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Job 818417bc-9230-4880-87c7-54a7757ce42e

Job Information

Name
Cu
MLP
MatterSim-v1.0.0-5M
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: P1 (1) tol=1.0: None Symmetrized lattice: [[1.13362948e+01 0.00000000e+00 0.00000000e+00] [7.12666672e-16 1.16387300e+01 0.00000000e+00] [1.42486536e-15 1.42486536e-15 2.32698172e+01]]
Materials Project
mp-aaaaaabe
Status
Completed
Worker
sc020-3008283
Created
20260810 12:01:46
Updated
20260813 15:43:21

Melting Temperature

uMLIP: 1250 +/- 35 K
PBE Correction: 1161 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:
   4.3814397400000002        0.0000000000000000       -10.118499790000001     
   9.4931187700000006       -4.1308621199999997        3.7944374399999998     
  -3.6512014500000003       -10.327155299999999       -1.2648124999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.026    11.026    11.026    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.3162420292430300E-002   7.8029223686747626E-002  -3.1211689474699052E-002
  -1.3793796736934860E-003  -3.1725625182295970E-002  -8.4141836881366117E-002
  -8.4469127992753884E-002   3.3787651197101552E-002  -1.3515060478840622E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
solid atom IDs: 1:117
liquid atom IDs: 118:234
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 = 23217.506900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -12701.128200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 4405.512650
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 63788.852100
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 26154.787500
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -5270.954596
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 9363.127890
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = 2020.218481
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 40146.270100
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 12013.383610
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -11380.269330
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -1411.406290
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 27327.625600
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 4098.179902
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7600.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7596.8077292394328
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 21459.197510
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -8252.503236
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 7325.770800
Step reduced to 0.0025
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -610.111307
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.99 K
Uncertainty = 7331.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7343.0083850600540
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -7749.599557
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 3537.685280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.68 K
Uncertainty = 7358.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7347.0394730672788
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1519.533503
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 628.573670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2329.257293
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 3957.841600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 351.350330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 874.495510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1140.28 K
Uncertainty = 228.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1139.5654621664237 228.24770178985685
500 1 0 1
1000 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 12687.822040
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -14766.764960
Step reduced to 0.005
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -2523.707925
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        1 |        0 |        1
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1216.77 K
Uncertainty = 100.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1217.2153579534458 99.787174654026202
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 47.898405
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1849.604094
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4751.389744
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1249.51 K
Uncertainty = 34.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1249.5757845970616 34.944983885282497
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1249.5757845970616        34.944983885282497     
 possibilities:
 current fit
           0   1249.5757845970616        34.944983885282497     
 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  -3.945019         0.128482          998.247704   12.450288            11269.210860  -0.00000281   down        1.000e-06           P1 (1)
1125/1  -3.926626         0.145460          1130.156885  12.529149            12682.349275  -0.00000406   down        9.100e-07           P1 (1)
1125/2  -3.942788         0.144660          1123.944360  12.443527            13879.460445  -0.00000979   down        3.380e-07           P1 (1)
1125/3  -3.944169         0.144401          1121.925935  12.455404            11572.421300  -0.00000221   down        3.230e-08           P1 (1)
1125/4  -3.945163         0.145338          1129.207010  12.448965            11718.786370  -0.00000255   down        6.610e-08           P1 (1)
1250/1  -3.926262         0.161063          1251.384195  12.515001            14664.712250  -0.00000453   down        1.020e-07           P1 (1)
1250/2  -3.922873         0.160070          1243.671535  12.535392            13841.507500  -0.00000735   down        4.880e-08           P1 (1)
1250/3  -3.798850         0.160886          1250.006820  13.286868            -1552.836163  0.00000357    up          1.590e-05           P1 (1)
1250/4  -3.797143         0.157366          1222.662300  13.276128            -42.777170    0.00000399    up          2.090e-05           P1 (1)
1375/1  -3.774985         0.177566          1379.605970  13.389883            1482.579293   0.00000503    up          2.640e-05           P1 (1)
1375/2  -3.762110         0.177598          1379.856565  13.551799            -6130.889208  0.00000488    up          3.940e-05           P1 (1)
1375/3  -3.773205         0.176645          1372.447030  13.333448            7531.948055   0.00000883    up          3.290e-05           P1 (1)
1375/4  -3.764456         0.179655          1395.835770  13.569051            -7065.626975  0.00000331    up          3.570e-05           P1 (1)
1500/1  -3.731374         0.191824          1490.385570  13.774597            -9468.489915  0.00000315    up          4.490e-05           P1 (1)
2000/1  -3.625857         0.256393          1992.052805  14.500781            -7208.202608  0.00000718    up          7.800e-05           P1 (1)
500/1   -4.032938         0.065396          508.096401   12.158605            -1827.365138  -0.00000017   down        5.280e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        2 |        2 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1249.58 K
Uncertainty = 34.86 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 48
Total wall time                 = 2:43:02
Total seconds                  = 9782
Total GPU hours                = 2.72
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1249.5752658423414
STD_LMP = 34.85582406188043
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.93081160
  PBE_energy_eV_per_atom = -3.56580615
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.77565276
  PBE_energy_eV_per_atom = -3.41948879
DH_LMP_raw_PBE = 0.15515884 eV/atom
DH_LMP_PBE = 0.12464075 eV/atom
DH_PBE = 0.11579927 eV/atom
Cp_solid_PBE = 1.53268537e-04 eV/atom/K
Cp_liquid_PBE = 2.12948575e-04 eV/atom/K
Cp_avg_PBE = 1.83108556e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.14631737 eV/atom
MT_PBE = 1160.93583976 K
Submitted POSCAR 
Cu1
1.0
   2.1907198700000001    0.0000000000000000    1.2648124800000000
   0.7302402900000000    2.0654310599999999    1.2648124800000000
  -0.0000000000000000   -0.0000000000000000    2.5296249500000001
Cu
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Cu

Returned Output Files

No output files have been received yet.