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Job 20f0c111-aaa5-4ef9-a42c-385f6fba6055

Job Information

Name
Hf2CN
MLP
MatterSim-v1.0.0-5M
Space group
Pm (6)
Materials Project
Hf2CN
Status
Running
Worker
sc007-608694
Created
20261015 20:52:41
Updated
20261015 22:25:49

Melting Temperature

uMLIP: 4147 +/- 16644 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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:
   6.8594984508450008        6.8594984508450008        0.0000000000000000     
   9.1459979344610005       -9.1459979344610005        0.0000000000000000     
   2.2864994836150001       -2.2864994836150001       -9.1459979344610005     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     9.701    12.934     9.701    70.529    90.000    90.000
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   7.2891626637572399E-002   5.4668719978173325E-002   0.0000000000000000     
   7.2891626637572399E-002  -5.4668719978173325E-002   0.0000000000000000     
   0.0000000000000000        2.7334359989083672E-002 -0.10933743995634665     
In SUPER-cell, number of atoms:   48   24   24 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/Hf16C8N8/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [48, 24, 24]
solid atom IDs: 1:96
liquid atom IDs: 97:192
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -4788.88183
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 18091.5642
Pressure trial 2: scale=1.01
Pressure = -41955.2168
Pressure trial 3: scale=1.0050000000000001
Pressure = -12965.78718
Pressure trial 4: scale=1.0000000000000002
Pressure = 18091.0445
Pressure trial 5: scale=1.0025000000000002
Pressure = 2223.009423
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 31753.8305
Pressure trial 2: scale=1.0125000000000002
Pressure = -28134.3399
Pressure trial 3: scale=1.0075000000000003
Pressure = -1272.98302
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0075000000000003
Pressure = 43840.2415
Pressure trial 2: scale=1.0175000000000003
Pressure = -4632.986912
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6604.1286126152208
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0175000000000003
Pressure = 109819.761
Pressure trial 2: scale=1.0275000000000003
Pressure = 73983.3721
Pressure trial 3: scale=1.0375000000000003
Pressure = 11939.41565
Pressure trial 4: scale=1.0475000000000003
Pressure = -25247.2931
Pressure trial 5: scale=1.0425000000000004
Pressure = 5816.9773
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9732.8579213329485
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0425000000000004
Pressure = 66088.5542
Pressure trial 2: scale=1.0525000000000004
Pressure = 23524.0427
Pressure trial 3: scale=1.0625000000000004
Pressure = -1499.78071
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12779.694269778051
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0625000000000004
Pressure = 31845.4191
Pressure trial 2: scale=1.0725000000000005
Pressure = 3797.29216
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17726.348124332933
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0725000000000005
Pressure = -8880.31528
Pressure trial 2: scale=1.0675000000000006
Pressure = 6656.674701
Pressure trial 3: scale=1.0700000000000005
Pressure = 13344.37197
Pressure trial 4: scale=1.0725000000000005
Pressure = -16169.9905
Pressure trial 5: scale=1.0712500000000005
Pressure = -15194.940684
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16643.531174563450
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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0712500000000005
Pressure = -9802.86642
Pressure trial 2: scale=1.0662500000000006
Pressure = 7211.33964
Pressure trial 3: scale=1.0687500000000005
Pressure = -9131.94215
Pressure trial 4: scale=1.0675000000000006
Pressure = 10354.805592
Pressure trial 5: scale=1.0681250000000007
Pressure = -16927.305965
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0681250000000007
Pressure = 2223.37922
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0681250000000007
Pressure = 1553.90412
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/2, step_param=1100
Pressure trial 1: scale=1.0725000000000005
Pressure = 12047.81709
Pressure trial 2: scale=1.0825000000000005
Submitted POSCAR 
Hf2CN | ATAT B1 SQS; full M; C0.5N0.5 anions
1.0
-2.286499483615 2.286499483615 9.145997934461
-2.286499483615 -2.286499483615 0.000000000000
9.145997934461 -9.145997934461 0.000000000000
Hf C N
16 8 8
Direct
0.250000000000 0.500000000000 0.187500000000
0.250000000000 0.500000000000 0.437500000000
0.250000000000 0.500000000000 0.687500000000
0.250000000000 0.500000000000 0.937500000000
0.750000000000 0.500000000000 0.312500000000
0.000000000000 0.000000000000 0.250000000000
0.750000000000 0.500000000000 0.562500000000
0.000000000000 0.000000000000 0.500000000000
0.750000000000 0.500000000000 0.812500000000
0.000000000000 0.000000000000 0.750000000000
0.750000000000 0.500000000000 0.062500000000
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.000000000000 0.125000000000
0.500000000000 0.000000000000 0.375000000000
0.500000000000 0.000000000000 0.625000000000
0.500000000000 0.000000000000 0.875000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.500000000000
0.000000000000 0.500000000000 0.375000000000
0.250000000000 0.000000000000 0.562500000000
0.250000000000 0.000000000000 0.812500000000
0.000000000000 0.500000000000 0.125000000000
0.750000000000 0.000000000000 0.187500000000
0.750000000000 0.000000000000 0.937500000000
0.500000000000 0.500000000000 0.750000000000
0.500000000000 0.500000000000 0.000000000000
0.250000000000 0.000000000000 0.312500000000
0.000000000000 0.500000000000 0.625000000000
0.000000000000 0.500000000000 0.875000000000
0.250000000000 0.000000000000 0.062500000000
0.750000000000 0.000000000000 0.437500000000
0.750000000000 0.000000000000 0.687500000000

Returned Output Files

Hf16C8N8/SLUSCHI.out 
st
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 18091.5642
Pressure trial 2: scale=1.01
Pressure = -41955.2168
Pressure trial 3: scale=1.0050000000000001
Pressure = -12965.78718
Pressure trial 4: scale=1.0000000000000002
Pressure = 18091.0445
Pressure trial 5: scale=1.0025000000000002
Pressure = 2223.009423
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 31753.8305
Pressure trial 2: scale=1.0125000000000002
Pressure = -28134.3399
Pressure trial 3: scale=1.0075000000000003
Pressure = -1272.98302
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0075000000000003
Pressure = 43840.2415
Pressure trial 2: scale=1.0175000000000003
Pressure = -4632.986912
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6604.1286126152208
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0175000000000003
Pressure = 109819.761
Pressure trial 2: scale=1.0275000000000003
Pressure = 73983.3721
Pressure trial 3: scale=1.0375000000000003
Pressure = 11939.41565
Pressure trial 4: scale=1.0475000000000003
Pressure = -25247.2931
Pressure trial 5: scale=1.0425000000000004
Pressure = 5816.9773
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9732.8579213329485
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0425000000000004
Pressure = 66088.5542
Pressure trial 2: scale=1.0525000000000004
Pressure = 23524.0427
Pressure trial 3: scale=1.0625000000000004
Pressure = -1499.78071
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12779.694269778051
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0625000000000004
Pressure = 31845.4191
Pressure trial 2: scale=1.0725000000000005
Pressure = 3797.29216
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17726.348124332933
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0725000000000005
Pressure = -8880.31528
Pressure trial 2: scale=1.0675000000000006
Pressure = 6656.674701
Pressure trial 3: scale=1.0700000000000005
Pressure = 13344.37197
Pressure trial 4: scale=1.0725000000000005
Pressure = -16169.9905
Pressure trial 5: scale=1.0712500000000005
Pressure = -15194.940684
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16643.531174563450
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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0712500000000005
Pressure = -9802.86642
Pressure trial 2: scale=1.0662500000000006
Pressure = 7211.33964
Pressure trial 3: scale=1.0687500000000005
Pressure = -9131.94215
Pressure trial 4: scale=1.0675000000000006
Pressure = 10354.805592
Pressure trial 5: scale=1.0681250000000007
Pressure = -16927.305965
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0681250000000007
Pressure = 2223.37922
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0681250000000007
Pressure = 1553.90412
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4400, 4400, 4
Adaptive temp step = 100
4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/2, step_param=1100
Pressure trial 1: scale=1.0725000000000005
Pressure = 12047.81709
Pressure trial 2: scale=1.0825000000000005
slurm.65731797.out 
SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 20:52:51 2026       
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 615.71.09              KMD Version: 615.71.09     CUDA UMD Version: 13.4     |
+-----------------------------------------+------------------------+----------------------+
| GPU  Name                 Persistence-M | Bus-Id          Disp.A | Volatile Uncorr. ECC |
| Fan  Temp   Perf          Pwr:Usage/Cap |           Memory-Usage | GPU-Util  Compute M. |
|                                         |                        |               MIG M. |
|=========================================+========================+======================|
|   0  NVIDIA A100-SXM4-80GB          On  |   00000000:01:00.0 Off |                    0 |
| N/A   46C    P0            119W /  500W |       0MiB /  81920MiB |      0%      Default |
|                                         |                        |             Disabled |
+-----------------------------------------+------------------------+----------------------+

+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|  No running processes found                                                             |
+-----------------------------------------------------------------------------------------+
SLUSCHI_MLP=MatterSim-v1.0.0-5M
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/POSCAR_Hf16C8N8
POSCAR_Hf16C8N8
<re.Match object; span=(0, 15), match='POSCAR_Hf16C8N8'>
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/slurm.65731797.err
slurm.65731797.err
None
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/slurm.65731797.out
slurm.65731797.out
None
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/Hf16C8N8 from POSCAR_Hf16C8N8
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/20f0c111-aaa5-4ef9-a42c-385f6fba6055/Hf16C8N8
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...
submit_stderr.log 
sbatch: Default cpus_per_task applied: 1
sbatch: Default memory applied: 24000 MB per GPU
submit_stdout.log 
65731797