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Job ea2af113-7f68-4d4a-9301-08d6bf25dd38

Job Information

Name
TaB2
MLP
MatterSim-v1.0.0-5M
Space group
P6/mmm (191)
Materials Project
mp-aaaaabqq
Status
Completed
Worker
sc046-949877
Created
20260810 12:03:05
Updated
20260919 20:51:55

Melting Temperature

uMLIP: 2319 +/- 113 K
PBE-corrected MT: 2257 ± 181 K
R2SCAN-corrected MT: 2729 ± 478 K unreliable
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
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:
  -9.2829169500000006        0.0000000000000000        6.6104225799999998     
   4.6414569599999993       -8.0392422299999993        6.6104225799999998     
   4.6414599900000013        8.0392422299999993        6.6104225799999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.396    11.396    11.396    89.730    89.730    89.730
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -7.1816506627980406E-002   3.5908253313990203E-002   3.5908253313990203E-002
   1.3533863577675297E-008  -6.2194923364189247E-002   6.2194909830325669E-002
   5.0425419751808566E-002   5.0425419751808566E-002   5.0425419751808566E-002
In SUPER-cell, number of atoms:   54  108 total:  162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps
['Ta', 'B']
elements: ['Ta', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = -2556.062390
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 = 31756.683000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -43391.885200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7142.509040
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 31757.271000
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 11911.392310
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 27969.560900
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -43036.396100
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -9940.830000
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 27814.594300
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 8356.137692
New scale = 1.0100000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 139646.581000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 86839.776600
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 37562.276840
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -21561.860900
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -7609.962986
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/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 = 6613.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6608.2634988548516
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 85529.584300
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 37666.886000
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -13410.818730
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 5742.834750
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -838.907030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10804.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10799.915671189272
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2319.3414678790255
STD_LMP = 111.84343529091736
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.59608938
  PBE_energy_eV_per_atom = -8.60896458
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 9.85479387e-03 eV/atom
  SEM_PBE_solid = 9.77147829e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.47891296
  PBE_energy_eV_per_atom = -8.49233286
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 1.90890742e-02 eV/atom
  SEM_PBE_liquid = 1.83223399e-02 eV/atom
DH_LMP_raw_PBE = 0.11717642 eV/atom
DH_LMP_PBE = 0.02026883 eV/atom
DH_PBE = 0.01972412 eV/atom
STD_DH_LMP_PBE = 2.14827772e-02 eV/atom
STD_DH_PBE = 2.07651132e-02 eV/atom
COV_DH_PBE_LMP = 4.45285110e-04 (eV/atom)^2
Cp_solid_PBE = 3.02836227e-04 eV/atom/K
Cp_liquid_PBE = 3.02836227e-04 eV/atom/K
Cp_avg_PBE = 3.02836227e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.11663172 eV/atom
MT_PBE = 2257.01151685 K
STD_PBE = 180.75991274 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2319.3414678790255
STD_LMP = 111.84343529091736
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.59608938
  R2SCAN_energy_eV_per_atom = -21.29738450
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 9.85479387e-03 eV/atom
  SEM_R2SCAN_solid = 9.73458777e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.47891296
  R2SCAN_energy_eV_per_atom = -21.17662436
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 1.90890742e-02 eV/atom
  SEM_R2SCAN_liquid = 1.91941322e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.11717642 eV/atom
DH_LMP_R2SCAN = 0.02026883 eV/atom
DH_R2SCAN = 0.02385255 eV/atom
STD_DH_LMP_R2SCAN = 2.14827772e-02 eV/atom
STD_DH_R2SCAN = 2.15215452e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.61485286e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.02836227e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.02836227e-04 eV/atom/K
Cp_avg_R2SCAN = 3.02836227e-04 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.12076014 eV/atom
MT_R2SCAN = 2729.42284166 K
STD_R2SCAN = 478.35166775 K
=== DFT corrections end ===
Pressure = 59836.973400
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 5941.094827
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -43938.059800
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -11225.656130
New scale = 1.0400000000000007
==============================
Iteration 5
Current scale = 1.0400000000000007
Pressure = 7466.897940
Step reduced to 0.0025
New scale = 1.0425000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10837.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10857.339711169143
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 11707.187490
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -28019.239890
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 1479.684990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 4718.828680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -6487.334414
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 29335.400500
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 28458.799241
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 4705.991680
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -3057.108610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -6969.485721
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 22123.439600
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 6562.459130
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 6930.786069
New scale = 1.0450000000000006
==============================
Iteration 5
Current scale = 1.0450000000000006
Pressure = -18686.064805
Step reduced to 0.00125
New scale = 1.0437500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = -12400.741740
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 2
Current scale = 1.0387500000000007
Pressure = 13606.695810
Step reduced to 0.0025
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = -8118.465970
Step reduced to 0.00125
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 10970.882660
Step reduced to 0.000625
New scale = 1.0406250000000008
==============================
Iteration 5
Current scale = 1.0406250000000008
Pressure = -1473.062354
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2373.13 K
Uncertainty = 9555.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9559.3515550562170
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 8204.479890
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -35200.079440
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -22689.534500
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = 120.405280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 13111.380510
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -38585.438820
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -17997.983820
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = 8705.707045
Step reduced to 0.0025
New scale = 1.050000000000001
==============================
Iteration 5
Current scale = 1.050000000000001
Pressure = -9986.991180
Step reduced to 0.00125
New scale = 1.048750000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -1457.824617
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2319.33 K
Uncertainty = 112.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2318.7820668545155 112.51599363871590
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
 current fit
           1   2318.7820668545155        112.51599363871590     
 possibilities:
 current fit
           0   2318.7820668545155        112.51599363871590     
 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  -8.924447         0.127194          987.065307   9.497623             -4139.542920   0.00000094    up          5.560e-09           P6/mmm (191)
1500/1  -8.852718         0.192531          1494.099325  9.631901             -2301.339169   -0.00000005   down        1.430e-08           P6/mmm (191)
2000/1  -8.627116         0.258480          2005.876905  10.103496            -8983.258085   -0.00000942   down        1.020e-06           P1 (1)      
2000/2  -8.616001         0.261297          2027.737750  10.153443            445.443657     -0.00001155   down        1.670e-06           P1 (1)      
2000/3  -8.570733         0.257430          1997.730455  10.201915            7608.244279    -0.00000695   down        1.590e-07           P1 (1)      
2000/4  -8.616219         0.258445          2005.611095  10.167052            12007.659620   -0.00001097   down        1.270e-06           P1 (1)      
2400/1  -8.486375         0.308573          2394.614610  10.414560            6783.457568    -0.00001063   down        3.230e-06           P1 (1)      
2400/2  -8.473688         0.310251          2407.634920  10.450510            3392.654820    -0.00000870   down        5.320e-06           P1 (1)      
2400/3  -8.502946         0.309217          2399.615540  10.413437            7799.919970    -0.00001282   down        1.820e-06           P1 (1)      
2400/4  -8.442517         0.309282          2400.121090  10.505863            1581.669295    -0.00000407   down        5.670e-06           P1 (1)      
2800/1  -8.348048         0.359944          2793.270940  10.787741            -13183.325600  -0.00000664   down        6.850e-06           P1 (1)      
2800/2  -8.303693         0.360169          2795.014450  10.898967            -6765.210886   -0.00000144   down        3.150e-06           P1 (1)      
2800/3  -8.350372         0.360815          2800.026915  10.764291            -4260.250035   -0.00000577   down        1.010e-05           P1 (1)      
2800/4  -8.321091         0.361875          2808.253020  10.809811            -5635.165820   -0.00000251   down        1.240e-05           P1 (1)      
500/1   -8.995995         0.064204          498.241902   9.341625             3413.609255    -0.00000009   down        5.030e-09           P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2319.34 K
Uncertainty = 111.84 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ea2af113-7f68-4d4a-9301-08d6bf25dd38/TaB2/Dir_lammps/cost_table.out
Collected 70 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 70
Total wall time                 = 3:09:51
Total seconds                  = 11391
Total GPU hours                = 3.16
====================================
Submitted POSCAR 
Ta1 B2
1.0
   3.0943056499999999    0.0000000000000000   -0.0000000000000000
  -1.5471523199999999    2.6797474100000001   -0.0000000000000000
  -0.0000000000000000    0.0000000000000000    3.3052112899999999
Ta B
1 2
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ta
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.