SLUSCHI Job 0aeaebe0-7793-47c4-8c1a-865c3cd5d860

SLUSCHI Output

=======================================================================================================
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:
   1.5180924372149001E-003   2.2734720154859101E-002  -9.4339922537000582     
  -2.0622030650893599E-002   9.4377953115426632       -2.2813173902661500E-002
   9.4261808876875524       -2.0613193269933799E-002  -1.4961731548014999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     9.434     9.438     9.426    90.251    89.982    89.724
In UNIT-cell, number of atoms:   26   32 total:    58
Inverse Matrix is:
  -1.7385321495310070E-005   2.3174988487551117E-004  0.10608801352963185     
  -2.5626338987985638E-004  0.10595807307046087        2.3184996003391151E-004
 -0.10600028339823712        2.5538275762391729E-004   1.7630124183379507E-005
In SUPER-cell, number of atoms:   26   32 total:   58
POSCAR_STRCT atoms = 58
Accepted radius = 11 with 58 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps
['C', 'Zr']
elements: ['C', 'Zr']
counts: [26, 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 = -1604.162764
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 15578.746476
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -30089.751020
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8097.109450
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 15578.747689
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 3595.898792
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 23219.465412
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -23592.381900
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -120.023792
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 22070.961670
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -19872.536900
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 719.887292
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 6627.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.9719973416386
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 20331.766800
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -17513.948260
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 381.912650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 9730.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.3478356658907
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 35253.835200
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -4340.250520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 12780.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12767.832348867449
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 27620.559100
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -3543.317706
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 17745.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17756.727409507206
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -16163.011160
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 966.040160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/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 = 16695.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16650.180309838452
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: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -1311.059930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 2969.830331
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 103.979510
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2176.021093
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 5893.839620
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -14298.769789
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -399.142860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -838.562880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 3
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 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4364.93 K
Uncertainty = 12345.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4364.9265800319072 12370.717456563356
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 1 3 4
=== 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: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 26540.929500
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = 5490.415377
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = -7103.314760
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = 351.675910
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 |        1 |        3 |        4
    5000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4386.27 K
Uncertainty = 13351.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4386.2659630651560 13293.330759883305
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 1 3 4
5000 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 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 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
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -25436.538460
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -10358.160590
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = 3178.426093
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 7724.264270
New scale = 1.057500000000001
==============================
Iteration 2
Current scale = 1.057500000000001
Pressure = -15524.777355
Step reduced to 0.005
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = -13583.904460
New scale = 1.0475000000000012
==============================
Iteration 4
Current scale = 1.0475000000000012
Pressure = 8608.281540
Step reduced to 0.0025
New scale = 1.0500000000000012
==============================
Iteration 5
Current scale = 1.0500000000000012
Pressure = -1840.359547
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 18831.346100
New scale = 1.0600000000000012
==============================
Iteration 2
Current scale = 1.0600000000000012
Pressure = -2405.421420
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 |        4 |        0 |        4
    4400 |        1 |        3 |        4
    5000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4326.26 K
Uncertainty = 122.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4326.8214859300861 121.27561658356827
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 1 3 4
5000 0 4 4
 current fit
           1   4326.8214859300861        121.27561658356827     
 possibilities:
 current fit
           0   4326.8214859300861        121.27561658356827     
 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  -9.477481         0.122561          956.415547   14.846523            2284.530331   0.00000045    up          5.800e-09           P1 (1)
1500/1  -9.412470         0.193079          1506.710880  15.038158            -441.040164   -0.00000072   down        5.910e-09           P1 (1)
2000/1  -9.341174         0.257856          2012.204380  15.198668            2003.271800   -0.00000020   down        4.560e-08           P1 (1)
2800/1  -9.205705         0.356445          2781.555945  15.606762            -2441.681613  0.00000197    up          1.760e-08           P1 (1)
3600/1  -9.059606         0.454456          3546.396905  16.002363            2255.766484   -0.00000186   down        8.890e-08                 
4000/1  -8.948274         0.503711          3930.762695  16.368956            -6840.221150  -0.00000072   down        1.180e-07           P1 (1)
4000/2  -8.907353         0.516516          4030.688600  16.341182            6179.666679   0.00000891    up          7.040e-09           P1 (1)
4000/3  -8.919815         0.501207          3911.223115  16.419024            -5169.099761  0.00000367    up          1.770e-08           P1 (1)
4000/4  -8.920952         0.516527          4030.774630  16.401910            3184.991209   0.00000165    up          1.020e-07           P1 (1)
4400/1  -8.297059         0.556794          4345.000165  17.372175            28319.961680  0.00007867    up          1.100e-04           P1 (1)
4400/2  -8.640706         0.559403          4365.358755  16.973005            13710.313304  0.00003265    up          8.550e-07           P1 (1)
4400/3  -8.276758         0.558152          4355.600215  17.682751            23937.358997  0.00005601    up          1.210e-04           P1 (1)
4400/4  -8.257975         0.566303          4419.204180  17.942087            12166.582672  0.00003395    up          1.130e-04           P1 (1)
500/1   -9.550122         0.064162          500.691306   14.672171            1117.468375   0.00000010    up          6.560e-09           P1 (1)
5000/1  -8.111556         0.630372          4919.173640  18.673304            13033.966775  0.00002034    up          1.660e-04           P1 (1)
5000/2  -8.132745         0.635168          4956.600200  18.631682            11505.523870  0.00001483    up          1.040e-04           P1 (1)
5000/3  -8.132334         0.637849          4977.521895  18.608872            17819.194250  0.00001067    up          2.080e-04           P1 (1)
5000/4  -8.124385         0.640192          4995.806970  18.774575            7850.293080   0.00001578    up          1.610e-04           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 |        4 |        0 |        4
    4400 |        1 |        3 |        4
    5000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4326.63 K
Uncertainty = 121.46 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0aeaebe0-7793-47c4-8c1a-865c3cd5d860/C26Zr32/Dir_lammps/cost_table.out
Collected 61 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns)  = 61
Total wall time                 = 10:02:52
Total seconds                  = 36172
Total GPU hours                = 10.05
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4326.627507885507
STD_LMP = 121.46092588530196
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.86108922
  PBE_energy_eV_per_atom = -8.98152766
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.26656908
  PBE_energy_eV_per_atom = -8.43953539
DH_LMP_raw_PBE = 0.59452014 eV/atom
DH_LMP_PBE = 0.52076053 eV/atom
DH_PBE = 0.46823266 eV/atom
Cp_solid_PBE = 2.16661176e-04 eV/atom/K
Cp_liquid_PBE = 2.44336398e-04 eV/atom/K
Cp_avg_PBE = 2.30498787e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.54199227 eV/atom
MT_PBE = 3890.21088984 K

Submitted POSCAR

ZrCx                                   
    1.000000000000000     
     9.4261808876875524   -0.0206131932699338   -0.0014961731548015
    -0.0206220306508936    9.4377953115426632   -0.0228131739026615
    -0.0015180924372149   -0.0227347201548591    9.4339922537000582
   C    Zr
    26    32
Direct
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     0.4990501223438706    0.7498621000247320    0.9989073420640571
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     0.7531698019170543    0.0031066088832679    0.4986125055145381
     0.4970437990012624    0.7495166768504073    0.5025987078725687
     0.5007450871064155    0.0011948005782503    0.2509930097165628
     0.7510878660192877    0.7512731061049692    0.2494648961855937
     0.7497537092057533    0.5002035257487137    0.0000668656988705
     0.5002427793027453    0.2497769374716264    0.9991884770316303
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     0.7527433398101174    0.2486362129024433    0.2527188780564478
     0.2481746803125958    0.9999835642436627    0.9996842736971295
     0.0020059915679819    0.7512791775247388    0.9985165809158827
     0.0024620523693153    0.0005362233234051    0.7496113441847212
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     0.7397146405554783    0.0001109967477462    0.2498085583586151
     0.9978236006646184    0.7397654495170497    0.2488964241159055
     0.9984634414055035    0.5015225321226516    0.9981244180509714
     0.7502076072864873    0.2492580337704982    0.0019288726811476
     0.7486972082370525    0.4996053963951376    0.7514403942830974
     0.9896640334194211    0.2521759815304440    0.7585274873922916
     0.9899716818670599    0.5089364328470632    0.5019685025684195
     0.7530112316692799    0.2476884384568409    0.4972211676426137
     0.7481476725298708    0.5000897390221942    0.2488231446049901
     0.9997855436736778    0.2611551392688657    0.2403355438322736
     0.5003420556845906    0.9981683929968084    0.9984436994670122
     0.2496592138217970    0.7520097577790176    0.0101913631171244
     0.2525196014723880    0.9995314742454361    0.7500705668107783
     0.5099918824062610    0.7490303108619766    0.7525076084219929
     0.5001330150239026    0.9905617359610586    0.5027269882331621
     0.2488635741513960    0.7602485663694026    0.4885410824352043
     0.2611956321138569    0.0016391843876651    0.2490525910163819
     0.5019255185405540    0.7486950474025011    0.2482091388508342
     0.5015364813303202    0.5018946787104265    0.9987621522721434
     0.2500881806719109    0.2474183786870786    0.0084614826589846
     0.2511961980093420    0.4991704701096951    0.7611422177203980
     0.5093720861579297    0.2507963230301059    0.7598285397933635
     0.5082019288099351    0.5104490629623764    0.5023928023522801
     0.2484399027026206    0.2397317769290299    0.4886207860533202
     0.2516586130481696    0.4987552972596197    0.2405061630132845
     0.5005098224880856    0.2520332942611941    0.2403163836193179
 
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  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

Job 0aeaebe0-7793-47c4-8c1a-865c3cd5d860

Job Information

Melting Temperature

Melting Temperature Fit

Returned Output Files