======================================================================================================= 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: -7.6892798600000001 -4.9999999999999998E-008 -8.8788167500000004 -7.6892799399999996 -8.9999999999999999E-008 8.8788188899999980 3.2099999997087034E-006 10.874281720000001 -1.0700000006025334E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.746 11.746 10.874 90.000 90.000 98.213 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -6.5025602755827736E-002 -6.5025587083158809E-002 -8.3716637196665145E-010 1.3653905499447702E-008 2.4736153675730317E-008 9.1960096836630700E-002 -5.6313803564563281E-002 5.6313802978669204E-002 2.0714490831235003E-010 In SUPER-cell, number of atoms: 24 24 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: -5.1261844200000004 7.2495211200000007 -8.8788178200000001 -10.252375340000000 -7.2495212400000000 2.1399999994287100E-006 -5.1261844999999999 7.2495210800000009 8.8788178200000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.557 12.557 12.557 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.2512805714664278E-002 -6.5025594500910083E-002 -3.2512790041995351E-002 4.5980052474706060E-002 -4.5980029223285757E-002 4.5980063556954220E-002 -5.6313803314517297E-002 -3.9651949448672871E-010 5.6313803228715160E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 12 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps ['Np', 'Te'] elements: ['Np', 'Te'] counts: [32, 32] 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 = -1761.085537 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 7900.772820 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -6227.177809 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 498.594827 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 11413.316520 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -1121.108116 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 9400.839660 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -1407.329590 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/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 = 7265.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7232.1631296902169 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5709.389390 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -727.562500 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/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 = 6961.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6974.7081088663444 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -2943.363938 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/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 = 6704.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1919.1443015000000 6704.8228651121190 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -4279.488970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -3004.086306 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -4379.104780 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1685.481736 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -198.622730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -959.824231 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2011.99 K Uncertainty = 4125.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2011.9878431834081 4123.9510756456129 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 === 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 next job: 1 MD duplicate(s) at 2200.0000000000000 K 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 841.654838 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2504.90 K Uncertainty = 4846.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2504.9038298500200 4849.0351271939162 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 1 0 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 next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 848.925882 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1692.485210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -1308.255481 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 5611.916700 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -2327.679878 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 13 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2156.93 K Uncertainty = 6298.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2156.9288222517025 6310.8101943341053 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 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 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -1992.492230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -2176.744967 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -6088.323367 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -2222.055188 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 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 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2193.31 K Uncertainty = 157.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2192.9738387235457 157.26369258550409 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 0 4 4 current fit 1 2192.9738387235457 157.26369258550409 possibilities: current fit 1 2192.5167497006678 156.98115092389821 possibilities: 500.00000000000000 2 0 2 1 2191.6148166720864 155.20908192039957 1000.0000000000000 2 0 2 1 2191.0735545234766 152.10745258712379 1000.0000000000000 2 0 2 1 2190.6910017990936 152.55429597005028 1500.0000000000000 2 0 2 1 2185.7333026505030 137.82626667039648 1500.0000000000000 2 0 2 1 2186.4230257162671 138.38615432344676 1750.0000000000000 2 0 2 1 2184.8212614755244 130.19995571542893 1750.0000000000000 2 0 2 1 2184.1191455266749 128.86840693791049 1875.0000000000000 8 0 8 1 2179.1580099021658 95.588378733369282 1875.0000000000000 7 1 8 1 2117.9161332540398 803.36900505339815 2000.0000000000000 6 2 8 1 2199.2740066329588 177.09578646414172 2000.0000000000000 6 2 8 1 2200.2649873792211 179.03992451840759 2200.0000000000000 4 4 8 1 2202.5048319781386 139.41675087703737 2200.0000000000000 3 5 8 1 2141.2059523819821 78.962326806403851 2400.0000000000000 0 8 8 1 2137.0037691452640 67.035569844621335 750.00000000000000 4 0 4 1 2190.3475821127117 151.55990569444128 1250.0000000000000 4 0 4 1 2181.8579754428042 129.05148906620028 1625.0000000000000 4 0 4 1 2174.8437454868663 106.58167641040890 1812.5000000000000 4 0 4 1 2176.3551026028736 97.781799421204298 1937.5000000000000 3 1 4 1 2228.6007562763630 272.95989389053415 2100.0000000000000 2 2 4 1 2170.0977357539741 133.28269556891539 2300.0000000000000 1 3 4 1 2165.5885640889965 87.186234529954632 === 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 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 2 MD duplicate(s) at 1750.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 1750, 1750, 2 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -770.661116 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2183.68 K Uncertainty = 129.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2184.3833620523096 129.69451530364748 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 0 4 4 current fit 1 2184.3833620523096 129.69451530364748 possibilities: current fit 1 2184.3987326299762 129.87593841220880 possibilities: 500.00000000000000 2 0 2 1 2183.8905313328646 129.91750279969006 1000.0000000000000 2 0 2 1 2183.1887797207987 127.66839653739031 1000.0000000000000 2 0 2 1 2183.7372901619315 129.42012802140951 1500.0000000000000 2 0 2 1 2180.5363142305182 120.78663195764712 1500.0000000000000 2 0 2 1 2180.2957551691361 120.45634108913272 1750.0000000000000 4 0 4 1 2176.8690046119664 107.09634583237411 1750.0000000000000 4 0 4 1 2176.9426834004535 106.79567682009460 1875.0000000000000 8 0 8 1 2177.9893953204732 91.545747345796983 1875.0000000000000 7 1 8 1 2261.0373339073058 359.85795299822496 2000.0000000000000 6 2 8 1 2186.4377142927065 143.01465644727782 2000.0000000000000 6 2 8 1 2185.9348731345558 141.47853255284977 2200.0000000000000 4 4 8 1 2193.9025961855241 113.06409708077817 2200.0000000000000 3 5 8 1 2141.4018844904085 73.738070413756944 2400.0000000000000 0 8 8 1 2138.2770870741674 65.703914355891285 750.00000000000000 4 0 4 1 2183.1412265888976 127.55981070853616 1250.0000000000000 4 0 4 1 2178.5003284252321 116.01063678236046 1625.0000000000000 4 0 4 1 2174.6776622825391 102.97782018761751 1812.5000000000000 4 0 4 1 2175.3358950416182 94.241285127068210 1937.5000000000000 3 1 4 1 2197.1964370560863 191.30971896046833 2100.0000000000000 2 2 4 1 2162.4190116634472 110.23768209143213 2300.0000000000000 1 3 4 1 2165.7355390736843 82.117837536530587 === 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 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2155.701720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 851.325206 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2177.636052 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1846.239772 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2137.97 K Uncertainty = 66.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2137.9857611219736 65.854400877550930 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 0 2 1875 4 0 4 2000 3 1 4 2200 2 2 4 2400 0 8 8 current fit 1 2137.9857611219736 65.854400877550930 possibilities: current fit 1 2138.1030317032510 66.105433846844974 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 -8.457494 0.128000 998.049547 31.065686 1194.128695 -0.00000025 down 1.810e-07 1500/1 -8.369720 0.193977 1512.486470 31.493054 1955.575611 -0.00000137 down 1.170e-07 1750/1 -8.312787 0.223369 1741.661610 32.048447 1159.509393 -0.00000235 down 4.040e-09 1750/2 -8.318197 0.224977 1754.203055 31.935361 2915.727427 -0.00000279 down 8.570e-07 1875/1 -8.278698 0.241286 1881.370250 32.218576 2923.366307 -0.00000214 down 6.460e-07 1875/2 -8.282987 0.242512 1890.930055 32.204776 3484.088260 -0.00000153 down 4.660e-07 1875/3 -8.282978 0.240108 1872.180335 32.365132 -1138.915709 -0.00000617 down 1.100e-06 1875/4 -8.252031 0.242580 1891.458235 32.356017 2684.223014 0.00000090 up 6.940e-07 2000/1 -8.136193 0.248437 1937.128215 33.178036 1148.881764 0.00001476 up 8.720e-06 2000/2 -8.257498 0.254553 1984.817755 32.602422 3167.494308 -0.00000210 down 2.100e-08 2000/3 -8.252780 0.254999 1988.294120 32.656432 1149.759981 -0.00000237 down 5.160e-07 2000/4 -8.173788 0.258503 2015.612985 33.079374 2326.131617 0.00000796 up 1.220e-06 2200/1 -8.124777 0.279665 2180.618370 33.313404 2994.224138 0.00001154 up 1.830e-06 2200/2 -8.188215 0.281569 2195.463325 33.439701 -1066.085146 0.00000025 up 6.340e-08 2200/3 -8.017388 0.286190 2231.491940 33.937140 5084.964694 0.00001867 up 4.250e-05 2200/4 -8.006920 0.276085 2152.702710 33.926329 2754.594330 0.00002590 up 2.490e-05 2400/1 -7.954067 0.307839 2400.294860 34.744400 4329.282927 0.00000268 up 8.430e-05 2400/2 -7.966134 0.302766 2360.744430 35.120088 2143.334834 -0.00000048 down 4.640e-05 2400/3 -7.959243 0.310134 2418.195260 34.885476 3525.873215 0.00001239 up 5.410e-05 2400/4 -7.954581 0.307798 2399.978905 35.072509 4117.668275 0.00000887 up 5.100e-05 2400/5 -7.958807 0.309152 2410.532990 34.933259 2608.060772 0.00001444 up 3.870e-05 2400/6 -7.974300 0.310399 2420.263290 34.862189 2038.348089 0.00002054 up 4.770e-05 2400/7 -7.959483 0.306870 2392.741100 34.865948 3416.189422 0.00001744 up 4.720e-05 2400/8 -7.957023 0.302707 2360.282190 35.360698 651.937518 0.00000361 up 4.670e-05 500/1 -8.531903 0.064682 504.342682 30.609138 -518.245374 0.00000034 up 4.360e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 0 | 2 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 2 | 2 | 4 2400 | 0 | 8 | 8 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2138.06 K Uncertainty = 65.49 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a2c5b59f-ab46-4294-b753-d7d6b009457c/NpTe/Dir_lammps/cost_table.out Collected 57 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 57 Total wall time = 4:18:14 Total seconds = 15494 Total GPU hours = 4.30 ====================================