======================================================================================================= 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: -5.0000000000000004E-016 8.0803911888284503 -8.0803911888284503 -5.0000000000000004E-016 8.0803911888284503 8.0803911888284503 8.0803911888284503 0.0000000000000000 5.0000000000000004E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.427 11.427 8.080 90.000 90.000 90.000 In UNIT-cell, number of atoms: 8 16 32 total: 56 Inverse Matrix is: 3.8289106847425049E-018 -3.8289106847425049E-018 0.12375638463921779 6.1878192319608893E-002 6.1878192319608893E-002 7.6578213694850098E-018 -6.1878192319608893E-002 6.1878192319608893E-002 0.0000000000000000 In SUPER-cell, number of atoms: 16 32 64 total: 112 POSCAR_STRCT atoms = 112 Accepted radius = 11 with 112 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps ['Mg', 'Al', 'O'] elements: ['Mg', 'Al', 'O'] counts: [16, 32, 64] 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 = 24170.227700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -21988.668300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 530.114865 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26223.562300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -20359.139300 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -229.178927 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 30394.625500 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -14255.576020 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 5493.533487 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = -4558.151094 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 17893.214600 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -20883.167770 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 3 Current scale = 1.0225000000000004 Pressure = 2536.681547 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 = 6624.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6619.8755675136817 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 80599.201300 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 79085.781800 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = 33242.479940 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = 5807.358533 New scale = 1.0625000000000004 ============================== Iteration 5 Current scale = 1.0625000000000004 Pressure = 581.855050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10814.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10803.992375633417 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 42779.519200 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 10884.528153 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -13775.499280 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -829.488380 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10434.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10446.375374379535 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 2706.993417 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -18603.376480 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 22021.533770 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -16670.798760 Step reduced to 0.00125 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = -11754.352639 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = -11033.544110 New scale = 1.0312500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = 10674.496860 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = -37210.372500 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 3 Current scale = 1.0362500000000008 Pressure = 613.296400 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 3602.777280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -6725.297820 Step reduced to 0.005 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = 19713.225200 Step reduced to 0.0025 New scale = 1.0600000000000005 ============================== Iteration 3 Current scale = 1.0600000000000005 Pressure = -14749.434090 Step reduced to 0.00125 New scale = 1.0587500000000005 ============================== Iteration 4 Current scale = 1.0587500000000005 Pressure = 8747.988900 Step reduced to 0.000625 New scale = 1.0593750000000006 ============================== Iteration 5 Current scale = 1.0593750000000006 Pressure = -9702.294418 Step reduced to 0.0003125 New scale = 1.0590625000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0590625000000007 ============================== Iteration 1 Current scale = 1.0590625000000007 Pressure = 8306.987990 New scale = 1.0690625000000007 ============================== Iteration 2 Current scale = 1.0690625000000007 Pressure = -5292.221350 Step reduced to 0.005 New scale = 1.0640625000000008 ============================== Iteration 3 Current scale = 1.0640625000000008 Pressure = 16519.234690 Step reduced to 0.0025 New scale = 1.0665625000000007 ============================== Iteration 4 Current scale = 1.0665625000000007 Pressure = -7805.370710 Step reduced to 0.00125 New scale = 1.0653125000000008 ============================== Iteration 5 Current scale = 1.0653125000000008 Pressure = -1351.800770 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2779.36 K Uncertainty = 9234.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2779.3590520720004 9198.9487169383283 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0653125000000008 ============================== Iteration 1 Current scale = 1.0653125000000008 Pressure = 32014.346690 New scale = 1.0753125000000008 ============================== Iteration 2 Current scale = 1.0753125000000008 Pressure = 14987.709430 New scale = 1.0853125000000008 ============================== Iteration 3 Current scale = 1.0853125000000008 Pressure = 6162.458940 New scale = 1.0953125000000008 ============================== Iteration 4 Current scale = 1.0953125000000008 Pressure = -5954.845170 Step reduced to 0.005 New scale = 1.090312500000001 ============================== Iteration 5 Current scale = 1.090312500000001 Pressure = 5256.342120 Step reduced to 0.0025 New scale = 1.0928125000000009 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2785.08 K Uncertainty = 8997.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2785.0791247617026 8989.9495053380106 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0928125000000009 ============================== Iteration 1 Current scale = 1.0928125000000009 Pressure = 5858.817300 New scale = 1.1028125000000009 ============================== Iteration 2 Current scale = 1.1028125000000009 Pressure = -4463.275550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1028125000000009 ============================== Iteration 1 Current scale = 1.1028125000000009 Pressure = -11858.413470 Step reduced to 0.005 New scale = 1.097812500000001 ============================== Iteration 2 Current scale = 1.097812500000001 Pressure = -13663.685650 New scale = 1.092812500000001 ============================== Iteration 3 Current scale = 1.092812500000001 Pressure = 3110.418300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.092812500000001 ============================== Iteration 1 Current scale = 1.092812500000001 Pressure = 226.406790 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.86 K Uncertainty = 110.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2720.4727483650322 109.94227437574790 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 current fit 1 2720.4727483650322 109.94227437574790 possibilities: current fit 0 2720.4727483650322 109.94227437574790 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 -6.971336 0.128996 1002.429702 10.053245 -1127.724708 -0.00000033 down 9.260e-10 1500/1 -6.896704 0.193252 1501.766960 10.226268 673.255674 -0.00000076 down 1.550e-08 2000/1 -6.808821 0.255622 1986.447360 10.481066 0.884081 0.00000051 up 1.040e-07 2400/1 -6.748386 0.313661 2437.471190 10.560251 12134.867715 -0.00000308 down 5.140e-08 2400/2 -6.752423 0.315505 2451.800010 10.564133 7914.426385 -0.00000530 down 1.820e-07 2400/3 -6.737877 0.310534 2413.169155 10.656078 206.349333 -0.00000218 down 1.230e-07 2400/4 -6.742885 0.309576 2405.722980 10.601439 7997.579045 -0.00000373 down 3.390e-08 2800/1 -6.448358 0.359542 2794.014165 11.780463 46400.767550 0.00001396 up 2.770e-05 2800/2 -6.642795 0.366011 2844.278905 11.010410 -5468.250942 -0.00001406 down 1.360e-07 2800/3 -6.419095 0.355253 2760.685060 12.675570 27579.949970 0.00000599 up 3.660e-05 2800/4 -6.423587 0.356106 2767.309450 12.691088 22066.189660 0.00000517 up 4.860e-05 3200/1 -6.330652 0.412383 3204.640465 13.444959 11232.462205 0.00000441 up 5.330e-05 3200/2 -6.319187 0.413722 3215.043695 13.707403 8275.978503 0.00000446 up 7.090e-05 3200/3 -6.316573 0.409368 3181.212585 13.430249 12429.409362 0.00000166 up 8.290e-05 3200/4 -6.313411 0.408544 3174.809660 13.583511 6148.417257 0.00000371 up 2.710e-05 500/1 -7.040886 0.064080 497.963726 9.896938 -522.359684 -0.00000002 down 2.900e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2720.08 K Uncertainty = 110.33 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 69 Total wall time = 19:56:42 Total seconds = 71802 Total GPU hours = 19.95 ==================================== /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps ['Mg', 'Al', 'O'] elements: ['Mg', 'Al', 'O'] counts: [16, 32, 64] 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/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/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 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.94 K Uncertainty = 110.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2719.9407382213967 110.60223990910468 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 current fit 1 2719.9407382213967 110.60223990910468 possibilities: current fit 0 2719.9407382213967 110.60223990910468 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0362500000000008 ============================== Iteration 1 Current scale = 1.0362500000000008 Pressure = 30650.330100 New scale = 1.0462500000000008 ============================== Iteration 2 Current scale = 1.0462500000000008 Pressure = -6021.990825 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 3 Current scale = 1.041250000000001 Pressure = 13182.953260 Step reduced to 0.0025 New scale = 1.0437500000000008 ============================== Iteration 4 Current scale = 1.0437500000000008 Pressure = -14734.215380 Step reduced to 0.00125 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = 3193.403310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 5524.506870 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -15887.351070 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = -15896.910980 New scale = 1.042500000000001 ============================== Iteration 4 Current scale = 1.042500000000001 Pressure = 19152.609770 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 5 Current scale = 1.045000000000001 Pressure = 7502.657640 New scale = 1.047500000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 9645.015850 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = -32782.618700 Step reduced to 0.005 New scale = 1.052500000000001 ============================== Iteration 3 Current scale = 1.052500000000001 Pressure = -6217.453480 New scale = 1.0475000000000012 ============================== Iteration 4 Current scale = 1.0475000000000012 Pressure = -18646.108880 New scale = 1.0425000000000013 ============================== Iteration 5 Current scale = 1.0425000000000013 Pressure = 11228.479540 Step reduced to 0.0025 New scale = 1.0450000000000013 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0450000000000013 ============================== Iteration 1 Current scale = 1.0450000000000013 Pressure = -24168.886680 Step reduced to 0.005 New scale = 1.0400000000000014 ============================== Iteration 2 Current scale = 1.0400000000000014 Pressure = 14361.523570 Step reduced to 0.0025 New scale = 1.0425000000000013 ============================== Iteration 3 Current scale = 1.0425000000000013 Pressure = 605.809657 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 8 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1400 ... Using scale from current temperature folder: 1.0653125000000008 ============================== Iteration 1 Current scale = 1.0653125000000008 Pressure = -25897.430620 Step reduced to 0.005 New scale = 1.0603125000000009 ============================== Iteration 2 Current scale = 1.0603125000000009 Pressure = 14840.458460 Step reduced to 0.0025 New scale = 1.0628125000000008 ============================== Iteration 3 Current scale = 1.0628125000000008 Pressure = 9286.433214 New scale = 1.0653125000000008 ============================== Iteration 4 Current scale = 1.0653125000000008 Pressure = 6228.294000 New scale = 1.0678125000000007 ============================== Iteration 5 Current scale = 1.0678125000000007 Pressure = -16524.813490 Step reduced to 0.00125 New scale = 1.0665625000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1500 ... Using scale from current temperature folder: 1.0665625000000007 ============================== Iteration 1 Current scale = 1.0665625000000007 Pressure = -10567.197540 Step reduced to 0.005 New scale = 1.0615625000000009 ============================== Iteration 2 Current scale = 1.0615625000000009 Pressure = 23800.474800 Step reduced to 0.0025 New scale = 1.0640625000000008 ============================== Iteration 3 Current scale = 1.0640625000000008 Pressure = -1289.358306 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1600 ... Using scale from current temperature folder: 1.0640625000000008 ============================== Iteration 1 Current scale = 1.0640625000000008 Pressure = -8207.928282 Step reduced to 0.005 New scale = 1.059062500000001 ============================== Iteration 2 Current scale = 1.059062500000001 Pressure = 9114.930382 Step reduced to 0.0025 New scale = 1.0615625000000009 ============================== Iteration 3 Current scale = 1.0615625000000009 Pressure = -787.049269 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1700 ... Using scale from current temperature folder: 1.0615625000000009 ============================== Iteration 1 Current scale = 1.0615625000000009 Pressure = 26267.009900 New scale = 1.0715625000000009 ============================== Iteration 2 Current scale = 1.0715625000000009 Pressure = -10623.331172 Step reduced to 0.005 New scale = 1.066562500000001 ============================== Iteration 3 Current scale = 1.066562500000001 Pressure = -32338.865040 New scale = 1.061562500000001 ============================== Iteration 4 Current scale = 1.061562500000001 Pressure = 1172.822140 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2600 | 4 | 0 | 4 2800 | 2 | 6 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2758.42 K Uncertainty = 46.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2758.3603217105851 46.499238095904140 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2600 4 0 4 2800 2 6 8 3200 0 4 4 current fit 1 2758.3603217105851 46.499238095904140 possibilities: current fit 0 2758.3603217105851 46.499238095904140 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 -6.971336 0.128996 1002.429702 10.053245 -1127.724708 -0.00000033 down 9.260e-10 1500/1 -6.896704 0.193252 1501.766960 10.226268 673.255674 -0.00000076 down 1.550e-08 2000/1 -6.808821 0.255622 1986.447360 10.481066 0.884081 0.00000051 up 1.040e-07 2400/1 -6.748386 0.313661 2437.471190 10.560251 12134.867715 -0.00000308 down 5.140e-08 2400/2 -6.752423 0.315505 2451.800010 10.564133 7914.426385 -0.00000530 down 1.820e-07 2400/3 -6.737877 0.310534 2413.169155 10.656078 206.349333 -0.00000218 down 1.230e-07 2400/4 -6.742885 0.309576 2405.722980 10.601439 7997.579045 -0.00000373 down 3.390e-08 2600/1 -6.700926 0.335031 2603.538805 10.730694 4486.397880 -0.00000609 down 9.260e-08 2600/2 -6.710788 0.338067 2627.131410 10.643404 12459.900390 -0.00000643 down 4.860e-08 2600/3 -6.697071 0.335475 2606.988385 10.758638 1946.285552 -0.00000693 down 2.540e-08 2600/4 -6.699527 0.334384 2598.511130 10.720832 6242.356182 -0.00000443 down 7.360e-08 2800/1 -6.448358 0.359542 2794.014165 11.780463 46400.767550 0.00001396 up 2.770e-05 2800/2 -6.642795 0.366011 2844.278905 11.010410 -5468.250942 -0.00001406 down 1.360e-07 2800/3 -6.419095 0.355253 2760.685060 12.675570 27579.949970 0.00000599 up 3.660e-05 2800/4 -6.423587 0.356106 2767.309450 12.691088 22066.189660 0.00000517 up 4.860e-05 2800/5 -6.412867 0.351609 2732.367330 13.045992 11883.865365 0.00000414 up 2.540e-05 2800/6 -6.428595 0.353582 2747.694455 12.421612 24802.952825 0.00000775 up 3.150e-05 2800/7 -6.415130 0.353758 2749.066135 12.914987 17773.036050 0.00000340 up 3.970e-05 2800/8 -6.609753 0.369888 2874.407620 11.326809 -29423.513800 -0.00001576 down 6.980e-07 3200/1 -6.330652 0.412383 3204.640465 13.444959 11232.462205 0.00000441 up 5.330e-05 3200/2 -6.319187 0.413722 3215.043695 13.707403 8275.978503 0.00000446 up 7.090e-05 3200/3 -6.316573 0.409368 3181.212585 13.430249 12429.409362 0.00000166 up 8.290e-05 3200/4 -6.313411 0.408544 3174.809660 13.583511 6148.417257 0.00000371 up 2.710e-05 500/1 -7.040886 0.064080 497.963726 9.896938 -522.359684 -0.00000002 down 2.900e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2600 | 4 | 0 | 4 2800 | 2 | 6 | 8 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2758.52 K Uncertainty = 46.42 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/db5788ee-85f5-477f-b14c-259367ad6619/Mg8Al16O32/Dir_lammps/cost_table.out Collected 110 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 110 Total wall time = 31:29:37 Total seconds = 113377 Total GPU hours = 31.49 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2758.5150020494743 STD_LMP = 46.42156733740868 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.71872384 PBE_energy_eV_per_atom = -6.70557101 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.41858393 PBE_energy_eV_per_atom = -6.40805816 DH_LMP_raw_PBE = 0.30013991 eV/atom DH_LMP_PBE = 0.24182695 eV/atom DH_PBE = 0.23919989 eV/atom Cp_solid_PBE = 1.68249082e-04 eV/atom/K Cp_liquid_PBE = 1.96206938e-04 eV/atom/K Cp_avg_PBE = 1.82228010e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.29751285 eV/atom MT_PBE = 2728.54820618 K