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Job 89e49e95-a39f-43c3-a7d7-2d9b38129b1d

Job Information

Name
Cu
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-30
Status
Completed
Worker
sol-login02-664642
Created
20260517 07:58:55
Updated
20260622 14:33:39

Melting Temperature

uMLIP: 1187 +/- 34 K
PBE Correction: 1184 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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
  -5.8419183200000004        8.2617242399999995       -10.118499800000000     
  -11.683840640000000       -8.2617242399999995       -3.9999999756901161E-008
  -5.8419183200000004        8.2617242399999995        10.118499800000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.310    14.310    14.310    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -2.8529434825881141E-002  -5.7058869877324843E-002  -2.8529435051443706E-002
   4.0346707581641453E-002  -4.0346693689069457E-002   4.0346707422144711E-002
  -4.9414439875761024E-002   0.0000000000000000        4.9414439875761024E-002
In SUPER-cell, number of atoms:  256 total:  256
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [256]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 48930.656600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 15128.497760
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -14178.272850
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -109.319227
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 40940.485300
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 12840.191147
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -12235.133851
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 326.927924
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 33058.837400
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 10792.809951
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -9666.722860
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -401.769559
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 29236.987530
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 11121.134230
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -1961.108881
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/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 = 7599.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7603.9534223331093
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
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 21730.018930
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -1534.991718
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7610.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7622.0046641289782
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 8745.751620
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -13744.903317
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -2587.248370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/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
    1125 |        1 |        0 |        1
    1250 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1154.40 K
Uncertainty = 7353.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7404.6863334841291
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
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
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -512.370937
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -1017.779948
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 556.922051
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -4197.093255
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -1771.837590
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [256]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        0 |        2 |        2
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1195.47 K
Uncertainty = 50.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1195.2951718386203 51.218742456768446
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0 2 2
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -1664.955070
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -1771.841540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1187.15 K
Uncertainty = 33.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1187.0048483563996 33.749755151416394
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1187.0048483563996        33.749755151416394     
 possibilities:
 current fit
           0   1187.0048483563996        33.749755151416394     
 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  -3.955583         0.128796          998.361506   12.664733            12450.692350  -0.00000342   down        1.130e-07                      
1125/1  -3.941759         0.145799          1130.158315  12.788694            8343.165120   -0.00000939   down        6.760e-08           P1 (1)     
1125/2  -3.923115         0.145162          1125.221675  12.919129            5165.920619   -0.00001000   down        3.220e-07                      
1125/3  -3.934235         0.145632          1128.862635  12.816902            9157.287000   -0.00000798   down        6.480e-07           P1 (1)     
1125/4  -3.943794         0.144860          1122.877145  12.719914            13541.089065  -0.00000775   down        2.550e-08           P1 (1)     
1250/1  -3.829359         0.161486          1251.751885  13.472642            1546.815652   -0.00000048   down        8.890e-06           P1 (1)     
1250/2  -3.879662         0.163321          1265.978880  13.281031            -5685.012747  -0.00000787   down        4.080e-06           P1 (1)     
1250/3  -3.828192         0.161566          1252.372195  13.449214            3626.566815   0.00000129    up          1.000e-05           P1 (1)     
1250/4  -3.837567         0.161473          1251.655650  13.373724            5678.288587   0.00000032    up          1.030e-05           P1 (1)     
1500/1  -3.735488         0.192926          1495.459435  14.172522            -4692.506642  0.00000404    up          3.290e-05           P1 (1)     
2000/1  -3.633206         0.255723          1982.234405  14.912873            -968.376699   0.00000433    up          1.070e-04           P1 (1)     
500/1   -4.031767         0.064179          497.478342   12.479602            -8505.120510  0.00000090    up          2.850e-08           Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1125 |        4 |        0 |        4
    1250 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1187.03 K
Uncertainty = 33.71 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/89e49e95-a39f-43c3-a7d7-2d9b38129b1d/Cu/Dir_lammps/cost_table.out
Collected 38 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 38
Total wall time                 = 29:03:35
Total seconds                  = 104615
Total GPU hours                = 29.06
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1187.0289730767531
STD_LMP = 33.70549707308949
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.93680752
  PBE_energy_eV_per_atom = -3.56927736
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.84848716
  PBE_energy_eV_per_atom = -3.48114102
DH_LMP_raw_PBE = 0.08832036 eV/atom
DH_LMP_PBE = 0.06232142 eV/atom
DH_PBE = 0.06213739 eV/atom
Cp_solid_PBE = 1.44384821e-04 eV/atom/K
Cp_liquid_PBE = 2.71598214e-04 eV/atom/K
Cp_avg_PBE = 2.07991518e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.08813633 eV/atom
MT_PBE = 1183.52382164 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.