======================================================================================================= 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: 3.3817196553450040 -10.145158966035012 2.9651151191751000 3.3817196553450040 3.3817196553450040 8.8953453575253008 -10.145158966035012 -3.3817196553450040 2.9651151191751000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.097 10.099 11.097 99.951 85.906 88.209 In UNIT-cell, number of atoms: 2 2 8 total: 12 Inverse Matrix is: 3.2856393325062752E-002 1.6428196662531380E-002 -8.2140983312656887E-002 -8.2140983312656887E-002 3.2856393325062752E-002 -1.6428196662531380E-002 1.8736390771570174E-002 9.3681953857850886E-002 3.7472781543140349E-002 In SUPER-cell, number of atoms: 18 18 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps ['Yb', 'P', 'O'] elements: ['Yb', 'P', 'O'] counts: [18, 18, 72] 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 = 53142.183600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 23513.207600 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 312.292432 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 15006.357710 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -5775.952380 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 5178.357620 Step reduced to 0.0025 New scale = 1.0275 ============================== Iteration 4 Current scale = 1.0275 Pressure = -843.221110 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 16541.822530 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 3716.179800 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 33705.775700 New scale = 1.0475 ============================== Iteration 2 Current scale = 1.0475 Pressure = 20477.130100 New scale = 1.0575 ============================== Iteration 3 Current scale = 1.0575 Pressure = 7245.306170 New scale = 1.0675000000000001 ============================== Iteration 4 Current scale = 1.0675000000000001 Pressure = -2354.300900 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/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 = 7235.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7249.5888070676101 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: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -18898.481780 Step reduced to 0.005 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -16685.550446 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = -3985.811100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/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 = 6978.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6970.9712802183449 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: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -3300.668780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 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 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6982.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6982.9780807763727 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 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 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -15197.460412 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 5761.710630 Step reduced to 0.0025 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -2333.285900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0550000000000004 ============================== Iteration 1 Current scale = 1.0550000000000004 Pressure = -11544.705730 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 2 Current scale = 1.0500000000000005 Pressure = -301.049082 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 5360.313480 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -9122.735778 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -9393.128412 New scale = 1.0500000000000007 ============================== Iteration 4 Current scale = 1.0500000000000007 Pressure = 7712.587470 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 5 Current scale = 1.0525000000000007 Pressure = -3848.762101 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -8998.103322 Step reduced to 0.005 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -2765.857010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 2994.596730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = -3993.169860 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1666.10 K Uncertainty = 289.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1664.2347810291672 290.75094147675463 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 2975.115230 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.11 K Uncertainty = 7163.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.1142880000002 7158.8753219680457 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 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 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 4854.765540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -4121.325074 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 13232.351570 New scale = 1.0475 ============================== Iteration 2 Current scale = 1.0475 Pressure = -16993.908874 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -9844.221450 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 7280.810111 Step reduced to 0.0025 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = 15556.690550 New scale = 1.0425000000000002 Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 1008.460980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 574.089710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -4572.399900 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1596.61 K Uncertainty = 7003.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1596.6129145000000 6995.1730589693143 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 15061.534500 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -1802.544150 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1607.39 K Uncertainty = 6992.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1607.3902219999998 6988.9311216034921 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -4664.642920 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1639.15 K Uncertainty = 296.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1639.2208383355903 295.67884790042694 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -4706.842730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -6324.757610 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -623.241382 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -2173.086720 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1560.02 K Uncertainty = 6534.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1560.0160614400002 6520.4024959185072 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -4758.722130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = -3094.092991 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 2146.225780 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 27 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1606.76 K Uncertainty = 127.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1606.3897351365977 127.56343650114535 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 current fit 1 1606.3897351365977 127.56343650114535 possibilities: current fit 1 1606.6366596031069 128.39316404293379 possibilities: 500.00000000000000 2 0 2 1 1605.2577331013779 126.53254241157745 1000.0000000000000 2 0 2 1 1603.4468421279248 116.79536157622643 1000.0000000000000 2 0 2 1 1603.1733696999756 115.43118653013704 1250.0000000000000 8 0 8 1 1604.8717056112821 90.224797505211896 1250.0000000000000 7 1 8 1 1645.3055095253883 257.41032375813859 1375.0000000000000 6 2 8 1 1608.8065900128015 136.32207588621191 1375.0000000000000 7 1 8 1 1616.3924863101208 88.352397460697958 1500.0000000000000 6 2 8 1 1623.6392631273825 121.95443778673402 1500.0000000000000 4 4 8 1 1551.3652466004573 118.88829465128781 1625.0000000000000 2 6 8 1 1566.9026148511705 88.289951370866774 1625.0000000000000 5 3 8 1 1644.9445214138841 1075.1502917190119 1750.0000000000000 4 4 8 1 1655.4788954120052 182.86735584860332 1750.0000000000000 2 6 8 1 1553.4872486350939 70.924303004226857 1875.0000000000000 0 8 8 1 1565.5045293163892 72.868785665134311 1875.0000000000000 2 6 8 1 1620.2924841660001 707.55305947494992 2000.0000000000000 0 2 2 1 1588.1703562182070 96.017951234831216 750.00000000000000 4 0 4 1 1602.0882067410791 113.66413380435581 1125.0000000000000 4 0 4 1 1600.0157966777888 94.779736303263491 1312.5000000000000 3 1 4 1 1613.5463311289652 169.26569047889186 1437.5000000000000 3 1 4 1 1611.9776956941585 121.59295592456269 1562.5000000000000 2 2 4 1 1598.4949213731911 114.01788235625584 1687.5000000000000 1 3 4 1 1576.9643644360185 87.775606530171984 1812.5000000000000 1 3 4 1 1592.8229654755667 95.635137583385557 1937.5000000000000 0 4 4 1 1568.5303676300055 73.267268394316687 === Find next job to run === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 2 MD duplicate(s) at 2000.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -3494.885034 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1588.54 K Uncertainty = 96.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1589.1958963185843 96.739056089767033 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 0 2 2 current fit 1 1589.1958963185843 96.739056089767033 possibilities: current fit 1 1588.8468458320599 96.463917250252365 possibilities: 500.00000000000000 2 0 2 1 1588.6268096544131 96.964596841470239 1000.0000000000000 2 0 2 1 1589.1894310963407 92.920346712796501 1000.0000000000000 2 0 2 1 1588.7754933249471 92.633707081570364 1250.0000000000000 8 0 8 1 1596.1902554794817 79.248262667127108 1250.0000000000000 7 1 8 1 1585.4886108400781 133.88048512624519 1375.0000000000000 6 2 8 1 1586.4132651637697 97.867380428727841 1375.0000000000000 7 1 8 1 1607.0248469990188 76.609649566243561 1500.0000000000000 6 2 8 1 1605.0043198726828 90.053960229555187 1500.0000000000000 4 4 8 1 1538.3423756570721 93.279042338165951 1625.0000000000000 2 6 8 1 1561.4661829901243 78.931073896433745 1625.0000000000000 5 3 8 1 1697.1219138488350 170.58945967056042 1750.0000000000000 4 4 8 1 1621.1902426623931 112.79510884863468 1750.0000000000000 2 6 8 1 1552.0808261046589 68.482089753292513 1875.0000000000000 0 8 8 1 1563.0194223573217 69.816271493789486 1875.0000000000000 2 6 8 1 1655.6215887120673 176.49660378680730 2000.0000000000000 0 4 4 1 1575.5518739958977 79.108814674648727 750.00000000000000 4 0 4 1 1588.5071067423123 93.099395262940575 1125.0000000000000 4 0 4 1 1590.7381838372278 83.343808047497916 1312.5000000000000 3 1 4 1 1583.2254086507094 111.25149449849761 1437.5000000000000 3 1 4 1 1593.0236121790483 91.016764411130723 1562.5000000000000 2 2 4 1 1584.1570791203881 88.305880898459108 1687.5000000000000 1 3 4 1 1571.1313916348306 78.771805534974703 1812.5000000000000 1 3 4 1 1586.0929309320584 85.960118817963121 1937.5000000000000 0 4 4 1 1566.1408718557193 71.004796899674361 === Find next job to run === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 2000.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0675000000000001 ============================== Iteration 1 Current scale = 1.0675000000000001 Pressure = -7321.921610 Step reduced to 0.005 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = -211.972705 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 10989.646710 New scale = 1.0725000000000002 ============================== Iteration 2 Current scale = 1.0725000000000002 Pressure = 3244.940343 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1639.08 K Uncertainty = 167.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1639.5262933332369 167.94404561147039 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 1 3 4 === Find next job to run === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 4409.758780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 31 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 1 | 3 | 4 2200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1614.90 K Uncertainty = 119.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1614.9062874444419 119.67557063251736 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 1 3 4 2200 0 1 1 === Find next job to run === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 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 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 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: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = -8441.318285 Step reduced to 0.005 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 4412.617510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 2450.908134 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 11991.284900 New scale = 1.0775000000000003 ============================== Iteration 2 Current scale = 1.0775000000000003 Pressure = -7655.975200 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 3 Current scale = 1.0725000000000005 Pressure = -617.695030 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/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 3 | 1 | 4 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1594.85 K Uncertainty = 89.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1594.6607137892854 89.604951734397559 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 3 1 4 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 1 3 4 2200 0 4 4 current fit 1 1594.6607137892854 89.604951734397559 possibilities: current fit 1 1595.0892822173237 89.640916202133312 possibilities: 500.00000000000000 2 0 2 1 1594.7012444776140 89.717626119628719 1000.0000000000000 2 0 2 1 1596.1094708296218 87.920809183594898 1000.0000000000000 2 0 2 1 1596.3923828550530 87.921444990597294 1250.0000000000000 8 0 8 1 1609.5548800557772 78.169457231899131 1250.0000000000000 7 1 8 1 1575.2911362307882 96.639089544646382 1375.0000000000000 6 2 8 1 1590.9086851651743 85.551768082618153 1375.0000000000000 7 1 8 1 1622.0900807475541 75.475815867605448 1500.0000000000000 6 2 8 1 1610.7912286254527 81.082585186330633 1500.0000000000000 4 4 8 1 1542.6878988128815 89.391582369480659 1625.0000000000000 2 6 8 1 1567.6336741773832 81.799245479534775 1625.0000000000000 5 3 8 1 1666.0310104629575 88.878813789937027 1750.0000000000000 4 4 8 1 1615.4470404000556 90.646653442259463 1750.0000000000000 2 6 8 1 1560.2166778146013 75.543745454432141 1875.0000000000000 0 8 8 1 1572.8294829057929 76.036293305624753 1875.0000000000000 3 5 8 1 1666.0146815549281 129.76049391082023 2000.0000000000000 2 6 8 1 1601.5949127667436 92.249367460474161 2000.0000000000000 1 7 8 1 1579.9724354327652 77.077366018670261 2200.0000000000000 0 8 8 1 1585.9324255578056 79.230046110958881 750.00000000000000 4 0 4 1 1595.4276697089181 87.927518289317632 1125.0000000000000 4 0 4 1 1603.1320599963110 81.298987599442697 1312.5000000000000 3 1 4 1 1582.5656666441760 89.895647622754950 1437.5000000000000 3 1 4 1 1600.3598725472523 82.392860180659241 1562.5000000000000 2 2 4 1 1589.1582118478466 83.103387745354482 1687.5000000000000 1 3 4 1 1577.9495403041765 80.908450928088712 1812.5000000000000 1 3 4 1 1591.9326764658308 84.222577199295159 1937.5000000000000 0 4 4 1 1577.4656049569044 76.449899395780335 2100.0000000000000 0 4 4 1 1583.7905476475664 78.625614186627203 === Find next job to run === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1375, 1375, 8 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1400 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 11492.543200 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = -4760.894430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1500 ... Using scale from current temperature folder: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -7268.692380 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -5164.257000 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 2455.136040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1600 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1765.583460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1700 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1065.972130 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 19 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 6 | 2 | 8 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1590.98 K Uncertainty = 85.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1590.5095765671549 85.328012344688489 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 6 2 8 1500 3 1 4 1625 1 3 4 1750 2 2 4 1875 0 4 4 2000 1 3 4 2200 0 4 4 current fit 1 1590.5095765671549 85.328012344688489 possibilities: current fit 1 1590.9759509522983 85.200934362463570 possibilities: 500.00000000000000 2 0 2 1 1590.9536963835249 85.309185888747791 1000.0000000000000 2 0 2 1 1591.5347483410608 84.059233663047195 1000.0000000000000 2 0 2 1 1591.6746865578425 83.982004718927271 1250.0000000000000 8 0 8 1 1602.4115325245020 76.828752145069245 1250.0000000000000 7 1 8 1 1578.1447116261568 91.761277130869928 1375.0000000000000 12 4 16 1 1587.3061133740184 80.573150119344916 1375.0000000000000 14 2 16 1 1627.5412752818686 70.574013046790014 1500.0000000000000 6 2 8 1 1605.5337888584024 79.883958691072152 1500.0000000000000 4 4 8 1 1547.6261163060030 80.946690024213879 1625.0000000000000 2 6 8 1 1567.2227716448576 75.699378693397406 1625.0000000000000 5 3 8 1 1659.1671424915351 92.290748252382059 1750.0000000000000 4 4 8 1 1612.1531235018360 87.151254936429922 1750.0000000000000 2 6 8 1 1556.4996715870459 69.710522324557687 1875.0000000000000 0 8 8 1 1566.8585424750506 70.617191506663147 1875.0000000000000 3 5 8 1 1667.8111222597886 128.15983254456276 2000.0000000000000 2 6 8 1 1599.0751693331792 86.240473648325107 2000.0000000000000 1 7 8 1 1572.8400338030547 72.458434617950786 2200.0000000000000 0 8 8 1 1578.7423017250287 74.446510100382753 750.00000000000000 4 0 4 1 1591.0693154704843 84.575327691154129 1125.0000000000000 4 0 4 1 1595.8300451512953 78.940049893543971 1312.5000000000000 3 1 4 1 1582.5847451545633 85.859165942764221 1437.5000000000000 3 1 4 1 1596.4797951552189 80.220905806184490 1562.5000000000000 2 2 4 1 1586.3449116347351 79.220515518408249 1687.5000000000000 1 3 4 1 1574.9894374904425 75.977777871876853 1812.5000000000000 1 3 4 1 1588.2139494058711 79.269410859837294 1937.5000000000000 0 4 4 1 1571.2495652380717 71.442046475889441 2100.0000000000000 0 4 4 1 1576.3935404910428 73.260432872560486 === Find next job to run === 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 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 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 1750.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 1750, 1750, 8 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1400 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -389.705415 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1500 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -2472.764030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1600 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 3924.264420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1700 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -4632.358340 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 42 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 23 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 6 | 2 | 8 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 6 | 8 1875 | 0 | 4 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1556.63 K Uncertainty = 69.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1556.2363345650081 70.044474718942581 500 1 0 1 1000 1 0 1 1250 4 0 4 1375 6 2 8 1500 3 1 4 1625 1 3 4 1750 2 6 8 1875 0 4 4 2000 1 3 4 2200 0 4 4 current fit 1 1556.2363345650081 70.044474718942581 possibilities: current fit 1 1556.3391818609034 69.859988032644864 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 -6.836956 0.130333 1012.987702 13.176088 -1548.589030 0.00000013 up 7.720e-08 1250/1 -6.780969 0.159731 1241.482320 13.886126 -2680.354969 0.00000321 up 2.110e-08 1250/2 -6.788750 0.160747 1249.373870 13.904434 -4207.884429 0.00000060 up 7.170e-07 1250/3 -6.776889 0.159789 1241.932780 14.164542 -3657.010540 0.00000386 up 1.430e-06 1250/4 -6.785743 0.160909 1250.634185 14.001589 -2883.138533 0.00000134 up 9.440e-07 1375/1 -6.769546 0.174863 1359.090530 13.685274 -932.276949 0.00000202 up 1.050e-07 1375/2 -6.759921 0.174481 1356.120225 14.063911 8494.048685 0.00000269 up 4.100e-06 1375/3 -6.772809 0.177178 1377.081525 13.916188 -5516.769450 0.00000226 up 1.280e-07 1375/4 -6.760402 0.174577 1356.866730 14.248914 -1592.657123 0.00000374 up 2.390e-06 1375/5 -6.764491 0.177860 1382.385325 14.077071 3576.111312 0.00000298 up 3.220e-07 1375/6 -6.757289 0.172778 1342.884730 14.154428 -6919.402490 0.00000314 up 4.350e-07 1375/7 -6.764707 0.176497 1371.793875 13.885410 4934.012213 0.00000346 up 3.190e-06 1375/8 -6.766043 0.176736 1373.651855 14.154832 -3000.458418 0.00000339 up 2.650e-07 1500/1 -6.748232 0.192956 1499.715525 13.962824 -8624.377776 0.00000229 up 1.610e-06 1500/2 -6.745626 0.193992 1507.770020 14.120848 -466.041604 0.00000287 up 5.460e-07 1500/3 -6.753126 0.192993 1500.002030 14.129161 4294.867446 0.00000158 up 1.510e-06 1500/4 -6.731764 0.192707 1497.778475 14.559289 9439.389915 0.00000337 up 7.830e-06 1625/1 -6.701555 0.207322 1611.375095 14.722344 10814.677354 0.00000517 up 8.490e-06 1625/2 -6.732592 0.204997 1593.302490 15.233515 6419.658918 0.00000002 up 9.740e-06 1625/3 -6.712972 0.209518 1628.438775 14.937455 12665.576560 0.00000041 up 2.720e-06 1625/4 -6.703586 0.205946 1600.675555 14.671003 7271.671500 0.00000370 up 7.350e-06 1750/1 -6.692550 0.223186 1734.671485 14.923993 14369.578363 0.00000221 up 1.850e-07 1750/2 -6.700093 0.224462 1744.586775 15.212349 6004.710613 0.00000155 up 1.330e-06 1750/3 -6.712120 0.226486 1760.321935 15.219350 9202.222262 0.00000184 up 6.130e-06 1750/4 -6.737851 0.223809 1739.512440 15.397920 9018.320860 -0.00000283 down 1.470e-05 1750/5 -6.709986 0.225536 1752.937865 15.373241 6992.503115 -0.00000035 down 9.960e-06 1750/6 -6.710511 0.224608 1745.726225 15.203932 8817.619081 0.00000323 up 5.970e-06 1750/7 -6.688192 0.227209 1765.941275 15.342859 7399.583326 0.00000188 up 2.030e-05 1750/8 -6.697322 0.220977 1717.502520 15.228357 9370.372088 0.00000083 up 1.240e-05 1875/1 -6.683602 0.242798 1887.102105 15.145510 11622.893701 -0.00000479 down 7.290e-06 1875/2 -6.665204 0.240217 1867.039955 15.512372 3755.926435 0.00000090 up 1.080e-05 1875/3 -6.692565 0.240169 1866.668315 15.363568 13478.365785 0.00000127 up 2.270e-05 1875/4 -6.683213 0.238788 1855.936505 15.347909 9309.286876 0.00000132 up 5.790e-06 2000/1 -6.660488 0.255345 1984.620215 15.581143 6298.226530 0.00000247 up 1.810e-05 2000/2 -6.668691 0.257903 2004.503860 15.542953 6645.397944 -0.00000145 down 6.490e-06 2000/3 -6.681369 0.254673 1979.400890 15.778721 3793.007677 0.00000264 up 7.150e-06 2000/4 -6.669365 0.259550 2017.306645 15.735598 4891.895650 0.00000044 up 8.370e-07 2200/1 -6.640744 0.282089 2192.487695 15.987054 4174.766082 0.00000145 up 5.740e-05 2200/2 -6.641145 0.278199 2162.250590 15.777014 6845.193913 0.00000492 up 2.990e-05 2200/3 -6.640928 0.284766 2213.296095 15.784959 6603.429171 -0.00000071 down 1.470e-05 2200/4 -6.634614 0.280693 2181.638615 15.838265 6365.239027 -0.00000068 down 2.180e-05 500/1 -6.906616 0.063894 496.607841 12.784977 -295.963935 0.00000022 up 2.350e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/summary.out Collected 42 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 23 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 4 | 0 | 4 1375 | 6 | 2 | 8 1500 | 3 | 1 | 4 1625 | 1 | 3 | 4 1750 | 2 | 6 | 8 1875 | 0 | 4 | 4 2000 | 1 | 3 | 4 2200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1557.01 K Uncertainty = 69.94 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/9f3ff42d-6b61-45ae-bb75-5ac91b995dc9/Yb2P2O8/Dir_lammps/cost_table.out Collected 117 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 42 Total log files (incl. subruns) = 117 Total wall time = 32:52:30 Total seconds = 118350 Total GPU hours = 32.88 ====================================