temp step = 100
4200
4400, 4400, 4
Adaptive temp step = 100
4400
4300, 4300, 4
Adaptive temp step = 100
4300
Start running job (temp, id) 4300 1000 ...
Using closest available scale or default: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 2456.954740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -8733.823150
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 19588.495500
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -8625.807467
Step reduced to 0.00125
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = 9108.673410
Step reduced to 0.000625
New scale = 1.0468750000000007
==============================
Iteration 5
Current scale = 1.0468750000000007
Pressure = 20222.444479
New scale = 1.0475000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 5445.665670
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -26833.277750
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -8789.648650
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = 50819.862300
Step reduced to 0.0025
New scale = 1.050000000000001
==============================
Iteration 5
Current scale = 1.050000000000001
Pressure = -10913.815112
Step reduced to 0.00125
New scale = 1.048750000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4300 1300 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -7641.721636
Step reduced to 0.005
New scale = 1.043750000000001
==============================
Iteration 2
Current scale = 1.043750000000001
Pressure = 25678.338200
Step reduced to 0.0025
New scale = 1.046250000000001
==============================
Iteration 3
Current scale = 1.046250000000001
Pressure = 22000.471000
New scale = 1.048750000000001
==============================
Iteration 4
Current scale = 1.048750000000001
Pressure = 523.937540
Converged!
Now running full trajectory...
Completed!
==============================
4200, 4200, 8
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1400 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 20910.827460
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -24798.397680
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -36755.994230
New scale = 1.0500000000000007
==============================
Iteration 4
Current scale = 1.0500000000000007
Pressure = -4551.060254
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1500 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 2126.516520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1600 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -36865.159200
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = 9789.614860
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = 14614.275800
New scale = 1.0500000000000007
==============================
Iteration 4
Current scale = 1.0500000000000007
Pressure = 1184.543110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1700 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -1534.764440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 7
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 | 8 | 0 | 8
4200 | 7 | 1 | 8
4300 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4295.07 K
Uncertainty = 43.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4295.3758503065474 43.674364782060607
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 8 0 8
4200 7 1 8
4300 2 2 4
4400 0 4 4
current fit
1 4295.3758503065474 43.674364782060607
possibilities:
current fit
1 4294.9532069956231 43.166201452103209
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 -10.966193 0.127395 989.316550 11.498568 1408.026825 0.00000048 up 3.860e-09
1500/1 -10.899388 0.191211 1484.894900 11.635488 2699.546667 -0.00000018 down 7.830e-08
2000/1 -10.831581 0.256026 1988.233565 11.794008 -2255.079971 0.00000026 up 4.190e-08
2800/1 -10.709223 0.361473 2807.107710 12.072095 3160.540052 -0.00000564 down 1.260e-07
3600/1 -10.570450 0.469260 3644.153150 12.315559 11634.169600 -0.00000573 down 1.740e-07
4000/1 -10.455226 0.509077 3953.365120 12.526676 15437.921294 -0.00001411 down 2.540e-07
4000/2 -10.399965 0.516452 4010.642170 12.747118 -3813.390828 -0.00001861 down 2.410e-08
4000/3 -10.430890 0.524608 4073.973625 12.707928 -6413.564360 -0.00002048 down 3.210e-07
4000/4 -10.465275 0.519863 4037.129095 12.619486 -6781.432721 -0.00002495 down 2.650e-07
4000/5 -10.482109 0.511918 3975.429320 12.444439 22833.179535 -0.00002032 down 1.420e-07
4000/6 -10.479586 0.520837 4044.692670 12.567685 1121.300846 -0.00002417 down 2.460e-07
4000/7 -10.472369 0.515626 4004.225545 12.588981 -3151.687874 -0.00002120 down 1.350e-07
4000/8 -10.479880 0.514982 3999.223030 12.504097 9094.151945 -0.00001674 down 7.110e-08
4200/1 -10.360945 0.545236 4234.164530 12.847951 -7992.891923 -0.00001213 down 1.230e-07
4200/2 -10.384976 0.546464 4243.703335 12.779333 -4004.513722 -0.00001918 down 1.200e-07
4200/3 -10.329203 0.552541 4290.895255 12.942759 -12524.024461 -0.00001873 down 6.430e-07
4200/4 -9.942309 0.542318 4211.507420 13.650702 17252.819781 0.00002815 up 1.950e-05
4200/5 -10.313590 0.550463 4274.758235 13.059862 -23160.592900 -0.00002402 down 7.070e-07
4200/6 -10.128447 0.543445 4220.261305 13.327474 1263.717181 0.00000132 up 6.860e-07
4200/7 -10.252033 0.535199 4156.219645 13.090578 -14459.668090 -0.00001360 down 4.650e-07
4200/8 -10.312606 0.547065 4248.367670 13.023453 -19428.710088 -0.00002904 down 1.410e-07
4300/1 -9.732112 0.551172 4280.262155 14.000858 33585.329342 0.00005269 up 6.590e-05
4300/2 -10.229962 0.558785 4339.388520 13.115332 -1208.213298 -0.00000742 down 1.940e-07
4300/3 -10.262643 0.553352 4297.197135 12.983276 5541.761969 -0.00000582 down 1.570e-07
4300/4 -9.818458 0.536084 4163.096495 13.858356 25962.471610 0.00004728 up 3.690e-05
4400/1 -9.734634 0.556666 4322.930790 13.932480 37238.147850 0.00004938 up 4.340e-05
4400/2 -9.685953 0.558187 4334.743800 14.154726 29349.296960 0.00005492 up 6.740e-05
4400/3 -10.001424 0.561893 4363.523620 13.447763 25684.194280 0.00003165 up 3.450e-06
4400/4 -9.628082 0.568911 4418.020570 14.699876 1443.952603 0.00001811 up 9.350e-05
500/1 -11.035371 0.064772 503.002093 11.365461 1625.359947 0.00000019 up 3.170e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/summary.out
Collected 30 folders
Wrote phase_pred.csv
Label counts:
solid = 23
liquid = 7
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 | 8 | 0 | 8
4200 | 7 | 1 | 8
4300 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4295.12 K
Uncertainty = 43.29 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ec6cb45a-1a5a-4265-a597-8cc4d33ae70b/TaC/Dir_lammps/cost_table.out
Collected 146 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 30
Total log files (incl. subruns) = 146
Total wall time = 40:27:04
Total seconds = 145624
Total GPU hours = 40.45
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4295.116683473074
STD_LMP = 43.29377183992797
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.30093291
PBE_energy_eV_per_atom = -10.34371302
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.80949167
PBE_energy_eV_per_atom = -9.87683132
DH_LMP_raw_PBE = 0.49144125 eV/atom
DH_LMP_PBE = 0.47889984 eV/atom
DH_PBE = 0.45434030 eV/atom
Cp_solid_PBE = 1.88121020e-04 eV/atom/K
Cp_liquid_PBE = 9.32260417e-04 eV/atom/K
Cp_avg_PBE = 2.82181529e-04 eV/atom/K
DeltaT_PBE = 44.44 K
DH_raw_PBE = 0.46688170 eV/atom
MT_PBE = 4074.84908623 K
Ta1 C1 1.0 2.7359553000000001 -0.0000000000000000 1.5796040400000000 0.9119851000000000 2.5794826200000003 1.5796040400000000 0.0000000000000000 0.0000000000000000 3.1592080800000000 Ta C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Ta 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.