Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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 = 7
*** Generate a supercell from the current unitcell ***
The supercell is:
-3.4220150000000000 0.0000000000000000 5.9271020000000005
2.2813420000000000 6.4526120000000002 1.9999999985031991E-006
-5.7033589999999998 3.2263060000000001 -1.9757019999999992
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
6.844 6.844 6.844 80.406 80.406 99.594
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-4.1746540407121252E-002 6.2619736655795274E-002 -0.12523947331159055
1.4759580578717348E-002 0.13283657725447132 4.4278846324208358E-002
0.14461413225699929 3.6153533064249822E-002 -7.2307066128499645E-002
In SUPER-cell, number of atoms: 7 7 total: 14
POSCAR_STRCT atoms = 14
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [7, 7]
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 = 21252.647200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14036.982520
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7099.947140
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 1186.496003
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 15212.320750
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 8680.315040
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 4533.380790
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 20554.509300
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 16412.959680
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 11943.932657
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 8471.273990
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 9440.947090
New scale = 1.1
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 14890.569300
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 12474.499370
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 11772.083380
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 9070.216410
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 7160.154897
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/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 = 7597.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7610.5459720949784
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 9701.876150
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5915.302935
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 2447.337512
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/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 = 7602.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7609.4178290228738
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
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7345.519170
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 4178.351570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/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 = 7390.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7381.0067533098963
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
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 4103.038336
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 8270.084980
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5670.237490
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 3124.545120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4272.212660
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2118.008630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5783.611650
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 1685.686860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2446.822485
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/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 | 3 | 1 | 4
1250 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1184.41 K
Uncertainty = 3351.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1184.4100810000000 3353.5565060949102
500 1 0 1
1000 1 0 1
1125 3 1 4
1250 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 8394.386030
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 4158.524126
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3565.187378
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3270.863180
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = -6443.029843
Step reduced to 0.005
New scale = 1.0950000000000002
==============================
Iteration 2
Current scale = 1.0950000000000002
Pressure = -3385.519997
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1221.42 K
Uncertainty = 124.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1222.6642861299413 126.90674938255079
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0950000000000002
==============================
Iteration 1
Current scale = 1.0950000000000002
Pressure = -787.664083
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0950000000000002
==============================
Iteration 1
Current scale = 1.0950000000000002
Pressure = 4625.065400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0950000000000002
==============================
Iteration 1
Current scale = 1.0950000000000002
Pressure = 4091.356010
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1182.96 K
Uncertainty = 48.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1183.3007281268319 48.975023602338879
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1183.3007281268319 48.975023602338879
possibilities:
current fit
1 1182.7850868290689 48.855077983652983
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 -3.224631 0.124677 1000.265943 27.956310 -1963.361832 0.00000284 up 4.180e-07 P1 (1)
1000/2 -3.225832 0.123852 993.651994 27.869480 -1730.509371 0.00000219 up 1.250e-06 P1 (1)
1000/3 -3.225263 0.122490 982.720698 27.855578 -231.954849 0.00000030 up 1.450e-06 P1 (1)
1000/4 -3.223865 0.123489 990.736042 27.859418 -1479.985027 0.00000124 up 5.880e-07 P1 (1)
1125/1 -3.195281 0.139767 1121.333392 28.784587 59.079291 0.00000513 up 4.240e-08 P1 (1)
1125/2 -3.202087 0.141932 1138.698039 28.596937 -13.708728 0.00000163 up 7.080e-07 P1 (1)
1125/3 -3.177718 0.140728 1129.040478 29.660698 61.189323 0.00000213 up 4.290e-06 P1 (1)
1125/4 -3.200030 0.139795 1121.555832 28.654744 1995.435844 0.00000241 up 3.130e-07 P1 (1)
1250/1 -3.120052 0.149177 1196.824087 30.007602 10016.780670 0.00001626 up 8.280e-05 P1 (1)
1250/2 -3.159510 0.149500 1199.422303 29.690614 1501.430563 0.00000531 up 2.980e-06 P1 (1)
1250/3 -3.130735 0.154586 1240.221132 31.095115 3045.068729 0.00000526 up 1.830e-05 P1 (1)
1250/4 -3.124691 0.145697 1168.906107 29.874419 7738.732054 0.00001245 up 9.220e-05 P1 (1)
1375/1 -3.090515 0.168101 1348.652225 32.973433 6087.178596 0.00000570 up 9.030e-05 P1 (1)
1375/2 -3.089423 0.168832 1354.516825 33.049649 3049.567372 0.00000232 up 1.350e-05 P1 (1)
1375/3 -3.088407 0.167592 1344.564565 33.507029 2651.222415 0.00000599 up 4.620e-05 P1 (1)
1375/4 -3.088636 0.170228 1365.720675 33.086321 5315.171495 0.00000468 up 1.390e-04 P1 (1)
1500/1 -3.070820 0.185760 1490.327805 34.503690 3706.857953 0.00000290 up 2.590e-04 P1 (1)
2000/1 -2.992662 0.248396 1992.848485 37.586753 5831.326695 0.00000328 up 2.130e-04 P1 (1)
500/1 -3.316357 0.061453 493.029255 25.146837 -1324.361625 0.00000074 up 1.350e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1182.90 K
Uncertainty = 48.85 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 59
Total wall time = 1:39:07
Total seconds = 5947
Total GPU hours = 1.65
====================================
/data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [7, 7]
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/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1183.01 K
Uncertainty = 48.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1183.1031712898841 48.997340573360546
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1183.1031712898841 48.997340573360546
possibilities:
current fit
1 1183.0117379704927 48.593788832793862
possibilities:
500.00000000000000 2 0 2
1 1182.8602253477484 48.832209865266421
1000.0000000000000 8 0 8
1 1188.6215125838489 42.619634487090877
1000.0000000000000 7 1 8
1 1166.7220518391048 64.689014805780687
1125.0000000000000 6 2 8
1 1185.9953849909357 42.826300694831694
1125.0000000000000 5 3 8
1 1163.1854746335555 47.051442034503992
1250.0000000000000 2 6 8
1 1180.4759211356741 43.415879247229533
1250.0000000000000 3 5 8
1 1202.6822187833304 50.405481642058703
1375.0000000000000 0 8 8
1 1176.3495570220239 41.276204844333627
1375.0000000000000 1 7 8
1 1193.9220665050307 58.003841146616601
1500.0000000000000 0 2 2
1 1182.1490550364838 46.700733503471930
1500.0000000000000 0 2 2
1 1181.7074592558574 46.595264526925412
2000.0000000000000 0 2 2
1 1182.5979962275892 48.075159536376589
750.00000000000000 4 0 4
1 1183.5048963538284 47.701210114323416
1062.5000000000000 3 1 4
1 1172.9922314745863 51.016505252628257
1187.5000000000000 2 2 4
1 1184.4663800294993 42.170197832289347
1312.5000000000000 0 4 4
1 1171.9105571482285 39.271311368744733
1437.5000000000000 0 4 4
1 1178.6924341016606 42.535675339255590
1750.0000000000000 0 4 4
1 1181.4286410661814 45.596946798631357
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1312.5000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1312, 1312, 4
Adaptive temp step = 100
1312
Start running job (temp, id) 1312 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 274.263561
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1890.665474
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 8273.783550
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 3210.274750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1312 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 2369.090010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1171.77 K
Uncertainty = 39.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1172.0603602872538 39.433491746101339
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1172.0603602872538 39.433491746101339
possibilities:
current fit
1 1171.8277223332486 39.500095207780753
possibilities:
500.00000000000000 2 0 2
1 1172.0019960413126 39.438936297906309
1000.0000000000000 8 0 8
1 1177.0584109329898 35.010991301010343
1000.0000000000000 7 1 8
1 1144.4474993642991 45.454155021786740
1125.0000000000000 6 2 8
1 1173.4908676795455 32.152794602462158
1125.0000000000000 5 3 8
1 1152.9990967670003 35.539367352878578
1250.0000000000000 2 6 8
1 1174.8048213979127 37.950243614597269
1250.0000000000000 3 5 8
1 1191.2078436895888 39.688303783448426
1312.0000000000000 0 8 8
1 1167.9235942567386 36.099522954462962
1312.0000000000000 1 7 8
1 1179.3698218610609 43.060896257361350
1375.0000000000000 0 8 8
1 1170.5063347913583 37.147938964769104
1375.0000000000000 0 8 8
1 1170.6037337252710 37.196683441113137
1500.0000000000000 0 2 2
1 1171.8010787709152 38.956769918567922
1500.0000000000000 0 2 2
1 1171.9297898650809 38.984733494620578
2000.0000000000000 0 2 2
1 1171.9293162370977 39.293499686975018
750.00000000000000 4 0 4
1 1172.0283552271535 38.848713944425008
1062.5000000000000 3 1 4
1 1157.2753574804663 37.903982005431565
1187.5000000000000 2 2 4
1 1176.4368982020471 33.209438441895536
1281.0000000000000 0 4 4
1 1164.7742627140849 35.542620278156967
1343.5000000000000 0 4 4
1 1169.2853746289502 36.780961641751794
1437.5000000000000 0 4 4
1 1171.2280194381685 37.890486754273986
1750.0000000000000 0 4 4
1 1171.9877332575779 38.872987952519161
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1312.0000000000000 K
next job: 8 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1312, 1312, 4
Adaptive temp step = 100
1312
1125, 1125, 8
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 701.510571
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -2067.291816
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -1448.373293
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 166.739650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 5 | 8
1250 | 1 | 3 | 4
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1108.01 K
Uncertainty = 45.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1107.8630112971280 45.243252873755537
500 1 0 1
1000 4 0 4
1125 3 5 8
1250 1 3 4
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1107.8630112971280 45.243252873755537
possibilities:
current fit
1 1107.6697611972399 45.265701766965080
possibilities:
500.00000000000000 2 0 2
1 1107.9159602515424 45.088975248968758
1000.0000000000000 8 0 8
1 1123.0904091563712 31.393134184796761
1000.0000000000000 5 3 8
1 1007.9841616210804 113.54561163993928
1125.0000000000000 6 10 16
1 1098.7104762736176 39.900657922638210
1125.0000000000000 10 6 16
1 1153.4643087592617 28.424303098428950
1250.0000000000000 2 6 8
1 1108.8761768151273 50.463610012520753
1250.0000000000000 1 7 8
1 1105.0500557966250 38.672402558120922
1312.0000000000000 0 8 8
1 1107.3627533804440 39.543203609702800
1312.0000000000000 1 7 8
1 1106.0683322470793 58.489604459541475
1375.0000000000000 0 8 8
1 1108.7381683443855 39.916867325225851
1375.0000000000000 0 8 8
1 1108.8419094751678 39.938204926587986
1500.0000000000000 0 2 2
1 1108.2691307755263 43.890429018145660
1500.0000000000000 0 2 2
1 1108.1968487056456 44.189684280799916
2000.0000000000000 0 2 2
1 1108.3275218326401 44.756330598395060
750.00000000000000 4 0 4
1 1110.7287570693761 40.357525142541384
1062.5000000000000 2 2 4
1 1092.3180063018333 44.535117145244932
1187.5000000000000 1 3 4
1 1106.7603954791755 44.192929423463461
1281.0000000000000 0 4 4
1 1106.5318768181478 39.140659205118737
1343.5000000000000 0 4 4
1 1108.3923173814139 39.552030361280480
1437.5000000000000 0 4 4
1 1109.0420115306026 40.813548286253592
1750.0000000000000 0 4 4
1 1109.0259508985043 42.215017361738731
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1312.0000000000000 K
next job: 8 MD duplicate(s) at 1000.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1312, 1312, 4
Adaptive temp step = 100
1312
1000, 1000, 8
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1400 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3111.282426
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 362.659288
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3055.167248
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2192.697509
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 18
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 8 | 0 | 8
1125 | 3 | 5 | 8
1250 | 1 | 3 | 4
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1123.15 K
Uncertainty = 31.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1123.1220598028644 31.182286169736418
500 1 0 1
1000 8 0 8
1125 3 5 8
1250 1 3 4
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1123.1220598028644 31.182286169736418
possibilities:
current fit
1 1123.2968608404149 31.199223470020343
possibilities:
500.00000000000000 2 0 2
1 1123.0071604344221 31.140040519559037
1000.0000000000000 16 0 16
1 1131.1146478246203 26.601211531825491
1000.0000000000000 11 5 16
1 1061.2798054133382 47.756864899478671
1125.0000000000000 6 10 16
1 1113.1339826219421 25.345978635470939
1125.0000000000000 10 6 16
1 1155.7032771651202 25.738517456722867
1250.0000000000000 2 6 8
1 1128.9308996246052 32.744934155521122
1250.0000000000000 1 7 8
1 1117.8169136875117 27.836250673099215
1312.0000000000000 0 8 8
1 1120.4072589066034 29.004729168079812
1312.0000000000000 1 7 8
1 1131.2074281595417 36.200096506914967
1375.0000000000000 0 8 8
1 1121.5792740716868 29.672527346303944
1375.0000000000000 0 8 8
1 1121.6122740525302 29.561647973927407
1500.0000000000000 0 2 2
1 1122.8829487550806 31.033578662619352
1500.0000000000000 0 2 2
1 1123.2107116750810 30.974172055513048
2000.0000000000000 0 2 2
1 1123.2144801518500 31.215028902933280
750.00000000000000 4 0 4
1 1123.1325383475316 31.095086718701388
1062.5000000000000 2 2 4
1 1108.9876765788322 30.659461275745770
1187.5000000000000 1 3 4
1 1122.9570367617205 29.361925739415408
1281.0000000000000 0 4 4
1 1119.2552579041781 28.502156324208926
1343.5000000000000 0 4 4
1 1121.0444886858365 29.373918669960140
1437.5000000000000 0 4 4
1 1122.3253133453607 30.188092288733934
1750.0000000000000 0 4 4
1 1123.0430591620798 30.938118966034853
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1312.0000000000000 K
next job: 8 MD duplicate(s) at 1250.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1312, 1312, 4
Adaptive temp step = 100
1312
1250, 1250, 8
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1400 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4627.104501
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1500 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 5736.807700
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 5065.153489
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 2117.424590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1600 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 452.068790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1700 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = -459.169922
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 8 | 0 | 8
1125 | 3 | 5 | 8
1250 | 1 | 7 | 8
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1117.90 K
Uncertainty = 27.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1117.9240821188089 27.751352758446362
500 1 0 1
1000 8 0 8
1125 3 5 8
1250 1 7 8
1312 0 4 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1117.9240821188089 27.751352758446362
possibilities:
current fit
1 1117.8632147381081 27.908120485980564
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 -3.224631 0.124677 1000.265943 27.956310 -1963.361832 0.00000284 up 4.180e-07 P1 (1)
1000/2 -3.225832 0.123852 993.651994 27.869480 -1730.509371 0.00000219 up 1.250e-06 P1 (1)
1000/3 -3.225263 0.122490 982.720698 27.855578 -231.954849 0.00000030 up 1.450e-06 P1 (1)
1000/4 -3.223865 0.123489 990.736042 27.859418 -1479.985027 0.00000124 up 5.880e-07 P1 (1)
1000/5 -3.225543 0.124651 1000.061419 27.900694 -2598.873629 0.00000212 up 4.030e-08 P1 (1)
1000/6 -3.223746 0.121977 978.606942 27.761639 370.299627 0.00000271 up 7.550e-07 P1 (1)
1000/7 -3.226090 0.124361 997.728056 27.799132 -75.810723 0.00000224 up 3.220e-07 P1 (1)
1000/8 -3.227820 0.126973 1018.687592 27.825052 -1209.452176 0.00000126 up 5.450e-07 P1 (1)
1125/1 -3.195281 0.139767 1121.333392 28.784587 59.079291 0.00000513 up 4.240e-08 P1 (1)
1125/2 -3.202087 0.141932 1138.698039 28.596937 -13.708728 0.00000163 up 7.080e-07 P1 (1)
1125/3 -3.177718 0.140728 1129.040478 29.660698 61.189323 0.00000213 up 4.290e-06 P1 (1)
1125/4 -3.200030 0.139795 1121.555832 28.654744 1995.435844 0.00000241 up 3.130e-07 P1 (1)
1125/5 -3.129189 0.134311 1077.563018 30.414390 8387.924525 0.00000947 up 6.390e-05 P1 (1)
1125/6 -3.144159 0.132897 1066.217689 29.147308 8912.826131 0.00001015 up 3.900e-05 P1 (1)
1125/7 -3.146325 0.134562 1079.570495 29.432434 8786.610870 0.00001052 up 4.230e-05 P1 (1)
1125/8 -3.146522 0.140499 1127.201697 29.745706 6090.592027 0.00001036 up 4.120e-05 P1 (1)
1250/1 -3.120052 0.149177 1196.824087 30.007602 10016.780670 0.00001626 up 8.280e-05 P1 (1)
1250/2 -3.159510 0.149500 1199.422303 29.690614 1501.430563 0.00000531 up 2.980e-06 P1 (1)
1250/3 -3.130735 0.154586 1240.221132 31.095115 3045.068729 0.00000526 up 1.830e-05 P1 (1)
1250/4 -3.124691 0.145697 1168.906107 29.874419 7738.732054 0.00001245 up 9.220e-05 P1 (1)
1250/5 -3.144709 0.144208 1156.962162 30.143795 1946.776931 0.00000685 up 1.380e-05 P1 (1)
1250/6 -3.109958 0.159012 1275.728927 32.969786 3362.469298 0.00000259 up 8.600e-05 P1 (1)
1250/7 -3.119965 0.158173 1268.998844 32.580543 3379.240083 0.00000361 up 6.450e-05 P1 (1)
1250/8 -3.120769 0.158342 1270.356216 31.992433 1706.829713 0.00000404 up 1.450e-04 P1 (1)
1312/1 -3.098853 0.159181 1277.084285 32.664396 5475.157412 0.00000743 up 8.270e-05 P1 (1)
1312/2 -3.108059 0.164269 1317.904885 32.386925 2642.406884 0.00000384 up 4.810e-05 P1 (1)
1312/3 -3.097363 0.159286 1277.927075 32.339122 3790.613115 0.00000740 up 3.640e-05 P1 (1)
1312/4 -3.109256 0.159866 1282.581169 32.437331 3186.536537 0.00000176 up 3.530e-05 P1 (1)
1375/1 -3.090515 0.168101 1348.652225 32.973433 6087.178596 0.00000570 up 9.030e-05 P1 (1)
1375/2 -3.089423 0.168832 1354.516825 33.049649 3049.567372 0.00000232 up 1.350e-05 P1 (1)
1375/3 -3.088407 0.167592 1344.564565 33.507029 2651.222415 0.00000599 up 4.620e-05 P1 (1)
1375/4 -3.088636 0.170228 1365.720675 33.086321 5315.171495 0.00000468 up 1.390e-04 P1 (1)
1500/1 -3.070820 0.185760 1490.327805 34.503690 3706.857953 0.00000290 up 2.590e-04 P1 (1)
2000/1 -2.992662 0.248396 1992.848485 37.586753 5831.326695 0.00000328 up 2.130e-04 P1 (1)
500/1 -3.316357 0.061453 493.029255 25.146837 -1324.361625 0.00000074 up 1.350e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 22
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 8 | 0 | 8
1125 | 3 | 5 | 8
1250 | 1 | 7 | 8
1312 | 0 | 4 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1117.87 K
Uncertainty = 27.76 K
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Wrote /data/qhong7/qhong7/sluschi_auto/b4c981b1-b963-4f5d-b2c5-625fc010491c/NaCl/Dir_lammps/cost_table.out
Collected 94 log files
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Computational cost summary:
Number of trajectories (temp/id) = 35
Total log files (incl. subruns) = 94
Total wall time = 4:02:38
Total seconds = 14558
Total GPU hours = 4.04
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Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757019999999992 1.1406710000000000 3.2263060000000001 1.9757019999999992 0.0000000000000000 0.0000000000000000 3.9514019999999999 Na Cl 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.