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Job 797e196b-6bb7-4e2a-a1be-cd2d54fadffa

Job Information

Name
Os
MLP
mace-mpa-0-medium
Space group
P6_3/mmc (194)
Materials Project
mp-aaaaaabx
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-816486
Created
20260706 09:24:40
Updated
20260813 15:42:56

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE Correction: -946198800 K
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:
   6.8653348200000011        2.3782224400000000        8.6526284400000009     
  -2.7461339100000011       -9.5128897600000002        4.3263142200000004     
   8.2384018000000001       -4.7564448800000001       -4.3263142200000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.299    10.805    10.450    88.017    86.206    91.898
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   4.8553106560732570E-002  -2.4276553280366285E-002   7.2829659841098862E-002
   1.8688094073828508E-002  -7.9424399430976553E-002  -4.2048211283319537E-002
   7.1911353473329331E-002   4.1092201984759616E-002  -4.6228727232854566E-002
In SUPER-cell, number of atoms:   90 total:   90
POSCAR_STRCT atoms = 90
Accepted radius = 11 with 90 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps
['Os']
elements: ['Os']
counts: [90]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -36717.850250
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 5468.096034
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -15750.468400
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = -5171.646370
New scale = 0.995
==============================
Iteration 5
Current scale = 0.995
Pressure = 5468.096034
Step reduced to 0.000625
New scale = 0.995625
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995625
==============================
Iteration 1
Current scale = 0.995625
Pressure = 22194.729240
New scale = 1.005625
==============================
Iteration 2
Current scale = 1.005625
Pressure = -78193.262300
Step reduced to 0.005
New scale = 1.000625
==============================
Iteration 3
Current scale = 1.000625
Pressure = -29276.442010
New scale = 0.9956250000000001
==============================
Iteration 4
Current scale = 0.9956250000000001
Pressure = 22194.729240
Step reduced to 0.0025
New scale = 0.998125
==============================
Iteration 5
Current scale = 0.998125
Pressure = -3528.677666
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.998125
==============================
Iteration 1
Current scale = 0.998125
Pressure = 24787.174030
New scale = 1.008125
==============================
Iteration 2
Current scale = 1.008125
Pressure = -75068.880600
Step reduced to 0.005
New scale = 1.003125
==============================
Iteration 3
Current scale = 1.003125
Pressure = -27405.288100
New scale = 0.998125
==============================
Iteration 4
Current scale = 0.998125
Pressure = 24787.174030
Step reduced to 0.0025
New scale = 1.000625
==============================
Iteration 5
Current scale = 1.000625
Pressure = -1444.316044
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.000625
==============================
Iteration 1
Current scale = 1.000625
Pressure = 32148.625917
New scale = 1.010625
==============================
Iteration 2
Current scale = 1.010625
Pressure = -62612.344100
Step reduced to 0.005
New scale = 1.0056250000000002
==============================
Iteration 3
Current scale = 1.0056250000000002
Pressure = -16558.910753
New scale = 1.0006250000000003
==============================
Iteration 4
Current scale = 1.0006250000000003
Pressure = 32148.625917
Step reduced to 0.0025
New scale = 1.0031250000000003
==============================
Iteration 5
Current scale = 1.0031250000000003
Pressure = 7502.666479
New scale = 1.0056250000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6630.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.2453213600675
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: 1.0056250000000002
==============================
Iteration 1
Current scale = 1.0056250000000002
Pressure = 136911.971000
New scale = 1.0156250000000002
==============================
Iteration 2
Current scale = 1.0156250000000002
Pressure = 44720.284390
New scale = 1.0256250000000002
==============================
Iteration 3
Current scale = 1.0256250000000002
Pressure = -32543.821820
Step reduced to 0.005
New scale = 1.0206250000000003
==============================
Iteration 4
Current scale = 1.0206250000000003
Pressure = 3550.203670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9746.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9759.9975881222163
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: 1.0206250000000003
==============================
Iteration 1
Current scale = 1.0206250000000003
Pressure = 95811.796100
New scale = 1.0306250000000003
==============================
Iteration 2
Current scale = 1.0306250000000003
Pressure = 22936.976840
New scale = 1.0406250000000004
==============================
Iteration 3
Current scale = 1.0406250000000004
Pressure = -33488.066759
Step reduced to 0.005
New scale = 1.0356250000000005
==============================
Iteration 4
Current scale = 1.0356250000000005
Pressure = -7266.571910
New scale = 1.0306250000000006
==============================
Iteration 5
Current scale = 1.0306250000000006
Pressure = 22936.977040
Step reduced to 0.0025
New scale = 1.0331250000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14255.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14310.361694753528
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0331250000000005
==============================
Iteration 1
Current scale = 1.0331250000000005
Pressure = -30985.323730
Step reduced to 0.005
New scale = 1.0281250000000006
==============================
Iteration 2
Current scale = 1.0281250000000006
Pressure = 818.750840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14387.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14395.939021744562
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0206250000000003
==============================
Iteration 1
Current scale = 1.0206250000000003
Pressure = 21277.908200
New scale = 1.0306250000000003
==============================
Iteration 2
Current scale = 1.0306250000000003
Pressure = -44962.822340
Step reduced to 0.005
New scale = 1.0256250000000005
==============================
Iteration 3
Current scale = 1.0256250000000005
Pressure = -12093.419300
New scale = 1.0206250000000006
==============================
Iteration 4
Current scale = 1.0206250000000006
Pressure = 21277.908100
Step reduced to 0.0025
New scale = 1.0231250000000005
==============================
Iteration 5
Current scale = 1.0231250000000005
Pressure = 804.474400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0231250000000005
==============================
Iteration 1
Current scale = 1.0231250000000005
Pressure = -4750.428350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0231250000000005
==============================
Iteration 1
Current scale = 1.0231250000000005
Pressure = -5809.784236
Step reduced to 0.005
New scale = 1.0181250000000006
==============================
Iteration 2
Current scale = 1.0181250000000006
Pressure = 32202.583000
Step reduced to 0.0025
New scale = 1.0206250000000006
==============================
Iteration 3
Current scale = 1.0206250000000006
Pressure = 18646.098300
New scale = 1.0231250000000005
==============================
Iteration 4
Current scale = 1.0231250000000005
Pressure = -5809.781812
Step reduced to 0.00125
New scale = 1.0218750000000005
==============================
Iteration 5
Current scale = 1.0218750000000005
Pressure = 8357.635190
Step reduced to 0.000625
New scale = 1.0225000000000006
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0281250000000006
==============================
Iteration 1
Current scale = 1.0281250000000006
Pressure = 5776.605594
New scale = 1.0381250000000006
==============================
Iteration 2
Current scale = 1.0381250000000006
Pressure = -57356.646700
Step reduced to 0.005
New scale = 1.0331250000000007
==============================
Iteration 3
Current scale = 1.0331250000000007
Pressure = -25785.464106
New scale = 1.0281250000000008
==============================
Iteration 4
Current scale = 1.0281250000000008
Pressure = 5776.606030
Step reduced to 0.0025
New scale = 1.0306250000000008
==============================
Iteration 5
Current scale = 1.0306250000000008
Pressure = -13758.813990
Step reduced to 0.00125
New scale = 1.0293750000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0293750000000008
==============================
Iteration 1
Current scale = 1.0293750000000008
Pressure = 8298.685020
New scale = 1.0393750000000008
==============================
Iteration 2
Current scale = 1.0393750000000008
Pressure = -40131.393360
Step reduced to 0.005
New scale = 1.034375000000001
==============================
Iteration 3
Current scale = 1.034375000000001
Pressure = -21261.303604
New scale = 1.029375000000001
==============================
Iteration 4
Current scale = 1.029375000000001
Pressure = 8298.686540
Step reduced to 0.0025
New scale = 1.031875000000001
==============================
Iteration 5
Current scale = 1.031875000000001
Pressure = -8461.527259
Step reduced to 0.00125
New scale = 1.030625000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.030625000000001
==============================
Iteration 1
Current scale = 1.030625000000001
Pressure = 15351.253600
New scale = 1.040625000000001
==============================
Iteration 2
Current scale = 1.040625000000001
Pressure = -48260.264010
Step reduced to 0.005
New scale = 1.0356250000000011
==============================
Iteration 3
Current scale = 1.0356250000000011
Pressure = -21836.797740
New scale = 1.0306250000000012
==============================
Iteration 4
Current scale = 1.0306250000000012
Pressure = 15351.251300
Step reduced to 0.0025
New scale = 1.0331250000000012
==============================
Iteration 5
Current scale = 1.0331250000000012
Pressure = 354.480906
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.95 K
Uncertainty = 106.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.8558330436272 106.56737334861582
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.8558330436272        106.56737334861582     
 possibilities:
 current fit
           0   2997.8558330436272        106.56737334861582     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]    energy_slope  energy_dir  diffusion [cm^2/s]  spg
------  ----------------  ----------------  -----------  -------------------  -------------  ------------  ----------  ------------------  ---
1000/1  -11.094402        0.127664          993.166401   14.488997            2580.242782    0.00000114    up          6.370e-09              
1500/1  -11.021352        0.188824          1468.967440  14.623525            2414.394481    0.00000164    up          2.230e-09              
2000/1  -10.943286        0.252718          1966.033930  14.807032            -6972.051259   0.00000193    up          4.470e-09              
2800/1  -10.836191        0.360898          2807.626950  14.866605            33550.500075   -0.00001407   down        5.080e-08              
2800/2  -10.817957        0.367412          2858.302115  14.901636            32872.187958   -0.00005885   down        1.380e-07              
2800/3  -10.828048        0.354214          2755.630715  14.876852            33720.988430   -0.00001281   down        6.440e-08              
2800/4  -10.832138        0.354088          2754.650685  14.824253            46493.631350   -0.00001836   down        3.260e-08              
3200/1  -10.230587        0.405839          3157.245700  16.340850            28730.398710   0.00003249    up          2.970e-05              
3200/2  -10.227936        0.408624          3178.915825  16.392909            17740.809844   0.00002749    up          3.860e-05              
3200/3  -10.187480        0.408471          3177.722370  16.664033            -981.746110    0.00002955    up          2.970e-05              
3200/4  -10.150618        0.408126          3175.035660  16.884727            -21935.135705  0.00002253    up          4.430e-05              
3600/1  -10.048790        0.462165          3595.437415  17.329871            -22187.223885  0.00002521    up          7.690e-05              
500/1   -11.158226        0.063241          491.985042   14.373375            -28.838959     0.00000034    up          5.910e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.72 K
Uncertainty = 106.68 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/cost_table.out
Collected 70 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 70
Total wall time                 = 29:37:34
Total seconds                  = 106654
Total GPU hours                = 29.63
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.7227566848137
STD_LMP = 106.68127993690163
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.82240833
  PBE_energy_eV_per_atom = -10.90116435
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.18684486
  PBE_energy_eV_per_atom = -173310.72870080
DH_LMP_raw_PBE = 0.63556347 eV/atom
DH_LMP_PBE = 0.54904434 eV/atom
DH_PBE = -173299.91405558 eV/atom
Cp_solid_PBE = 1.44198553e-04 eV/atom/K
Cp_liquid_PBE = 3.85413542e-04 eV/atom/K
Cp_avg_PBE = 2.16297830e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = -173299.82753645 eV/atom
MT_PBE = -946198800.40022838 K
Submitted POSCAR 
Os2
1.0
   2.7461339300000001   -0.0000000000000000    0.0000000000000000
  -1.3730669700000000    2.3782224400000000    0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.3263142200000004
Os
2
direct
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Os
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Os

Returned Output Files

No output files have been received yet.