=======================================================================================================
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:
-8.7128000259000000 0.0000000000000000 -8.9377002716000007
-8.7128000259000000 0.0000000000000000 8.9377002716000007
0.0000000000000000 12.721799850500000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.482 12.482 12.722 90.000 90.000 91.460
In UNIT-cell, number of atoms: 4 20 56 total: 80
Inverse Matrix is:
-5.7386832994408346E-002 -5.7386832994408346E-002 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.8605229743549013E-002
-5.5942802377114340E-002 5.5942802377114340E-002 0.0000000000000000
In SUPER-cell, number of atoms: 8 40 112 total: 160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [8, 40, 112]
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 = 26767.523400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 1906.062240
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 10491.157980
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -9759.219446
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -774.843329
Converged!
Now running full trajectory...
Yttrium pentaphosphate(V)
1.0
8.7128000259 0.0000000000 0.0000000000
0.0000000000 12.7217998505 0.0000000000
0.0000000000 0.0000000000 8.9377002716
Y P O
4 20 56
Direct
0.018239999 0.250000000 0.056949999
0.981760025 0.750000000 0.943050027
0.481759995 0.750000000 0.556949973
0.518239975 0.250000000 0.443049997
0.492610008 0.417499989 0.798020005
0.507390022 0.582499981 0.201979995
0.007389992 0.582499981 0.298020005
0.992609978 0.417499989 0.701979995
0.507390022 0.917500019 0.201979995
0.492610008 0.082500011 0.798020005
0.992609978 0.082500011 0.701979995
0.007389992 0.917500019 0.298020005
0.430000007 0.250000000 0.006450000
0.569999993 0.750000000 0.993550003
0.069999993 0.750000000 0.506449997
0.930000007 0.250000000 0.493550003
0.755339980 0.432689995 0.226919994
0.244660005 0.567309976 0.773079991
0.744660020 0.567309976 0.726920009
0.255339980 0.432689995 0.273079991
0.244660005 0.932690024 0.773079991
0.755339980 0.067310005 0.226919994
0.255339980 0.067310005 0.273079991
0.744660020 0.932690024 0.726920009
0.273900002 0.250000000 0.941399992
0.726099968 0.750000000 0.058600001
0.226099998 0.750000000 0.441399992
0.773900032 0.250000000 0.558600008
0.526499987 0.347000003 0.935400009
0.473500013 0.652999997 0.064599998
0.973500013 0.652999997 0.435400009
0.026499987 0.347000003 0.564599991
0.473500013 0.847000003 0.064599998
0.526499987 0.152999997 0.935400009
0.026499987 0.152999997 0.564599991
0.973500013 0.847000003 0.435400009
0.961799979 0.250000000 0.333200008
0.038199998 0.750000000 0.666800022
0.538200021 0.750000000 0.833199978
0.461800009 0.250000000 0.166799992
0.824400008 0.373199999 0.103500001
0.175600007 0.626800001 0.896499991
0.675599992 0.626800001 0.603500009
0.324400008 0.373199999 0.396499991
0.175600007 0.873199999 0.896499991
0.824400008 0.126800001 0.103500001
0.324400008 0.126800001 0.396499991
0.675599992 0.873199999 0.603500009
0.614600003 0.505100012 0.819599986
0.385399997 0.494899988 0.180399999
0.885399997 0.494899988 0.319599986
0.114600003 0.505100012 0.680400014
0.385399997 0.005100012 0.180399999
0.614600003 0.994899988 0.819599986
0.114600003 0.994899988 0.680400014
0.885399997 0.005100012 0.319599986
0.156700000 0.383599997 0.159799993
0.843299985 0.616400003 0.840200007
0.343299985 0.616400003 0.659799993
0.656700015 0.383599997 0.340200007
0.843299985 0.883599997 0.840200007
0.156700000 0.116400003 0.159799993
0.656700015 0.116400003 0.340200007
0.343299985 0.883599997 0.659799993
0.337399989 0.470400006 0.844799995
0.662600040 0.529600024 0.155200005
0.162600011 0.529600024 0.344799995
0.837399960 0.470400006 0.655200005
0.662600040 0.970399976 0.155200005
0.337399989 0.029599994 0.844799995
0.837399960 0.029599994 0.655200005
0.162600011 0.970399976 0.344799995
0.993399978 0.364899993 0.846599996
0.006600000 0.635100007 0.153400004
0.506600022 0.635100007 0.346599996
0.493400007 0.364899993 0.653400004
0.006600000 0.864899993 0.153400004
0.993399978 0.135100007 0.846599996
0.493400007 0.135100007 0.653400004
0.506600022 0.864899993 0.346599996
=======================================================================================================
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:
-8.7128000259000000 0.0000000000000000 -8.9377002716000007
-8.7128000259000000 0.0000000000000000 8.9377002716000007
0.0000000000000000 12.721799850500000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.482 12.482 12.722 90.000 90.000 91.460
In UNIT-cell, number of atoms: 4 20 56 total: 80
Inverse Matrix is:
-5.7386832994408346E-002 -5.7386832994408346E-002 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.8605229743549013E-002
-5.5942802377114340E-002 5.5942802377114340E-002 0.0000000000000000
In SUPER-cell, number of atoms: 8 40 112 total: 160
POSCAR_STRCT atoms = 160
Accepted radius = 11 with 160 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [8, 40, 112]
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 = 26767.523400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 1906.062240
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 10491.157980
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -9759.219446
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -774.843329
Converged!
Now running full trajectory...
SLUSCHI_MLP=Allegro-OAM-L SLUSCHI_CONDA_ENV=chgnet Tue Jun 23 19:25:04 2026 +-----------------------------------------------------------------------------------------+ | NVIDIA-SMI 595.71.05 Driver Version: 595.71.05 CUDA Version: 13.2 | +-----------------------------------------+------------------------+----------------------+ | 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 29C P0 62W / 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=Allegro-OAM-L /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/POSCAR POSCAR None /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/POSCAR_Y4P20O56 POSCAR_Y4P20O56 <re.Match object; span=(0, 15), match='POSCAR_Y4P20O56'> /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/job.json job.json None /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/jobsub_gpu_sol jobsub_gpu_sol None /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/slurm.56928080.err slurm.56928080.err None /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/slurm.56928080.out slurm.56928080.out None /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/submit_stderr.log submit_stderr.log None /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/submit_stdout.log submit_stdout.log None Preparing /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56 from POSCAR_Y4P20O56 Selected MLP: Allegro-OAM-L Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps Done: /data/qhong7/qhong7/sluschi_auto/747b3460-7a21-464f-8539-7db44b8854c0/Y4P20O56 All jobs processed. launch_sluschi.py finished. Monitoring FlagStop.out...
sbatch: Default cpus_per_task applied: 1 sbatch: Default min_mem_per_node applied for GPU: 24000 MB
56928080