=======================================================================================================
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:
-5.6197795800000003 -7.9475697800000003 6.4891556799999996
-2.8098912900000004 7.9475698399999999 8.1114537499999990
-10.302931470000001 2.6491899399999999 -4.8668759100000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.699 11.699 11.699 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.7745486858054116E-002 -1.3480554772724579E-002 -7.2794795584300076E-002
-6.1005902054486985E-002 5.9099420596896948E-002 1.7157910441388063E-002
4.6697911884288207E-002 6.0707284913309192E-002 -4.2028120250460911E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [66, 66]
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 = -5718.202240
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 24258.074400
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9200.885030
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5718.214150
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1736.922605
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 26721.398200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -35876.821100
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5957.887990
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 26720.012400
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 9957.052890
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 24309.573700
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -35576.502600
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5837.290580
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 24336.879100
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 8174.816490
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 25949.940600
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -31224.804000
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -5347.573360
New scale = 1.0087500000000003
==============================
Iteration 4
Current scale = 1.0087500000000003
Pressure = 23357.647300
Step reduced to 0.0025
New scale = 1.0112500000000002
==============================
Iteration 5
Current scale = 1.0112500000000002
Pressure = 8535.190627
New scale = 1.0137500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 6614.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.2489810098241
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 54135.162200
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -993.197426
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/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 = 9740.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9751.8484625266465
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 67991.421300
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = 5990.967430
New scale = 1.0437500000000002
==============================
Iteration 3
Current scale = 1.0437500000000002
Pressure = -19742.080820
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 4
Current scale = 1.0387500000000003
Pressure = -14544.829920
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = 30495.425600
Step reduced to 0.0025
New scale = 1.0362500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12784.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12764.586466192533
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
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 70188.807600
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = 41275.231800
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = 19875.994200
New scale = 1.0662500000000004
==============================
Iteration 4
Current scale = 1.0662500000000004
Pressure = -2252.098960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17742.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17685.294075462585
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
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -46368.452600
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -35256.437100
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = -23648.357797
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = -10194.211232
New scale = 1.0462500000000008
==============================
Iteration 5
Current scale = 1.0462500000000008
Pressure = 9087.840054
Step reduced to 0.0025
New scale = 1.0487500000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16682.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16631.380297016625
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
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 3062.438152
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = -7981.478710
Step reduced to 0.005
New scale = 1.0437500000000008
==============================
Iteration 2
Current scale = 1.0437500000000008
Pressure = 18270.795740
Step reduced to 0.0025
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = 25958.460700
New scale = 1.0487500000000007
==============================
Iteration 4
Current scale = 1.0487500000000007
Pressure = 1352.000577
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 5846.859467
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = -5826.009506
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 3
Current scale = 1.0537500000000009
Pressure = 14729.907671
Step reduced to 0.0025
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 13753.288797
New scale = 1.0587500000000007
==============================
Iteration 5
Current scale = 1.0587500000000007
Pressure = -14987.078220
Step reduced to 0.00125
New scale = 1.0575000000000008
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -9366.442146
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = 276.824010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0612500000000005
==============================
Iteration 1
Current scale = 1.0612500000000005
Pressure = 17730.441610
New scale = 1.0712500000000005
==============================
Iteration 2
Current scale = 1.0712500000000005
Pressure = -23397.106270
Step reduced to 0.005
New scale = 1.0662500000000006
==============================
Iteration 3
Current scale = 1.0662500000000006
Pressure = 4264.402410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = -1941.893840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12038.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4412.4154566703546 12044.256477581312
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 4 0 4
4400 2 2 4
=== 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
next job: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = 56899.469980
New scale = 1.0762500000000006
==============================
Iteration 2
Current scale = 1.0762500000000006
Pressure = 15000.249370
New scale = 1.0862500000000006
==============================
Iteration 3
Current scale = 1.0862500000000006
Pressure = 26550.711290
New scale = 1.0962500000000006
==============================
Iteration 4
Current scale = 1.0962500000000006
Pressure = 10704.553690
New scale = 1.1062500000000006
==============================
Iteration 5
Current scale = 1.1062500000000006
Pressure = 3967.773640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 3
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4376.60 K
Uncertainty = 15052.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4376.5993252079998 15058.232982696929
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 4 0 4
4400 2 2 4
5000 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
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.1062500000000006
==============================
Iteration 1
Current scale = 1.1062500000000006
Pressure = -13611.675210
Step reduced to 0.005
New scale = 1.1012500000000007
==============================
Iteration 2
Current scale = 1.1012500000000007
Pressure = -14887.159620
New scale = 1.0962500000000008
==============================
Iteration 3
Current scale = 1.0962500000000008
Pressure = 11702.547280
Step reduced to 0.0025
New scale = 1.0987500000000008
==============================
Iteration 4
Current scale = 1.0987500000000008
Pressure = 816.921830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.0987500000000008
==============================
Iteration 1
Current scale = 1.0987500000000008
Pressure = -382.177600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.0987500000000008
==============================
Iteration 1
Current scale = 1.0987500000000008
Pressure = -4051.063560
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.17 K
Uncertainty = 165.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4432.9939310827913 167.15952047554450
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 4 0 4
4400 2 2 4
5000 0 4 4
current fit
1 4432.9939310827913 167.15952047554450
possibilities:
current fit
0 4432.9939310827913 167.15952047554450
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 -9.991040 0.128871 1000.783130 12.642175 115.223836 -0.00000024 down 1.860e-08
1500/1 -9.923975 0.193629 1503.674130 12.838741 -2910.499736 0.00000056 up 8.750e-09
2000/1 -9.851064 0.255931 1987.493080 13.014874 -257.763575 -0.00000038 down 3.280e-08
2800/1 -9.727560 0.359694 2793.295280 13.325939 4851.662030 -0.00000199 down 8.420e-08
3600/1 -9.521110 0.464869 3610.053920 13.976171 -676.053820 -0.00000224 down 1.140e-07
4000/1 -9.434692 0.516609 4011.860715 14.318853 -4067.211954 -0.00000936 down 3.160e-07
4000/2 -9.442005 0.514616 3996.381155 14.268258 -2458.623490 -0.00000834 down 8.880e-08
4000/3 -9.386490 0.515875 4006.154085 14.485594 -10578.602140 -0.00000418 down 8.340e-08
4000/4 -9.369715 0.511103 3969.098445 14.608161 -14466.436321 -0.00001365 down 7.730e-07
4400/1 -8.897968 0.558085 4333.950035 16.281012 49171.741450 0.00004090 up 1.070e-04
4400/2 -9.236509 0.562310 4366.763155 15.020826 -2118.305225 -0.00000026 down 2.610e-07
4400/3 -8.868172 0.558620 4338.105465 16.532895 43859.420350 0.00004519 up 9.090e-05
4400/4 -9.161928 0.561790 4362.721215 15.253482 10045.957641 0.00000555 up 2.450e-07
500/1 -10.055743 0.064251 498.957288 12.470231 119.929709 0.00000003 up 4.810e-09
5000/1 -8.702058 0.638950 4961.927870 18.251314 12643.599629 0.00000476 up 1.200e-04
5000/2 -8.699247 0.644457 5004.693975 18.068558 14397.483253 0.00001049 up 9.980e-05
5000/3 -8.685589 0.635029 4931.475115 18.132787 16687.424305 0.00001129 up 1.520e-04
5000/4 -8.683111 0.644842 5007.685940 18.125318 19328.543365 0.00001587 up 2.080e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4431.57 K
Uncertainty = 165.03 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/cost_table.out
Collected 81 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 81
Total wall time = 19:44:20
Total seconds = 71060
Total GPU hours = 19.74
====================================
/projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps
['Zr', 'N']
elements: ['Zr', 'N']
counts: [66, 66]
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 /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.44 K
Uncertainty = 165.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4432.1657405773831 165.43641648482205
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 4 0 4
4400 2 2 4
5000 0 4 4
current fit
1 4432.1657405773831 165.43641648482205
possibilities:
current fit
0 4432.1657405773831 165.43641648482205
possibilities:
=== 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
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 8 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
4700, 4700, 4
Adaptive temp step = 100
4700
Start running job (temp, id) 4700 1000 ...
Using closest available scale or default: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = 39944.139400
New scale = 1.0762500000000006
==============================
Iteration 2
Current scale = 1.0762500000000006
Pressure = 20585.811100
New scale = 1.0862500000000006
==============================
Iteration 3
Current scale = 1.0862500000000006
Pressure = 5566.982319
New scale = 1.0962500000000006
==============================
Iteration 4
Current scale = 1.0962500000000006
Pressure = -9096.328850
Step reduced to 0.005
New scale = 1.0912500000000007
==============================
Iteration 5
Current scale = 1.0912500000000007
Pressure = 10697.265300
Step reduced to 0.0025
New scale = 1.0937500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1100 ...
Using scale from current temperature folder: 1.0937500000000007
==============================
Iteration 1
Current scale = 1.0937500000000007
Pressure = 2362.344380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1200 ...
Using scale from current temperature folder: 1.0937500000000007
==============================
Iteration 1
Current scale = 1.0937500000000007
Pressure = 9320.975140
New scale = 1.1037500000000007
==============================
Iteration 2
Current scale = 1.1037500000000007
Pressure = -15682.153320
Step reduced to 0.005
New scale = 1.0987500000000008
==============================
Iteration 3
Current scale = 1.0987500000000008
Pressure = 2142.234270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4700 1300 ...
Using scale from current temperature folder: 1.0987500000000008
==============================
Iteration 1
Current scale = 1.0987500000000008
Pressure = -5477.714910
Step reduced to 0.005
New scale = 1.0937500000000009
==============================
Iteration 2
Current scale = 1.0937500000000009
Pressure = -3353.921700
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 8
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1400 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = 23998.263400
New scale = 1.0762500000000006
==============================
Iteration 2
Current scale = 1.0762500000000006
Pressure = 6162.074610
New scale = 1.0862500000000006
==============================
Iteration 3
Current scale = 1.0862500000000006
Pressure = -25069.988200
Step reduced to 0.005
New scale = 1.0812500000000007
==============================
Iteration 4
Current scale = 1.0812500000000007
Pressure = -7968.607510
New scale = 1.0762500000000008
==============================
Iteration 5
Current scale = 1.0762500000000008
Pressure = 14521.186300
Step reduced to 0.0025
New scale = 1.0787500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1500 ...
Using scale from current temperature folder: 1.0787500000000008
==============================
Iteration 1
Current scale = 1.0787500000000008
Pressure = -24744.684540
Step reduced to 0.005
New scale = 1.0737500000000009
==============================
Iteration 2
Current scale = 1.0737500000000009
Pressure = -7121.083826
New scale = 1.068750000000001
==============================
Iteration 3
Current scale = 1.068750000000001
Pressure = -388.253077
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1600 ...
Using scale from current temperature folder: 1.068750000000001
==============================
Iteration 1
Current scale = 1.068750000000001
Pressure = 8768.715000
New scale = 1.078750000000001
==============================
Iteration 2
Current scale = 1.078750000000001
Pressure = 13605.774290
New scale = 1.088750000000001
==============================
Iteration 3
Current scale = 1.088750000000001
Pressure = -7927.136910
Step reduced to 0.005
New scale = 1.083750000000001
==============================
Iteration 4
Current scale = 1.083750000000001
Pressure = -16216.226068
New scale = 1.0787500000000012
==============================
Iteration 5
Current scale = 1.0787500000000012
Pressure = 2598.884680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1700 ...
Using scale from current temperature folder: 1.0787500000000012
==============================
Iteration 1
Current scale = 1.0787500000000012
Pressure = -11746.624650
Step reduced to 0.005
New scale = 1.0737500000000013
==============================
Iteration 2
Current scale = 1.0737500000000013
Pressure = -14043.806700
New scale = 1.0687500000000014
==============================
Iteration 3
Current scale = 1.0687500000000014
Pressure = 8185.235030
Step reduced to 0.0025
New scale = 1.0712500000000014
==============================
Iteration 4
Current scale = 1.0712500000000014
Pressure = -4115.289230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 26 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 14
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 6 | 8
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4309.49 K
Uncertainty = 89.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4309.0868655170189 89.087917945894759
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 4 0 4
4400 2 6 8
4700 0 4 4
5000 0 4 4
current fit
1 4309.0868655170189 89.087917945894759
possibilities:
current fit
0 4309.0868655170189 89.087917945894759
possibilities:
=== 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
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 16 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
4400, 4400, 16
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1800 ...
Using scale from current temperature folder: 1.0712500000000014
==============================
Iteration 1
Current scale = 1.0712500000000014
Pressure = 9754.530270
New scale = 1.0812500000000014
==============================
Iteration 2
Current scale = 1.0812500000000014
Pressure = -8977.137460
Step reduced to 0.005
New scale = 1.0762500000000015
==============================
Iteration 3
Current scale = 1.0762500000000015
Pressure = -4750.756820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1900 ...
Using scale from current temperature folder: 1.0762500000000015
==============================
Iteration 1
Current scale = 1.0762500000000015
Pressure = -19256.595463
Step reduced to 0.005
New scale = 1.0712500000000016
==============================
Iteration 2
Current scale = 1.0712500000000016
Pressure = 8847.833930
Step reduced to 0.0025
New scale = 1.0737500000000015
==============================
Iteration 3
Current scale = 1.0737500000000015
Pressure = -12933.157806
Step reduced to 0.00125
New scale = 1.0725000000000016
==============================
Iteration 4
Current scale = 1.0725000000000016
Pressure = 809.124267
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2000 ...
Using scale from current temperature folder: 1.0725000000000016
==============================
Iteration 1
Current scale = 1.0725000000000016
Pressure = -1360.002850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2100 ...
Using scale from current temperature folder: 1.0725000000000016
==============================
Iteration 1
Current scale = 1.0725000000000016
Pressure = -5400.933000
Step reduced to 0.005
New scale = 1.0675000000000017
==============================
Iteration 2
Current scale = 1.0675000000000017
Pressure = 10724.882910
Step reduced to 0.0025
New scale = 1.0700000000000016
==============================
Iteration 3
Current scale = 1.0700000000000016
Pressure = -11358.276440
Step reduced to 0.00125
New scale = 1.0687500000000016
==============================
Iteration 4
Current scale = 1.0687500000000016
Pressure = 17890.255400
Step reduced to 0.000625
New scale = 1.0693750000000017
==============================
Iteration 5
Current scale = 1.0693750000000017
Pressure = 6462.573600
New scale = 1.0700000000000018
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2200 ...
Using scale from current temperature folder: 1.0700000000000018
==============================
Iteration 1
Current scale = 1.0700000000000018
Pressure = 2459.956808
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2300 ...
Using scale from current temperature folder: 1.0700000000000018
==============================
Iteration 1
Current scale = 1.0700000000000018
Pressure = 6659.543370
New scale = 1.0800000000000018
==============================
Iteration 2
Current scale = 1.0800000000000018
Pressure = -10056.651300
Step reduced to 0.005
New scale = 1.075000000000002
==============================
Iteration 3
Current scale = 1.075000000000002
Pressure = -1857.064968
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2400 ...
Using scale from current temperature folder: 1.075000000000002
==============================
Iteration 1
Current scale = 1.075000000000002
Pressure = -13352.439679
Step reduced to 0.005
New scale = 1.070000000000002
==============================
Iteration 2
Current scale = 1.070000000000002
Pressure = 613.109680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 2500 ...
Using scale from current temperature folder: 1.070000000000002
==============================
Iteration 1
Current scale = 1.070000000000002
Pressure = -2623.112109
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 34 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 22
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 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 14 | 16
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4269.30 K
Uncertainty = 92.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4269.7155570260884 92.796895379507262
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 4 0 4
4400 2 14 16
4700 0 4 4
5000 0 4 4
current fit
1 4269.7155570260884 92.796895379507262
possibilities:
current fit
0 4269.7155570260884 92.796895379507262
possibilities:
=== 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
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 28534.080390
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = -15834.889980
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = 8261.337702
Step reduced to 0.0025
New scale = 1.0437500000000004
==============================
Iteration 4
Current scale = 1.0437500000000004
Pressure = -19504.842030
Step reduced to 0.00125
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = -22018.925280
New scale = 1.0412500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = -17523.523180
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 2
Current scale = 1.0362500000000006
Pressure = 15108.261760
Step reduced to 0.0025
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = 3347.730000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 18232.379540
New scale = 1.0487500000000005
==============================
Iteration 2
Current scale = 1.0487500000000005
Pressure = -32349.480400
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 3
Current scale = 1.0437500000000006
Pressure = -12959.862300
New scale = 1.0387500000000007
==============================
Iteration 4
Current scale = 1.0387500000000007
Pressure = -1388.601185
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5bc0bb33-212d-494f-8454-0cb8ab55fbe1/ZrN/Dir_lammps/summary.out
Collected 37 folders
Wrote phase_pred.csv
Label counts:
solid = 15
liquid = 22
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 | 4 | 0 | 4
4000 | 4 | 0 | 4
4400 | 2 | 14 | 16
4700 | 0 | 4 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4273.13 K
Uncertainty = 87.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4273.0337580059322 87.694419079670865
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 4 0 4
4400 2 14 16
4700 0 4 4
5000 0 4 4
current fit
1 4273.0337580059322 87.694419079670865
possibilities:
current fit
0 4273.0337580059322 87.694419079670865
possibilities:
=== 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
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4700.0000000000000 K
next job: 4 MD duplicate(s) at 4200.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
4700, 4700, 4
Adaptive temp step = 100
4700
4200, 4200, 4
Adaptive temp step = 100
4200
Start running job (temp, id) 4200 1000 ...
Using closest available scale or default: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -2830.861120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4200 1100 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 5921.620600
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = -12525.630803
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 3
Current scale = 1.0625000000000009
Pressure = -14022.518910
New scale = 1.057500000000001
==============================
Iteration 4
Current scale = 1.057500000000001
Pressure = -5928.113410
New scale = 1.052500000000001
==============================
Iteration 5
Current scale = 1.052500000000001
Job lease expired while running. Marked failed and abandoned.
Zr1 N1 1.0 2.8098903100000001 0.0000000000000000 1.6222919700000000 0.9366297700000000 2.6491899399999999 1.6222919700000000 0.0000000100000000 0.0000000100000000 3.2445808899999999 Zr N 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Zr 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 N
No output files have been received yet.