======================================================================================================= 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 8.2768836599999993 -8.2768836599999993 0.0000000000000000 8.2768836599999993 8.2768836599999993 12.415325489999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.705 11.705 12.415 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 6 total: 7 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.0545612823880952E-002 6.0409209617910714E-002 6.0409209617910714E-002 -0.0000000000000000 -6.0409209617910714E-002 6.0409209617910714E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 144 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps ['Ca', 'B'] elements: ['Ca', 'B'] counts: [24, 144] solid atom IDs: 1:168 liquid atom IDs: 169:336 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 = 5925.118740 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -31799.367200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13248.019210 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5925.071980 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -3696.800337 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 15856.629800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -20062.126800 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 574.824447 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 25217.078990 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 3687.318970 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 16980.316900 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 2343.822080 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6599.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.8587358624900 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 30649.450700 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -1085.994644 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10806.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10811.694068048702 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 13103.052120 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -6645.028330 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -4606.508270 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10849.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10863.548528473191 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 3473.522100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4376.790076 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 524.455342 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 6564.672110 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -17091.325474 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -5992.475200 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 2327.522040 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 6118.768300 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -15247.122494 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = -6445.496924 New scale = 1.0325000000000009 ============================== Iteration 4 Current scale = 1.0325000000000009 Pressure = 6374.823507 Step reduced to 0.0025 New scale = 1.0350000000000008 ============================== Iteration 5 Current scale = 1.0350000000000008 Pressure = 2400.014150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 1472.921250 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2179.62 K Uncertainty = 10454.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2179.6195114000002 10421.221173894910 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -12646.706390 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -796.290710 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -7663.295411 Step reduced to 0.005 New scale = 1.030000000000001 ============================== Iteration 2 Current scale = 1.030000000000001 Pressure = 758.866798 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 1520.652943 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 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 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 1 | 3 | 4 2600 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2145.51 K Uncertainty = 10710.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2145.5061763327999 10705.585856982163 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 1 3 4 2600 0 1 1 2800 0 1 1 === Find next job to run === next job: 1 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -6141.265356 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 2008.901502 Converged! Now running full trajectory... Completed! ============================== 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: 1.030000000000001 ============================== Iteration 1 Current scale = 1.030000000000001 Pressure = 190.245306 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.030000000000001 ============================== Iteration 1 Current scale = 1.030000000000001 Pressure = 4485.614208 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.030000000000001 ============================== Iteration 1 Current scale = 1.030000000000001 Pressure = 3337.130390 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 5009.849110 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -3540.364730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = -11810.560260 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 2 Current scale = 1.040000000000001 Pressure = -7728.993219 New scale = 1.035000000000001 ============================== Iteration 3 Current scale = 1.035000000000001 Pressure = 6685.616793 Step reduced to 0.0025 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = -3422.186360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -349.460853 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 10 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 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2246.53 K Uncertainty = 143.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2247.3874828515141 143.33591288266882 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 2883.280300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 13690.549130 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = -8578.710207 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = 1255.271189 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps ['Ca', 'B'] elements: ['Ca', 'B'] counts: [24, 144] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 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 | 1 | 2 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2160.87 K Uncertainty = 9300.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2160.8744601383996 9286.3898912269597 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 1 2 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 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 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = -6135.473900 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 2 Current scale = 1.0175000000000005 Pressure = 15065.993600 Step reduced to 0.0025 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 4214.514390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = 8832.496500 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -8185.067826 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = -3029.698730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -3586.153194 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -2207.489335 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -9313.073442 Step reduced to 0.005 New scale = 1.0225000000000006 ============================== Iteration 2 Current scale = 1.0225000000000006 Pressure = 10957.643790 Step reduced to 0.0025 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = -1792.706494 Converged! Now running full trajectory... Completed! ============================== 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, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2141.77 K Uncertainty = 9132.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2141.7725572626005 9104.8821375165862 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 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: 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 320.185872 Converged! Now running full trajectory... Completed! ============================== 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 29 folders Wrote phase_pred.csv Label counts: solid = 17 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2152.48 K Uncertainty = 1813.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2152.4831881919999 1812.1805961602238 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 0 1 1 === Find next job to run === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = -9275.233630 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 2 Current scale = 1.0200000000000007 Pressure = 10198.094290 Step reduced to 0.0025 New scale = 1.0225000000000006 ============================== Iteration 3 Current scale = 1.0225000000000006 Pressure = -2672.538603 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -3751.148071 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0225000000000006 ============================== Iteration 1 Current scale = 1.0225000000000006 Pressure = -2426.131220 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 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 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 32 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2127.42 K Uncertainty = 9730.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2127.4170632500000 9647.3374185751873 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 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 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 3203.799390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 2948.098054 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 708.566800 Converged! Now running full trajectory... Completed! ============================== 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 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, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 21 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2075.56 K Uncertainty = 10114.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2075.5593249536005 10073.780420928420 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 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: 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 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: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 22753.358100 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -8364.362450 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 7686.115730 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = 4388.782081 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 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, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 36 folders Wrote phase_pred.csv Label counts: solid = 22 liquid = 14 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 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2077.97 K Uncertainty = 9912.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2077.9683004228000 9878.4421393077482 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 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: 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 3659.670980 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 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, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 37 folders Wrote phase_pred.csv Label counts: solid = 23 liquid = 14 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 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2093.02 K Uncertainty = 9623.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2093.0158771316001 9620.3603968513762 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 10952.822970 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -19727.729320 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = -3815.298810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -8379.836410 Step reduced to 0.005 New scale = 1.0150000000000006 ============================== Iteration 2 Current scale = 1.0150000000000006 Pressure = 3267.336620 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps ['Ca', 'B'] elements: ['Ca', 'B'] counts: [24, 144] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 38 folders Wrote phase_pred.csv Label counts: solid = 24 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 2 | 0 | 2 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2083.71 K Uncertainty = 9209.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2083.7081339844999 9235.0266917314439 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 2 0 2 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 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 1200 ... Using scale from current temperature folder: 1.0150000000000006 ============================== Iteration 1 Current scale = 1.0150000000000006 Pressure = 2127.348178 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0150000000000006 ============================== Iteration 1 Current scale = 1.0150000000000006 Pressure = 196.892453 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 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, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 40 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2083.05 K Uncertainty = 7016.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2083.0547728226697 7001.9050841998433 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 0 1 1 current fit 1 2083.0547728226697 7001.9050841998433 possibilities: current fit 1 2083.0547728226697 7013.2621244131160 possibilities: 500.00000000000000 2 0 2 1 2083.0547728226697 6829.8608183888982 1000.0000000000000 2 0 2 1 2087.0539008774836 6410.0231153163722 1000.0000000000000 2 0 2 1 2087.0539008774836 6432.2707180064908 1250.0000000000000 2 0 2 1 2093.0525929597047 6277.2918360666581 1250.0000000000000 2 0 2 1 2093.0525929597047 6349.0078965998446 1375.0000000000000 8 0 8 1 2099.4301598824318 646.00194410207780 1375.0000000000000 7 1 8 1 2070.1350899678473 8157.2022612796372 1500.0000000000000 6 2 8 1 2075.0565167130421 7612.1228039434900 1500.0000000000000 7 1 8 1 2102.4114570016204 712.54649367648267 1625.0000000000000 6 2 8 1 2069.6966173552441 7192.4419867758716 1625.0000000000000 6 2 8 1 2069.6966173552441 7121.3004596901947 1750.0000000000000 6 2 8 1 2085.8398883791901 6889.0951392286051 1750.0000000000000 6 2 8 1 2085.8398883791901 6891.4291613983751 1875.0000000000000 6 2 8 1 2097.9473416471492 6967.9032279361818 1875.0000000000000 6 2 8 1 2097.9473416471492 6963.9704260207800 2000.0000000000000 6 2 8 1 2129.0447454530308 7257.7277110215655 2000.0000000000000 6 2 8 1 2129.0447454530308 7293.2722271209677 2200.0000000000000 6 2 8 1 2183.1679175528216 7815.9274856799493 2200.0000000000000 4 4 8 1 2227.4382227113033 409.52879730560664 2400.0000000000000 2 6 8 1 2235.8117169790448 379.16283379348039 2400.0000000000000 3 5 8 1 2151.7619283330682 7022.2900514297007 2600.0000000000000 0 8 8 1 2097.8951869253165 172.35696706305018 2600.0000000000000 1 7 8 1 2266.6857926492748 407.57723527442278 2800.0000000000000 0 2 2 1 2082.7165774197001 669.61100874097008 750.00000000000000 4 0 4 1 2092.6301115510837 2133.7373976911799 1125.0000000000000 4 0 4 1 2094.6775533101440 780.65620279737595 1312.5000000000000 4 0 4 1 2093.8946967405118 657.61332649259805 1437.5000000000000 3 1 4 1 2088.7448794910188 7923.6890548134452 1562.5000000000000 3 1 4 1 2087.0539008774836 7384.6510216752022 1687.5000000000000 3 1 4 1 2077.7682528672171 6948.5561480578499 1812.5000000000000 3 1 4 1 2091.8936150131694 6880.2369991010519 1937.5000000000000 3 1 4 1 2127.0451814256239 7083.3693478873820 2100.0000000000000 3 1 4 1 2158.0875506797474 7569.8434897763836 2300.0000000000000 2 2 4 1 2126.3880438506139 6752.4792530530503 2500.0000000000000 0 4 4 1 2093.7395679490728 174.08463169085286 2700.0000000000000 0 4 4 1 2104.2500153636697 173.82731415146935 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 2 MD duplicate(s) at 2800.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 2 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 5117.278060 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -15868.040180 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -5118.327116 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 3933.647150 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 41 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2082.72 K Uncertainty = 669.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2082.7165774197001 668.60541998369422 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 0 2 2 current fit 1 2082.7165774197001 668.60541998369422 possibilities: current fit 1 2082.7165774197001 672.54220816890233 possibilities: 500.00000000000000 2 0 2 1 2081.2884112952343 645.61750368868240 1000.0000000000000 2 0 2 1 2081.4437269435230 533.70025981482615 1000.0000000000000 2 0 2 1 2081.4437269435230 531.37603430714466 1250.0000000000000 2 0 2 1 2294.7730418019673 495.83782377457993 1250.0000000000000 2 0 2 1 2291.5569901729764 491.18399349022599 1375.0000000000000 8 0 8 1 2221.9935360442082 311.51901834568628 1375.0000000000000 7 1 8 1 2074.8763452532730 7054.3561370469342 1500.0000000000000 6 2 8 1 2068.8482012251666 1944.3157506295763 1500.0000000000000 7 1 8 1 2227.6262453838490 310.14904856839934 1625.0000000000000 6 2 8 1 2070.5966027580707 842.75503075445920 1625.0000000000000 6 2 8 1 2070.5966027580707 830.71316617346372 1750.0000000000000 6 2 8 1 2077.5075310145999 663.92460927475179 1750.0000000000000 6 2 8 1 2077.5075310145999 661.44820288731432 1875.0000000000000 6 2 8 1 2094.9770359261192 708.23016516441191 1875.0000000000000 6 2 8 1 2094.9770359261192 708.01724273419211 2000.0000000000000 6 2 8 1 2113.0043184071487 1068.1795620776520 2000.0000000000000 6 2 8 1 2113.0043184071487 1066.1721967822034 2200.0000000000000 6 2 8 1 2154.1251123261054 6588.2183710024538 2200.0000000000000 4 4 8 1 2139.3416151309843 236.91333001135973 2400.0000000000000 2 6 8 1 2158.3048462652177 236.56382980099289 2400.0000000000000 3 5 8 1 2121.9174382929045 821.23375310413053 2600.0000000000000 0 8 8 1 2079.4892844512715 151.47854341961082 2600.0000000000000 1 7 8 1 2181.5486725119704 250.61884660521935 2800.0000000000000 0 4 4 1 2140.1649814122493 212.31169651167943 750.00000000000000 4 0 4 1 2281.0468707321702 466.56249177437428 1125.0000000000000 4 0 4 1 2228.7298461428131 340.59692800510754 1312.5000000000000 4 0 4 1 2220.8518106940132 312.09973101965204 1437.5000000000000 3 1 4 1 2061.0595685211929 6451.9579585532183 1562.5000000000000 3 1 4 1 2062.7868447058272 1127.9688233888758 1687.5000000000000 3 1 4 1 2072.6372289089131 706.65106446677044 1812.5000000000000 3 1 4 1 2089.2266431807557 657.86819885217244 1937.5000000000000 3 1 4 1 2103.4372087860993 822.22890012328730 2100.0000000000000 3 1 4 1 2139.7906194424077 2495.5945709695479 2300.0000000000000 2 2 4 1 2110.9398851261667 627.69213417196158 2500.0000000000000 0 4 4 1 2073.2145173307226 151.46865024807096 2700.0000000000000 0 4 4 1 2084.2572077392283 152.11880937148277 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 7349.045471 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -11941.973868 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -2184.817047 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -7434.998316 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 2 Current scale = 1.0375000000000008 Pressure = 4287.790330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 43 folders Wrote phase_pred.csv Label counts: solid = 26 liquid = 17 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2139.12 K Uncertainty = 212.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2138.6294549579607 211.39677771021789 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2600 0 4 4 2800 0 4 4 current fit 1 2138.6294549579607 211.39677771021789 possibilities: current fit 1 2138.6814715991300 210.55329683070718 possibilities: 500.00000000000000 2 0 2 1 2139.1944932637807 211.36753601870058 1000.0000000000000 2 0 2 1 2136.3783860307594 206.46994437285952 1000.0000000000000 2 0 2 1 2137.3881854475785 206.43276481518652 1250.0000000000000 2 0 2 1 2136.6720430483829 203.09958471634940 1250.0000000000000 2 0 2 1 2135.5427781076341 202.65512127041958 1375.0000000000000 8 0 8 1 2130.3899460325797 179.28608806590785 1375.0000000000000 7 1 8 1 2185.5387213858771 348.90874630569522 1500.0000000000000 6 2 8 1 2147.8610893050563 262.42266626355325 1500.0000000000000 7 1 8 1 2136.6841345682506 177.69589910242399 1625.0000000000000 6 2 8 1 2136.9737552593883 224.37414885867716 1625.0000000000000 6 2 8 1 2136.0764249223798 223.70571137132063 1750.0000000000000 6 2 8 1 2142.3497731491188 210.49513297793115 1750.0000000000000 6 2 8 1 2140.7438813171880 208.94311003839320 1875.0000000000000 6 2 8 1 2157.9635704285397 211.45578738447833 1875.0000000000000 6 2 8 1 2157.0981081459772 210.40195306638910 2000.0000000000000 6 2 8 1 2184.5620065695225 227.46134631256569 2000.0000000000000 6 2 8 1 2184.5457412009009 229.50352383040138 2200.0000000000000 6 2 8 1 2252.0357312199135 307.66118956140645 2200.0000000000000 4 4 8 1 2080.3300874783085 155.88366764810087 2400.0000000000000 2 6 8 1 2100.0770701318302 159.50717783512428 2400.0000000000000 3 5 8 1 2187.2399180082070 233.79182236133758 2600.0000000000000 0 8 8 1 2053.7679085776704 129.44232894822966 2600.0000000000000 1 7 8 1 2118.2779019150880 168.80967574979658 2800.0000000000000 0 8 8 1 2062.7635210782369 131.82609817852671 750.00000000000000 4 0 4 1 2136.5863452787698 205.69290912125035 1125.0000000000000 4 0 4 1 2129.6834888770927 189.77012311943301 1312.5000000000000 4 0 4 1 2129.0991835475747 180.89564359020616 1437.5000000000000 3 1 4 1 2163.0904755953152 299.39476540461646 1562.5000000000000 3 1 4 1 2140.7586801723482 241.01309455455927 1687.5000000000000 3 1 4 1 2136.3789218725910 214.91745218126999 1812.5000000000000 3 1 4 1 2149.2791453877148 209.38518778482103 1937.5000000000000 3 1 4 1 2168.7382120461457 216.24267616097546 2100.0000000000000 3 1 4 1 2214.1854181575604 258.24421060934640 2300.0000000000000 2 2 4 1 2169.4029400526761 216.21879915758777 2500.0000000000000 0 4 4 1 2047.4800955260810 127.86145177026118 2700.0000000000000 0 4 4 1 2058.7100992599076 129.74454526254993 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 2500, 2500, 4 Adaptive temp step = 100 2500 Start running job (temp, id) 2500 1000 ... Using closest available scale or default: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -573.652712 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1100 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -4281.422990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1200 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = -97.192864 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1300 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 2637.792550 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 47 folders Wrote phase_pred.csv Label counts: solid = 27 liquid = 20 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2500 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2108.77 K Uncertainty = 163.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2108.5534664387860 163.25965904333492 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2500 1 3 4 2600 0 4 4 2800 0 4 4 current fit 1 2108.5534664387860 163.25965904333492 possibilities: current fit 1 2109.4942196403872 163.44522847443514 possibilities: 500.00000000000000 2 0 2 1 2109.5874256332258 163.62270137648503 1000.0000000000000 2 0 2 1 2108.0519409605463 160.49689438978251 1000.0000000000000 2 0 2 1 2109.0833572154006 161.19629417551502 1250.0000000000000 2 0 2 1 2108.6829293335350 159.76966259685199 1250.0000000000000 2 0 2 1 2109.1559052173925 159.40145699632836 1375.0000000000000 8 0 8 1 2112.1604369562092 148.59152846073073 1375.0000000000000 7 1 8 1 2109.2310676117881 213.72482642285038 1500.0000000000000 6 2 8 1 2100.5652710551894 183.81928423492968 1500.0000000000000 7 1 8 1 2118.3272965244987 146.27741025903356 1625.0000000000000 6 2 8 1 2102.8989257761277 168.65540699649716 1625.0000000000000 6 2 8 1 2102.7287686758286 167.35897867100783 1750.0000000000000 6 2 8 1 2112.0605480156232 161.71409397179602 1750.0000000000000 6 2 8 1 2111.6002319579961 161.52404006966697 1875.0000000000000 6 2 8 1 2124.9170875048071 158.52914111690615 1875.0000000000000 6 2 8 1 2125.8379168342240 158.63538470086806 2000.0000000000000 6 2 8 1 2144.3959461315953 165.26247586122290 2000.0000000000000 6 2 8 1 2145.0981627953433 165.69869899587303 2200.0000000000000 6 2 8 1 2183.5551555863253 192.22933493075448 2200.0000000000000 4 4 8 1 2069.0598694170812 136.71480279487420 2400.0000000000000 2 6 8 1 2086.5573979805044 139.22865256890552 2400.0000000000000 4 4 8 1 2231.2462590876644 246.74977571096386 2500.0000000000000 2 6 8 1 2094.2899207927035 142.10878298611178 2500.0000000000000 1 7 8 1 2047.0597343482036 120.54054649420534 2600.0000000000000 0 8 8 1 2053.1759590331390 121.49666375419913 2600.0000000000000 1 7 8 1 2100.1582765418693 145.40852874690182 2800.0000000000000 0 8 8 1 2060.5703024993263 123.00578398973576 750.00000000000000 4 0 4 1 2108.4649109160487 162.33208057363424 1125.0000000000000 4 0 4 1 2107.4377125548708 154.37097336175273 1312.5000000000000 4 0 4 1 2109.9913565166953 149.35160044665608 1437.5000000000000 3 1 4 1 2103.1779778905980 195.82881171156765 1562.5000000000000 3 1 4 1 2100.8378180082759 174.75901735121599 1687.5000000000000 3 1 4 1 2106.4518428560768 162.96408802979326 1812.5000000000000 3 1 4 1 2118.0368146328215 157.91128021913627 1937.5000000000000 3 1 4 1 2135.3496805349178 161.49859744816635 2100.0000000000000 3 1 4 1 2163.1988486102055 176.60419179982932 2300.0000000000000 2 2 4 1 2133.6762524376759 163.93369333249666 2450.0000000000000 1 3 4 1 2090.7074162025224 140.27121885007952 2550.0000000000000 0 4 4 1 2050.3602783377114 121.19354335098669 2700.0000000000000 0 4 4 1 2057.3741967807105 122.28772181451102 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2500.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2500, 2500, 4 Adaptive temp step = 100 2500 2500, 2500, 4 Adaptive temp step = 100 2500 2600, 2600, 4 Adaptive temp step = 100 2600 2500, 2500, 8 Adaptive temp step = 100 2500 Start running job (temp, id) 2500 1400 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 3639.894700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1500 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 3004.745610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1600 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 420.608660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2500 1700 ... Using scale from current temperature folder: 1.0350000000000008 ============================== Iteration 1 Current scale = 1.0350000000000008 Pressure = 6429.142410 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = -12427.809280 Step reduced to 0.005 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = -5825.621930 New scale = 1.035000000000001 ============================== Iteration 4 Current scale = 1.035000000000001 Pressure = 4403.552640 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 51 folders Wrote phase_pred.csv Label counts: solid = 28 liquid = 23 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2500 | 2 | 6 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2094.08 K Uncertainty = 141.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2094.3134752828332 141.71808572757601 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2500 2 6 8 2600 0 4 4 2800 0 4 4 current fit 1 2094.3134752828332 141.71808572757601 possibilities: current fit 1 2093.6911022953709 141.94843590925808 possibilities: 500.00000000000000 2 0 2 1 2094.7849422161426 141.82809628316281 1000.0000000000000 2 0 2 1 2094.9803731978159 140.71569326079955 1000.0000000000000 2 0 2 1 2094.6722905894376 140.66929215636034 1250.0000000000000 2 0 2 1 2095.4489046661965 139.46671750849850 1250.0000000000000 2 0 2 1 2095.8793784423347 139.56291648008070 1375.0000000000000 8 0 8 1 2100.6455311633349 131.32932581368519 1375.0000000000000 7 1 8 1 2078.4269661912072 169.81036467342116 1500.0000000000000 6 2 8 1 2079.0906720929825 153.22803586993140 1500.0000000000000 7 1 8 1 2107.1672426780351 129.41915957994971 1625.0000000000000 6 2 8 1 2086.7424962556515 143.60127851351726 1625.0000000000000 6 2 8 1 2085.7896902675798 143.93880903260515 1750.0000000000000 6 2 8 1 2096.9683679530422 137.97819387953029 1750.0000000000000 6 2 8 1 2096.1920530615557 138.13983936558543 1875.0000000000000 6 2 8 1 2110.2733579141245 137.14719261606336 1875.0000000000000 6 2 8 1 2110.0044804054342 136.36664025248936 2000.0000000000000 6 2 8 1 2125.3988552854548 140.25295471705434 2000.0000000000000 6 2 8 1 2125.5628691005422 138.80541480364869 2200.0000000000000 6 2 8 1 2153.7071572377395 154.67343861421855 2200.0000000000000 4 4 8 1 2062.9537215817604 125.63590916130970 2400.0000000000000 2 6 8 1 2079.1691305633526 128.45300829445492 2400.0000000000000 4 4 8 1 2182.3609742366366 179.92427009184806 2500.0000000000000 4 12 16 1 2078.7139130813293 122.95376539994112 2500.0000000000000 2 14 16 1 2018.7865012900581 102.77076858808196 2600.0000000000000 0 8 8 1 2052.4516823807867 115.88291282769777 2600.0000000000000 1 7 8 1 2091.1503911421169 132.78123083258131 2800.0000000000000 0 8 8 1 2059.8200817505190 117.45546583916115 750.00000000000000 4 0 4 1 2094.5374089648808 141.25604727107276 1125.0000000000000 4 0 4 1 2095.1350358125869 136.23156894678814 1312.5000000000000 4 0 4 1 2098.6369500567530 132.28005930406351 1437.5000000000000 3 1 4 1 2077.3563384803633 162.04772864891063 1562.5000000000000 3 1 4 1 2082.4098006667241 148.40959832471688 1687.5000000000000 3 1 4 1 2089.2964610840449 139.93138692694600 1812.5000000000000 3 1 4 1 2102.8520906894169 136.99947469589628 1937.5000000000000 3 1 4 1 2117.6916907631139 137.58004756246686 2100.0000000000000 3 1 4 1 2139.9485619107468 145.84814899106789 2300.0000000000000 2 2 4 1 2114.8914542444581 141.62137491315409 2450.0000000000000 1 3 4 1 2082.7753243782572 129.24157555116741 2550.0000000000000 0 4 4 1 2049.5215175328744 115.04839208858810 2700.0000000000000 0 4 4 1 2056.6204723066903 116.76376156632173 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2550.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2500, 2500, 4 Adaptive temp step = 100 2500 2500, 2500, 4 Adaptive temp step = 100 2500 2600, 2600, 4 Adaptive temp step = 100 2600 2550, 2550, 4 Adaptive temp step = 100 2550 Start running job (temp, id) 2550 1000 ... Using closest available scale or default: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -2659.183736 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2550 1100 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 1735.404620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2550 1200 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -1453.579440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2550 1300 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 2759.972550 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps ['Ca', 'B'] elements: ['Ca', 'B'] counts: [24, 144] solid atom IDs: 1:168 liquid atom IDs: 169:336 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 54 folders Wrote phase_pred.csv Label counts: solid = 28 liquid = 26 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2500 | 2 | 6 | 8 2550 | 0 | 3 | 3 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2058.34 K Uncertainty = 119.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2058.7029086490288 120.35722794690561 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2500 2 6 8 2550 0 3 3 2600 0 4 4 2800 0 4 4 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2550.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2550.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2500, 2500, 4 Adaptive temp step = 100 2500 2500, 2500, 4 Adaptive temp step = 100 2500 2550, 2550, 4 Adaptive temp step = 100 2550 Start running job (temp, id) 2550 1300 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -6112.211080 Step reduced to 0.005 New scale = 1.032500000000001 ============================== Iteration 2 Current scale = 1.032500000000001 Pressure = 10590.971760 Step reduced to 0.0025 New scale = 1.035000000000001 ============================== Iteration 3 Current scale = 1.035000000000001 Pressure = 2911.453780 Converged! Now running full trajectory... Completed! ============================== 2500, 2500, 4 Adaptive temp step = 100 2500 2550, 2550, 4 Adaptive temp step = 100 2550 Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 55 folders Wrote phase_pred.csv Label counts: solid = 28 liquid = 27 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2500 | 2 | 6 | 8 2550 | 0 | 4 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.28 K Uncertainty = 115.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.2375436099364 115.48612945423474 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2500 2 6 8 2550 0 4 4 2600 0 4 4 2800 0 4 4 current fit 1 2050.2375436099364 115.48612945423474 possibilities: current fit 1 2049.5411138963450 115.42520311050738 possibilities: 500.00000000000000 2 0 2 1 2049.5582887032720 115.49329063267233 1000.0000000000000 2 0 2 1 2050.6684108401914 115.59718915917601 1000.0000000000000 2 0 2 1 2049.6916974663218 115.45264951126777 1250.0000000000000 2 0 2 1 2051.2711191218773 114.33472068051638 1250.0000000000000 2 0 2 1 2050.5115403924860 114.12879378733287 1375.0000000000000 8 0 8 1 2058.9940375516103 109.60491665605305 1375.0000000000000 7 1 8 1 2017.9909341140676 129.00299159712262 1500.0000000000000 6 2 8 1 2026.3929679039513 120.02577769816307 1500.0000000000000 7 1 8 1 2064.9575605390341 107.65676248841339 1625.0000000000000 6 2 8 1 2037.9385580369910 114.62778376571654 1625.0000000000000 6 2 8 1 2038.0234832864803 114.17804949178409 1750.0000000000000 6 2 8 1 2050.6509246369455 110.35759075194508 1750.0000000000000 6 2 8 1 2050.9035784804560 110.57102870712994 1875.0000000000000 6 2 8 1 2065.0654449240487 109.55842955734644 1875.0000000000000 6 2 8 1 2065.1383979469206 109.44026970368076 2000.0000000000000 6 2 8 1 2079.6938471692351 110.69149606524684 2000.0000000000000 6 2 8 1 2079.6263692052294 110.13479779689115 2200.0000000000000 6 2 8 1 2099.2029495830648 118.52891855004508 2200.0000000000000 4 4 8 1 2030.0869968005322 107.41324105364143 2400.0000000000000 2 6 8 1 2045.0143925347700 109.89863003904759 2400.0000000000000 4 4 8 1 2113.9619722384627 130.63207845001185 2500.0000000000000 4 12 16 1 2049.5492602647269 108.69148995146053 2500.0000000000000 2 14 16 1 2001.5013095994441 96.407008379861779 2550.0000000000000 0 8 8 1 2023.8108735757139 103.04078080710451 2550.0000000000000 1 7 8 1 2050.5458813753680 112.32021638023262 2600.0000000000000 0 8 8 1 2025.8479477084193 103.62419791113730 2600.0000000000000 0 8 8 1 2025.0647624665969 103.58534106983768 2800.0000000000000 0 8 8 1 2032.1764443293764 105.21672414721758 750.00000000000000 4 0 4 1 2049.4141461824920 115.49950888599338 1125.0000000000000 4 0 4 1 2052.3772662379729 113.19895192420613 1312.5000000000000 4 0 4 1 2055.7138748096581 110.09163511549515 1437.5000000000000 3 1 4 1 2022.1818932623751 124.59089583643063 1562.5000000000000 3 1 4 1 2031.4418681231220 117.21517282161139 1687.5000000000000 3 1 4 1 2044.1328297393536 112.50271790272359 1812.5000000000000 3 1 4 1 2057.6327668724020 109.89219902306330 1937.5000000000000 3 1 4 1 2072.4219464231592 109.69575017853376 2100.0000000000000 3 1 4 1 2089.6598770998953 114.05242672674673 2300.0000000000000 2 2 4 1 2070.6837521020088 115.59744040199762 2450.0000000000000 1 3 4 1 2046.7164388434680 110.55736729723652 2525.0000000000000 0 4 4 1 2022.6713995413863 103.23556451625406 2575.0000000000000 0 4 4 1 2024.4345121945009 103.95865117600006 2700.0000000000000 0 4 4 1 2028.9364728913229 103.86350911201232 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2550.0000000000000 K next job: 8 MD duplicate(s) at 2550.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2500, 2500, 4 Adaptive temp step = 100 2500 2500, 2500, 4 Adaptive temp step = 100 2500 2550, 2550, 4 Adaptive temp step = 100 2550 2550, 2550, 8 Adaptive temp step = 100 2550 Start running job (temp, id) 2550 1400 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 2322.955010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2550 1500 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = 4711.823160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2550 1600 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -1113.963700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2550 1700 ... Using scale from current temperature folder: 1.035000000000001 ============================== Iteration 1 Current scale = 1.035000000000001 Pressure = -2264.739930 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 59 folders Wrote phase_pred.csv Label counts: solid = 30 liquid = 29 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2500 | 2 | 6 | 8 2550 | 2 | 6 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2084.30 K Uncertainty = 124.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2083.8717318144190 123.99399187283466 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2500 2 6 8 2550 2 6 8 2600 0 4 4 2800 0 4 4 current fit 1 2083.8717318144190 123.99399187283466 possibilities: current fit 1 2084.1519709065215 124.07566714177763 possibilities: 500.00000000000000 2 0 2 1 2084.1837799265136 123.53871758528705 1000.0000000000000 2 0 2 1 2084.1008835585412 123.98113339071647 1000.0000000000000 2 0 2 1 2084.5671232569102 124.03857523263362 1250.0000000000000 2 0 2 1 2085.8472249939323 122.94328623508798 1250.0000000000000 2 0 2 1 2085.7597145280438 122.43639801521000 1375.0000000000000 8 0 8 1 2094.5034280630380 116.67174474687171 1375.0000000000000 7 1 8 1 2054.5955269376173 139.25299824675821 1500.0000000000000 6 2 8 1 2063.0841613927560 129.98248835503622 1500.0000000000000 7 1 8 1 2101.1231259522192 114.20371849463170 1625.0000000000000 6 2 8 1 2073.2723887876891 123.11482833436179 1625.0000000000000 6 2 8 1 2073.5090235257394 123.65938426030762 1750.0000000000000 6 2 8 1 2085.2066076750343 119.66787221898683 1750.0000000000000 6 2 8 1 2085.2282448992173 119.28284330817210 1875.0000000000000 6 2 8 1 2099.1031287440510 118.33117724040642 1875.0000000000000 6 2 8 1 2097.8487238916623 118.17682671911973 2000.0000000000000 6 2 8 1 2111.5111806691007 119.02432025615559 2000.0000000000000 6 2 8 1 2111.4922565578104 119.02701591861513 2200.0000000000000 6 2 8 1 2129.2468280187522 126.34792856728714 2200.0000000000000 4 4 8 1 2059.1528141908607 115.39540668578029 2400.0000000000000 2 6 8 1 2073.5962340235765 117.40680191589905 2400.0000000000000 4 4 8 1 2144.6777026594987 137.90559075607763 2500.0000000000000 4 12 16 1 2074.5352800404639 114.88078480684635 2500.0000000000000 4 12 16 1 2074.7153335111575 114.41125149728730 2550.0000000000000 4 12 16 1 2078.4569051521562 115.76777538178463 2550.0000000000000 2 14 16 1 2031.2048257029712 102.47295165423583 2600.0000000000000 0 8 8 1 2054.5569670599775 110.78956556923029 2600.0000000000000 1 7 8 1 2083.2670169901967 120.04335184409877 2800.0000000000000 0 8 8 1 2062.0701746159471 111.84958474025511 750.00000000000000 4 0 4 1 2083.8308479421921 123.47011528102315 1125.0000000000000 4 0 4 1 2086.7962546783760 120.39670313663623 1312.5000000000000 4 0 4 1 2092.0261780211285 117.91853570079537 1437.5000000000000 3 1 4 1 2058.8968230854534 134.25880537783124 1562.5000000000000 3 1 4 1 2068.2681045863446 126.36392063210725 1687.5000000000000 3 1 4 1 2079.6480425163118 121.11045017531939 1812.5000000000000 3 1 4 1 2092.1221215694445 117.69555234704994 1937.5000000000000 3 1 4 1 2104.8342888637517 118.06326531231161 2100.0000000000000 3 1 4 1 2121.5238546045184 122.12339586402719 2300.0000000000000 2 2 4 1 2101.3857439734415 122.98722590121579 2450.0000000000000 1 3 4 1 2076.5518250780224 118.46228541839241 2525.0000000000000 1 3 4 1 2080.0417960406598 119.46410904993235 2575.0000000000000 0 4 4 1 2053.6456099977449 110.42113573817865 2700.0000000000000 0 4 4 1 2058.5914549355530 110.84356548224163 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2550.0000000000000 K next job: 4 MD duplicate(s) at 2550.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2575.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2500, 2500, 4 Adaptive temp step = 100 2500 2500, 2500, 4 Adaptive temp step = 100 2500 2550, 2550, 4 Adaptive temp step = 100 2550 2550, 2550, 4 Adaptive temp step = 100 2550 2600, 2600, 4 Adaptive temp step = 100 2600 2575, 2575, 4 Adaptive temp step = 100 2575 Start running job (temp, id) 2575 1000 ... Using closest available scale or default: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -4159.076100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2575 1100 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -119.421270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2575 1200 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -1644.243190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2575 1300 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -381.095245 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4bcca07d-22e7-445e-af21-d5e128ed0ddc/CaB6/Dir_lammps/summary.out Collected 63 folders Wrote phase_pred.csv Label counts: solid = 31 liquid = 32 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 3 | 1 | 4 1750 | 3 | 1 | 4 1875 | 3 | 1 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 1 | 3 | 4 2500 | 2 | 6 | 8 2550 | 2 | 6 | 8 2575 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2082.20 K Uncertainty = 119.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2081.9591517296358 119.97692533477564 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 3 1 4 1750 3 1 4 1875 3 1 4 2000 3 1 4 2200 3 1 4 2400 1 3 4 2500 2 6 8 2550 2 6 8 2575 1 3 4 2600 0 4 4 2800 0 4 4 current fit 1 2081.9591517296358 119.97692533477564 possibilities: current fit 1 2081.8552978518956 119.78288849808185 possibilities: 500.00000000000000 2 0 2 1 2082.1500271388786 119.94696622924847 1000.0000000000000 2 0 2 1 2082.5370574146023 119.35999272135528 1000.0000000000000 2 0 2 1 2082.7083714828677 119.07867957460103 1250.0000000000000 2 0 2 1 2083.7885336822387 117.82672132934985 1250.0000000000000 2 0 2 1 2083.6758319931810 117.97381500901722 1375.0000000000000 8 0 8 1 2094.0333207589852 112.70603220554153 1375.0000000000000 7 1 8 1 2048.3306998988564 131.21528299716925 1500.0000000000000 6 2 8 1 2058.3824685168211 123.16391265097357 1500.0000000000000 7 1 8 1 2100.1416353077452 110.44278025672627 1625.0000000000000 6 2 8 1 2070.7241615678595 118.39722620757951 1625.0000000000000 6 2 8 1 2071.0785758858742 118.07055432406270 1750.0000000000000 6 2 8 1 2083.4390521603964 114.72057265661853 1750.0000000000000 6 2 8 1 2083.1045582777492 114.62443484033240 1875.0000000000000 6 2 8 1 2095.7462510037481 113.18510967980589 1875.0000000000000 6 2 8 1 2096.1471973249672 113.28658541630938 2000.0000000000000 6 2 8 1 2108.0398344133819 113.84513710515718 2000.0000000000000 6 2 8 1 2108.2488237886223 114.36031811430566 2200.0000000000000 6 2 8 1 2124.7960616554560 119.84625807397406 2200.0000000000000 4 4 8 1 2058.8463158827926 112.72775814286875 2400.0000000000000 2 6 8 1 2072.9014958245602 114.24934149152581 2400.0000000000000 4 4 8 1 2135.6871123103606 128.34358405305122 2500.0000000000000 4 12 16 1 2074.1391005485884 111.88102462566575 2500.0000000000000 4 12 16 1 2075.0395425505390 112.37483811341956 2550.0000000000000 4 12 16 1 2077.7043116471318 113.12435926900874 2550.0000000000000 4 12 16 1 2077.7037871695520 113.66430418294750 2575.0000000000000 2 6 8 1 2080.0860848023203 116.71571177544003 2575.0000000000000 1 7 8 1 2055.3954182608791 108.99546515375854 2600.0000000000000 0 8 8 1 2056.6064452530436 108.79466121295596 2600.0000000000000 1 7 8 1 2080.4782533693351 116.82410859987495 2800.0000000000000 0 8 8 1 2063.8974093810725 109.71508419078631 750.00000000000000 4 0 4 1 2082.3705509574311 119.22053897456824 1125.0000000000000 4 0 4 1 2085.4148324872108 116.39370520059738 1312.5000000000000 4 0 4 1 2090.7828597932221 113.41047336666952 1437.5000000000000 3 1 4 1 2053.3509322654909 128.09337448277506 1562.5000000000000 3 1 4 1 2064.5513881401785 120.70544955073822 1687.5000000000000 3 1 4 1 2076.5891937414344 116.26741085771546 1812.5000000000000 3 1 4 1 2089.9071795248010 113.24283119209434 1937.5000000000000 3 1 4 1 2103.0736352856252 113.60969514317463 2100.0000000000000 3 1 4 1 2116.8808423189930 115.67611551802086 2300.0000000000000 2 2 4 1 2097.8628374258064 118.00348086723835 2450.0000000000000 1 3 4 1 2075.0375857421836 114.31873556528538 2525.0000000000000 1 3 4 1 2078.2679607426803 115.75033986766371 2562.5000000000000 1 3 4 1 2079.6638712307267 115.88725489021499 2587.5000000000000 0 4 4 1 2056.4357619089119 109.01590236812737 2700.0000000000000 0 4 4 1 2060.5385634803133 109.07629800252211 === 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2500.0000000000000 K next job: 4 MD duplicate(s) at 2550.0000000000000 K next job: 4 MD duplicate(s) at 2550.0000000000000 K next job: 4 MD duplicate(s) at 2575.0000000000000 K next job: 4 MD duplicate(s) at 2575.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2600.0000000000000 K 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 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, 4 Adaptive temp step = 100 2400 2500, 2500, 4 Adaptive temp step = 100 2500 2500, 2500, 4 Adaptive temp step = 100 2500 2550, 2550, 4 Adaptive temp step = 100 2550 2550, 2550, 4 Adaptive temp step = 100 2550 2575, 2575, 4 Adaptive temp step = 100 2575 2575, 2575, 4 Adaptive temp step = 100 2575 2600, 2600, 4 Adaptive temp step = 100 2600 2600, 2600, 8 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1400 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 10.004757 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1500 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -3267.772544 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1600 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = -2983.059081 Converged! Now running full trajectory...