======================================================================================================= 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: 0.0000000000000000 6.9822998047000002 -8.5390996933000007 0.0000000000000000 6.9822998047000002 8.5390996933000007 17.281700134299999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.030 11.030 17.282 90.000 90.000 101.455 In UNIT-cell, number of atoms: 8 16 52 total: 76 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 5.7864677215133574E-002 7.1609643525108263E-002 7.1609643525108263E-002 -0.0000000000000000 -5.8554182286021668E-002 5.8554182286021668E-002 0.0000000000000000 In SUPER-cell, number of atoms: 16 32 104 total: 152 POSCAR_STRCT atoms = 152 Accepted radius = 11 with 152 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [16, 32, 104] solid atom IDs: 1:152 liquid atom IDs: 153:304 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 = 19174.261320 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -1148.419000 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 3410.527676 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 26774.073920 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 19474.065100 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -815.702080 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 17674.316600 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 12085.510800 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 8839.009760 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = -4231.475190 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7262.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7256.9212361820410 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -12585.983720 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -8972.866720 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -4611.876390 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6979.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6971.9727837471846 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -5623.777980 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -5792.830400 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 4425.614080 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/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 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1919.14 K Uncertainty = 6697.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6696.6221004994695 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 1217.404297 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -626.859498 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 2069.946440 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -3635.840883 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 665.303760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -597.480336 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1959.27 K Uncertainty = 6641.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1959.2702724999999 6641.6482362185561 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 2 2 4 2000 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -4308.226142 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -24.334310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -4660.244660 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -3727.125589 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1947.03 K Uncertainty = 7343.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1947.0281138000003 7325.3480440515486 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 2 2 4 2200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2618.135850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1308.798660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1651.692660 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2019.65 K Uncertainty = 276.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2019.4332484816430 273.81197572499320 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 4 0 4 1875 2 2 4 2000 2 2 4 2200 0 4 4 current fit 1 2019.4332484816430 273.81197572499320 possibilities: current fit 1 2020.0846395972851 276.02458037695436 possibilities: 500.00000000000000 2 0 2 1 2013.5067663010802 259.38538804333245 1000.0000000000000 2 0 2 1 1991.9130033095748 198.43393388053798 1000.0000000000000 2 0 2 1 1991.1198692729049 197.63009074680292 1500.0000000000000 2 0 2 1 1977.6423425231712 150.72479597072419 1500.0000000000000 2 0 2 1 1977.5823875456699 150.69649956724953 1750.0000000000000 8 0 8 1 1969.3835889049742 81.086269627676501 1750.0000000000000 6 2 8 1 1902.4033875000002 7352.6048096174627 1875.0000000000000 4 4 8 1 2048.5382982007013 385.86218502014833 1875.0000000000000 6 2 8 1 2009.2834688487678 119.68420656938528 2000.0000000000000 4 4 8 1 2067.0199437209644 355.78970039148555 2000.0000000000000 2 6 8 1 1900.3108997173149 62.832729995234033 2200.0000000000000 0 8 8 1 1929.0274791288450 62.997024652854847 750.00000000000000 4 0 4 1 1984.8466471945922 179.66849534997590 1250.0000000000000 4 0 4 1 1965.1035538000253 115.84474155921758 1625.0000000000000 4 0 4 1 1961.8587028295606 86.411380502524509 1812.5000000000000 3 1 4 1 2028.9775345434325 275.80838804712289 1937.5000000000000 2 2 4 1 1997.6981417668387 214.23637250763690 2100.0000000000000 1 3 4 1 1952.1484717823469 104.09981938570790 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5446.106820 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -4579.373994 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 2 | 0 | 2 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1978.10 K Uncertainty = 152.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1979.0083982359522 153.77971497386844 500 1 0 1 1000 1 0 1 1500 2 0 2 1750 4 0 4 1875 2 2 4 2000 2 2 4 2200 0 4 4 current fit 1 1979.0083982359522 153.77971497386844 possibilities: current fit 1 1978.0349026067897 152.13318150421935 possibilities: 500.00000000000000 2 0 2 1 1977.2911615666785 150.34258649097407 1000.0000000000000 2 0 2 1 1973.6634343652042 138.67870825114025 1000.0000000000000 2 0 2 1 1973.1017873949329 136.51574359187254 1500.0000000000000 4 0 4 1 1963.4815743429356 103.04938259211200 1500.0000000000000 4 0 4 1 1963.9359523338690 103.42135683198561 1750.0000000000000 8 0 8 1 1967.6541862096224 77.869074900216631 1750.0000000000000 6 2 8 1 1903.3226563475000 6932.8998911486806 1875.0000000000000 4 4 8 1 1965.4768270248017 162.86222668976478 1875.0000000000000 6 2 8 1 2003.1775672704443 103.66283787984818 2000.0000000000000 4 4 8 1 1997.1715346042586 160.38160311665337 2000.0000000000000 2 6 8 1 1903.2868394168370 58.123696845485952 2200.0000000000000 0 8 8 1 1930.1611009348642 60.764731985894741 750.00000000000000 4 0 4 1 1972.3400610141391 136.60376948676597 1250.0000000000000 4 0 4 1 1961.9696561415130 103.59631139405874 1625.0000000000000 4 0 4 1 1960.8672600725163 82.368610936247890 1812.5000000000000 3 1 4 1 1985.5791963638794 161.32235280358850 1937.5000000000000 2 2 4 1 1968.6276206672796 125.48931538051654 2100.0000000000000 1 3 4 1 1953.7789664541899 88.123889106421771 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4235.136190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -3953.474175 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1963.18 K Uncertainty = 103.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1963.1797978480270 103.63401227191220 500 1 0 1 1000 1 0 1 1500 4 0 4 1750 4 0 4 1875 2 2 4 2000 2 2 4 2200 0 4 4 current fit 1 1963.1797978480270 103.63401227191220 possibilities: current fit 1 1962.9585534484822 102.86389136376327 possibilities: 500.00000000000000 2 0 2 1 1963.4730551674486 103.66079077416785 1000.0000000000000 2 0 2 1 1962.7636956555000 102.27067531466113 1000.0000000000000 2 0 2 1 1962.7223331961611 101.95106282487839 1500.0000000000000 8 0 8 1 1957.8758354772692 82.659218561487648 1500.0000000000000 8 0 8 1 1957.7128293977087 82.334284508649816 1750.0000000000000 8 0 8 1 1966.6146627695314 73.949603269252961 1750.0000000000000 6 2 8 1 1893.5897486157505 501.43405861968847 1875.0000000000000 4 4 8 1 1945.5436637635858 98.373376899382407 1875.0000000000000 6 2 8 1 1996.5936472762289 88.068522799088399 2000.0000000000000 4 4 8 1 1979.2935642915954 99.468758567755344 2000.0000000000000 2 6 8 1 1906.0441596348890 53.241202759491529 2200.0000000000000 0 8 8 1 1932.1147961982235 58.538555697350091 750.00000000000000 4 0 4 1 1962.9001864943355 101.61382153941334 1250.0000000000000 4 0 4 1 1959.1974718433974 90.970012502894136 1625.0000000000000 4 0 4 1 1959.0430894918352 77.402920595995624 1812.5000000000000 3 1 4 1 1965.5682787148062 108.03519093700119 1937.5000000000000 2 2 4 1 1958.1703066791656 88.247980937437006 2100.0000000000000 1 3 4 1 1955.7355519373957 76.297820764024891 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2000, 2000, 8 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1400 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -2377.341550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1500 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1238.043090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1600 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -7347.057820 Step reduced to 0.005 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 2294.229780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1700 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -2025.046580 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 6 | 8 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1905.68 K Uncertainty = 53.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1905.7561749613274 53.786788346481302 500 1 0 1 1000 1 0 1 1500 4 0 4 1750 4 0 4 1875 2 2 4 2000 2 6 8 2200 0 4 4 current fit 1 1905.7561749613274 53.786788346481302 possibilities: current fit 1 1905.6203391693834 53.547499545917994 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 -7.764744 0.129481 1005.015297 14.515184 1681.448967 -0.00000019 down 3.860e-08 1500/1 -7.592662 0.193646 1503.051720 15.526917 -624.980658 0.00000033 up 1.830e-07 1500/2 -7.548489 0.192965 1497.765970 16.053844 -1305.665876 -0.00000185 down 5.520e-07 1500/3 -7.590555 0.193448 1501.517170 15.692849 2420.830660 -0.00000035 down 7.550e-07 1500/4 -7.555112 0.194280 1507.972255 15.901503 3421.849435 -0.00000332 down 1.950e-07 1750/1 -7.518051 0.224694 1744.047415 16.475892 -689.713414 -0.00000443 down 4.290e-07 1750/2 -7.490082 0.226434 1757.551625 16.915947 472.907627 -0.00000550 down 4.850e-07 1750/3 -7.532897 0.222251 1725.080645 16.511971 -2869.113346 -0.00000424 down 7.420e-07 1750/4 -7.468438 0.227921 1769.091645 16.729253 1934.523145 -0.00000315 down 1.920e-06 1875/1 -7.494265 0.238677 1852.582430 17.081181 1049.878549 -0.00000810 down 2.080e-07 1875/2 -7.484285 0.242423 1881.658030 16.748828 -4380.952205 -0.00000684 down 1.040e-06 1875/3 -7.480276 0.243278 1888.289045 17.025501 -1000.085098 -0.00000536 down 4.760e-06 1875/4 -7.474648 0.240650 1867.894500 16.724724 -294.315330 -0.00000681 down 4.130e-06 2000/1 -7.470930 0.259157 2011.541525 17.135835 700.427906 -0.00000427 down 6.120e-06 2000/2 -7.430134 0.261156 2027.054955 17.382609 1048.058876 -0.00000659 down 3.730e-06 2000/3 -7.449988 0.256835 1993.516300 17.302899 -1471.166392 -0.00000754 down 2.620e-06 2000/4 -7.443674 0.255970 1986.808420 17.194863 -1552.737588 -0.00000066 down 2.330e-06 2000/5 -7.455308 0.261159 2027.083180 17.421361 6299.190164 -0.00000938 down 5.090e-06 2000/6 -7.459690 0.260677 2023.343130 17.265827 -2572.418620 -0.00000242 down 1.690e-05 2000/7 -7.434850 0.259776 2016.346350 17.248013 4031.090187 -0.00000969 down 3.290e-06 2000/8 -7.389577 0.252173 1957.335545 17.330922 747.688413 -0.00000231 down 1.950e-05 2200/1 -7.369914 0.282612 2193.600020 17.541584 2902.146237 -0.00000289 down 1.770e-05 2200/2 -7.389728 0.280090 2174.022675 17.632684 2187.832882 -0.00000302 down 2.300e-05 2200/3 -7.400732 0.280061 2173.796520 17.572110 -144.615159 -0.00000356 down 1.130e-05 2200/4 -7.384322 0.283564 2200.990055 17.477069 5233.622031 -0.00000550 down 1.940e-05 500/1 -7.831227 0.063980 496.600634 14.416520 -583.534968 0.00000014 up 7.190e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/summary.out Collected 26 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1750 | 4 | 0 | 4 1875 | 2 | 2 | 4 2000 | 2 | 6 | 8 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1905.63 K Uncertainty = 53.73 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8ee174e0-5459-4fc5-b77c-6dee25883a37/Y8P16O52/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 26 Total log files (incl. subruns) = 64 Total wall time = 23:07:42 Total seconds = 83262 Total GPU hours = 23.13 ====================================