======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: -6.7584629999999999 -0.11857899999999955 11.702135999999999 6.7584629999999999 9.6869920000000000 5.8510679999999997 -6.7584629999999999 9.8055710000000005 -5.8510679999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.514 13.181 13.269 85.056 97.678 83.021 In UNIT-cell, number of atoms: 4 4 8 total: 16 Inverse Matrix is: -4.9320878627778730E-002 4.9320878627778730E-002 -4.9320878627778730E-002 0.0000000000000000 5.1301616929492533E-002 5.1301616929492533E-002 5.6969656365869162E-002 2.9004672973140598E-002 -2.7964983392728567E-002 In SUPER-cell, number of atoms: 36 36 72 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 14 with 144 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps ['Na', 'S', 'O'] elements: ['Na', 'S', 'O'] counts: [36, 36, 72] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 = 22628.272800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 13441.322922 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7824.787840 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 4468.697430 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 12565.109600 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 7178.886850 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 4260.731780 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 9894.516400 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 9760.105840 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 5956.990550 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 7639.358370 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 5834.046360 New scale = 1.1 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 6810.477400 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 7661.030750 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 5415.502520 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 3955.960780 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8272.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8292.6436846988272 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5362.240110 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 4656.093270 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3021.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3021.3950117885583 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2520.080300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2224.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2217.9379897629742 500 1 0 1 625 0 1 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4925.830130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 5873.803370 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -721.403637 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -529.512790 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2836.520510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1423.849168 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2262.974612 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 2 | 2 | 4 625 | 1 | 3 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 508.70 K Uncertainty = 1624.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 508.69828744999995 1622.0145721468391 500 2 2 4 625 1 3 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 300.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 6254.245240 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -658.516044 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2011.287710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -160.541373 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 561.7780145942537 STD_LMP = 46.86506166392833 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 561.7780145942537 STD_LMP = 46.86506166392833 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== 300, 300, 1 Adaptive temp step = 100 300 Start running job (temp, id) 300 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -6430.948715 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -4535.510684 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 1 | 0 | 1 500 | 2 | 2 | 4 625 | 1 | 3 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 447.91 K Uncertainty = 141.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 447.67937296351352 141.47207678099497 300 1 0 1 500 2 2 4 625 1 3 4 750 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 Start running job (temp, id) 300 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -5720.751115 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -4358.166269 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2685.279703 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -3315.997413 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 2 | 2 | 4 625 | 1 | 3 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 502.00 K Uncertainty = 62.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 501.90863799331760 62.405233369138429 300 4 0 4 500 2 2 4 625 1 3 4 750 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 501.90863799331760 62.405233369138429 possibilities: current fit 1 501.59080818595930 62.682452280403055 possibilities: 300.00000000000000 8 0 8 1 511.14503404337813 53.314323227716855 500.00000000000000 4 4 8 1 499.91202111274487 53.866295610761306 500.00000000000000 5 3 8 1 528.66081428331222 51.032971897912944 625.00000000000000 2 6 8 1 501.82918949457894 60.166427388398681 625.00000000000000 2 6 8 1 501.65804304933471 59.857106763864358 750.00000000000000 0 8 8 1 496.42075731371699 53.565084871836078 750.00000000000000 1 7 8 1 505.39349668957101 69.951112572609176 1000.0000000000000 0 2 2 1 500.97580480870215 60.032787231782770 1000.0000000000000 0 2 2 1 501.09521834382230 60.126083480593813 1500.0000000000000 0 2 2 1 501.48343079515001 60.354080131126004 1500.0000000000000 0 2 2 1 501.85578200370117 60.430932991379663 2000.0000000000000 0 2 2 1 501.81313693742811 61.076758146776598 400.00000000000000 3 1 4 1 493.82383825667301 58.075029581901276 562.50000000000000 1 3 4 1 491.92359887440222 55.398561989700603 687.50000000000000 0 4 4 1 492.70987715486245 52.809238445750324 875.00000000000000 0 4 4 1 498.98434982212706 54.698971818515076 1250.0000000000000 0 4 4 1 501.25060889113860 56.898130594819513 1750.0000000000000 0 4 4 1 501.52715554840910 57.696130739981122 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 8 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 500, 500, 8 Adaptive temp step = 100 500 Start running job (temp, id) 500 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1447.508230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1295.942820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -227.205757 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 23.128040 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 5 | 3 | 8 625 | 1 | 3 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 528.80 K Uncertainty = 51.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 528.88453344222603 51.158590867657523 300 4 0 4 500 5 3 8 625 1 3 4 750 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 528.88453344222603 51.158590867657523 possibilities: current fit 1 528.84712497388330 51.506061534470660 possibilities: 300.00000000000000 8 0 8 1 531.92985783137419 45.617614065332191 500.00000000000000 10 6 16 1 533.17921002966204 42.709851224114317 500.00000000000000 10 6 16 1 533.38825162603393 42.523912872960814 625.00000000000000 2 6 8 1 526.48102774791596 47.049194231312853 625.00000000000000 2 6 8 1 526.00567384052636 47.123984950832472 750.00000000000000 0 8 8 1 521.04974785519039 39.941166113838236 750.00000000000000 1 7 8 1 533.53863568494364 57.379161673616650 1000.0000000000000 0 2 2 1 526.97999156893570 47.735548884908155 1000.0000000000000 0 2 2 1 527.37787105168172 47.730564777734287 1500.0000000000000 0 2 2 1 528.12904189951485 48.791187170023967 1500.0000000000000 0 2 2 1 527.70924761177741 48.799887536590546 2000.0000000000000 0 2 2 1 528.24579539943124 49.101934776411326 400.00000000000000 3 1 4 1 521.18437551032821 57.657915126980193 562.50000000000000 1 3 4 1 517.09939624045069 43.567304846255524 687.50000000000000 0 4 4 1 518.60724738260933 38.785770332860018 875.00000000000000 0 4 4 1 52323.71779655799503 41.510473776053708 1250.0000000000000 0 4 4 1 526.06845566532559 44.361264976675322 1750.0000000000000 0 4 4 1 527.02581167437381 45.474216299164276 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 2 MD duplicate(s) at 1000.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 1000, 1000, 2 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.0Pressure = -711.247390 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 5 | 3 | 8 625 | 1 | 3 | 4 750 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 527.41 K Uncertainty = 47.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 527.19896472769892 47.734598472006581 300 4 0 4 500 5 3 8 625 1 3 4 750 0 4 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 527.19896472769892 47.734598472006581 possibilities: current fit 1 527.39706452365169 47.809064665155120 possibilities: 300.00000000000000 8 0 8 1 530.08015570670852 43.417424369838848 500.00000000000000 10 6 16 1 531.32632809264112 38.963274640095371 500.00000000000000 10 6 16 1 531.41995480482899 38.842798816745599 625.00000000000000 2 6 8 1 525.79753995509964 45.114254486517602 625.00000000000000 2 6 8 1 525.69219838987760 45.231104363385803 750.00000000000000 0 8 8 1 520.96339152560245 39.287454200333393 750.00000000000000 1 7 8 1 531.87553225612248 54.651450103462921 1000.0000000000000 0 4 4 1 525.89690630163864 43.976439968939481 1000.0000000000000 0 4 4 1 525.56503363426543 44.013085844313942 1500.0000000000000 0 2 2 1 526.83348605593528 46.648141144718018 1500.0000000000000 0 2 2 1 526.60152702986375 46.620184934613299 2000.0000000000000 0 2 2 526.62048416058406 46.853488350891531 400.00000000000000 3 1 4 1 517.60167546496723 51.850301460617217 562.50000000000000 1 3 4 1 516.46391567137005 41.575201539009925 687.50000000000000 0 4 4 1 518.42668961612276 38.009595706030559 875.00000000000000 0 4 4 1 523.45346689004214 41.077666968129741 1250.0000000000000 0 4 4 1 525.64677069145569 43.037028355276846 1750.0000000000000 0 4 4 1 526.34536895845611 43.971393327253999 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 687.50000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 687, 687, 4 Adaptive temp step = 100 687 Start running job (temp, id) 687 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4551.886720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 687 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3871.283370 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 687 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3080.351710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 687 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2411.528940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 5 | 3 | 8 625 | 1 | 3 | 4 687 | 2 | 2 | 4 750 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 549.66 K Uncertainty = 65.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 550.11913232405993 65.342518327565230 300 4 0 4 500 5 3 8 625 1 3 4 687 2 2 4 750 0 4 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 550.11913232405993 65.342518327565230 possibilities: current fit 1 550.01900393882556 65.301764630996374 possibilities: 300.00000000000000 8 0 8 1 555.94380322524535 55.921711107625690 500.00000000000000 10 6 16 1 552.80075415979195 56.338388789753182 500.00000000000000 10 6 16 1 552.42351106787282 56.320569332859456 625.00000000000000 2 6 8 1 539.28205203646507 56.930414385078741 625.00000000000000 4 4 8 1 592.26889550796750 88.257839412563413 687.00000000000000 4 4 8 1 568.10046322432402 76.762845867728771 687.00000000000000 2 6 8 1 530.99327488521328 50.517527402799892 750.00000000000000 0 8 8 1 536.40454487613260 50.321752140396875 750.00000000000000 2 6 8 1 573.96243055601690 90.699748299487553 1000.0000000000000 0 4 4 1 545.34830588766056 56.189893133142910 1000.0000000000000 0 4 4 1 545.41418540068094 56.496501553472662 1500.0000000000000 0 2 2 1 547.83235731401498 60.861335331379209 1500.0000000000000 0 2 2 1 548.28475963097139 60.841445693193165 2000.0000000000000 0 2 2 1 548.35931160111568 61.162954563528032 400.00000000000000 3 1 4 1 544.12210081226419 67.715994796248111 562.50000000000000 1 3 4 1 528.38195805071848 57.238505782583225 656.00000000000000 1 3 4 1 542.93799246218919 57.663349451486397 718.50000000000000 1 3 4 1 547.78568271432221 61.082827284937188 875.00000000000000 0 4 4 1 541.02247460325520 51.539401282023263 1250.0000000000000 0 4 4 1 545.50172009283438 53.325547359827581 1750.0000000000000 0 4 4 1 546.78729698823338 55.222815041724473 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 687, 687, 4 Adaptive temp step = 100 687 687, 687, 4 Adaptive temp step = 100 687 750, 750, 4 Adaptive temp step = 100 750 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3584.565740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 5370.618600 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 1456.930090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 30 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 18 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 5 | 3 | 8 625 | 1 | 3 | 4 687 | 2 | 2 | 4 750 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 545.79 K Uncertainty = 56.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 545.45167241162937 56.524744579273701 300 4 0 4 500 5 3 8 625 1 3 4 687 2 2 4 750 0 4 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 545.45167241162937 56.524744579273701 possibilities: current fit 1 544.92425907386871 56.581158431063201 possibilities: 300.00000000000000 8 0 8 1 551.11929697444191 50.799506537814807 500.00000000000000 10 6 16 1 546.97418744902473 47.062390722510536 500.00000000000000 10 6 16 1 546.87793877475565 47.099886132187621 625.00000000000000 2 6 8 1 538.18186410415672 51.964777720986170 625.00000000000000 4 4 8 1 578.70845592018952 62.042092752737588 687.00000000000000 4 4 8 1 560.62273986978505 62.242536978222972 687.00000000000000 2 6 8 1 531.85791723221143 47.453409479728393 750.00000000000000 0 8 8 1 536.11544332326355 48.174218176799329 750.00000000000000 2 6 8 1 563.07658349931990 69.179357875406666 1000.0000000000000 0 8 8 1 542.35368823238764 49.553902186953664 1000.0000000000000 0 8 8 1 542.59735034501182 49.576928957569976 1500.0000000000000 0 2 2 1 544.70087909105143 54.936585968426535 1500.0000000000000 0 2 2 1 544.87183994645306 54.668407805364744 2000.0000000000000 0 2 2 1 545.50418200114962 54.897317332577892 400.00000000000000 3 1 4 1 535.66852839329908 55.993997977800582 562.50000000000000 1 3 4 1 527.39125025853980 51.379944878432568 656.00000000000000 1 3 4 1 541.60890035759883 52.835552779933806 718.50000000000000 1 3 4 1 545.45724015997257 55.508076254364333 875.00000000000000 0 4 4 1 540.14554928581265 49.060424377569049 1250.0000000000000 0 4 4 1 544.10680335069549 51.006229638650346 1750.0000000000000 0 4 4 1 544.95444167609310 51.663856518173091 === Find next job to run === next t job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 8 MD duplicate(s) at 687.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 687, 687, 4 Adaptive temp step = 100 687 687, 687, 4 Adaptive temp step = 100 687 750, 750, 4 Adaptive temp step = 100 750 687, 687, 8 Adaptive temp step = 100 687 Start running job (temp, id) 687 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1747.394640 Converged! Now running full trajectory..Completed! ============================== Start running job (temp, id) 687 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 5404.064870 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 3407.487120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 687 1600 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1012.948060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 687 1700 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1170.757210 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 34 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 20 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 5 | 3 | 8 625 | 1 | 3 | 4 687 | 4 | 4 | 8 750 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 560.87 K Uncertainty = 62.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 560.65917428686635 62.137340220276386 300 4 0 4 500 5 3 8 625 1 3 4 687 4 4 8 750 0 4 4 1000 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 560.65917428686635 62.137340220276386 possibilities: current fit 1 560.79908446834725 62.456465851624344 possibilities: 300.00000000000000 8 0 8 1 568.41577454702065 54.456578558939150 500.00000000000000 10 6 16 1 560.90106250179986 54.027332680942074 500.00000000000000 10 6 16 1 560.34640517729463 53.682706675160439 625.00000000000000 2 6 8 1 549.93653687533197 56.895740850040923 625.00000000000000 4 4 8 1 590.87312623413618 65.943758524634958 687.00000000000000 8 16 1 583.20284892275004 68.492885897846605 687.00000000000000 4 12 16 1 533.12949664858820 48.163801187030835 750.00000000000000 0 8 8 1 548.53576163756748 52.430179278844690 750.00000000000000 2 6 8 1 575.67860065421473 72.484549221260707 1000.0000000000000 0 8 8 1 556.91184901448503 52.989070585735902 1000.0000000000000 0 8 8 1 557.23770266591964 53.084659123425574 1500.0000000000000 0 2 2 1 560.18135572078450 59.650360392661113 1500.0000000000000 0 2 2 1 560.19717483014233 59.388945628421062 2000.0000000000000 0 2 2 1 560.36760852352870 59.878469108030927 400.00000000000000 3 1 4 1 552.39310207466485 61.849879307030818 562.50000000000000 1 3 4 1 538.94149616385494 58.010938300908229 656.00000000000000 1 3 4 1 553.31549382270703 57.406800201531922 718.50000000000000 1 3 4 1 558.15811751773913 59.004956572788466 875.00000000000000 0 4 4 1 554.13818545850563 52.702003761632774 1250.0000000000000 0 4 4 1 558.81576328899530 54.189575801387463 1750.0000000000000 0 4 4 1 560.08388401384320 55.231065265579744 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 2 MD duplicate(s) at 1500.0000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 687, 687, 4 Adaptive temp step = 100 687 687, 687, 4 Adaptive temp step = 100 687 750, 750, 4 Adaptive temp step = 100 750 1500, 1500, 2 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = -311.900007 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 35 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 21 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 5 | 3 | 8 625 | 1 | 3 | 4 687 | 4 | 4 | 8 750 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 560.44 K Uncertainty = 59.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 560.05637528431032 59.536017239159541 300 4 0 4 500 5 3 8 625 1 3 4 687 4 4 8 750 0 4 4 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 560.05637528431032 59.536017239159541 possibilities: current fit 1 560.47560536369804 59.464070951303093 possibilities: 300.00000000000000 8 0 8 1 567.58601758962016 52.961335215882706 500.00000000000000 10 6 16 1 559.34413132101963 50.776677279278523 500.00000000000000 10 6 16 1 559.25950810158190 51.046406993012496 625.00000000000000 2 6 8 1 549.90171319768297 54.792159454477499 625.00000000000000 4 4 8 1 588.92273581365021 60.871454041825764 687.00000000000000 8 8 16 1 582.59439035111802 63.724396297659339 687.00000000000000 4 12 16 1 533.67344417945299 47.537094551649588 750.00000000000000 0 8 8 1 549.09080364724502 51.097175012944646 750.00000000000000 2 6 8 1 574.14326567254693 67.647939739195110 1000.0000000000000 0 8 8 1 557.29107746457078 51.806361641649509 1000.0000000000000 0 8 8 1 556.91020146342498 52.190702392406266 1500.0000000000000 0 4 4 1 559.81379101608741 55.768327079306673 1500.0000000000000 0 4 4 1 559.52735933507915 56.018863930501055 2000.0000000000000 0 2 2 1 559.96366353157930 57.779963069343985 400.00000000000000 3 1 4 1 550.49337067504814 58.785413787090988 562.50000000000000 1 3 4 1 538.94320480392639 55.964008738900475 656.00000000000000 1 3 4 1 554.04550005328622 55.046710216675542 718.50000000000000 1 3 4 1 558.42630649371858 57.098307090657670 875.00000000000000 0 4 4 1 554.72509885946897 51.597355706051182 1250.0000000000000 0 4 4 1 559.11873559755611 53.055996845769712 1750.0000000000000 0 4 4 1 560.01864753295797 54.245768806518797 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 8 MD duplicate(s) at 750.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 687, 687, 4 Adaptive temp step = 100 687 687, 687, 4 Adaptive temp step = 100 687 750, 750, 4 Adaptive temp step = 100 750 750, 750, 8 Adaptive temp step = 100 750 Start running job (temp, id) 750 1400 ... Using scale from current temperature folder: 1.05 ================================ Iteration 1 Current scale = 1.05 Pressure = 129.611690 Converged! Now running full trajectory..Completed! ============================== Start running job (temp, id) 750 1500 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1627.770510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1600 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -708.291460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1700 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 1388.298696 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 39 folders Wrote phase_pred.csv Label counts: solid = 15 liquid = 24 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 4 | 0 | 4 500 | 5 | 3 | 8 625 | 1 | 3 | 4 687 | 4 | 4 | 8 750 | 1 | 7 | 8 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 559.23 K Uncertainty = 58.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 559.34810244357368 58.027586264292204 300 4 0 4 500 5 3 8 625 1 3 4 687 4 4 8 750 1 7 8 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 559.34810244357368 58.027586264292204 possibilities: current fit 1 559.60009204005030 58.119313177672645 possibilities: 300.00000000000000 8 0 8 1 567.22045795854365 51.202326846806407 500.00000000000000 10 6 16 1 558.55849384770556 49.186868644809955 500.00000000000000 10 6 16 1 558.37189302876527 48.878192812355934 625.00000000000000 2 6 8 1 549.82597516905673 54.801998947658774 625.00000000000000 4 4 8 1 585.80243355041159 57.196781778640904 687.00000000000000 8 8 16 1 579.33333092812393 60.287276119743638 687.00000000000000 4 12 16 1 534.50625863937887 49.014032593357960 750.00000000000000 2 14 16 1 550.79139802438442 52.223503605427801 750.00000000000000 4 12 16 1 568.18040269501159 61.525540641914709 1000.0000000000000 0 8 8 1 558.11112491954725 52.032044477890643 1000.0000000000000 0 8 8 1 558.20140763994380 52.028602690794074 1500.0000000000000 0 4 4 1 559.65335963858399 55.350860436581520 1500.0000000000000 0 4 4 1 560.03949778257947 55.330993936104420 2000.0000000000000 0 2 1 560.16630260736281 56.604957167257766 400.00000000000000 3 1 4 1 549.31491550487272 55.905656530237643 562.50000000000000 1 3 4 1 538.53801358513829 55.959765706450206 656.00000000000000 1 3 4 1 553.76421469119578 55.179807632770746 718.50000000000000 1 3 4 1 557.77314276193033 56.670157866102763 875.00000000000000 0 4 4 1 555.80535009985942 52.000678767149495 1250.0000000000000 0 4 4 1 559.93813556237626 52.849556251731741 1750.0000000000000 0 4 4 1 560.65665099286559 53.799344645095992 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 8 MD duplicate(s) at 300.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 687, 687, 4 Adaptive temp step = 100 687 687, 687, 4 Adaptive temp step = 100 687 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3788.190910 Converged! Now running full trajectory... Completed! ============================== 300, 300, 8 Adaptive temp step = 100 300 Start running job (temp, id) 300 1400 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -3633.321371 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1500 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -5934.107464 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -4266.753852 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1600 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -5206.716502 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = -3302.281504 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 300 1700 ... Using scale from current temperature folder: 1.0200000000000005 ============================== Iteration 1 Current scale = 1.0200000000000005 Pressure = -2446.201186 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 44 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 25 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total ----------------------------------------------- 300 | 8 | 0 | 8 500 | 5 | 3 | 8 625 | 1 | 3 | 4 687 | 4 | 4 | 8 750 | 1 | 7 | 8 875 | 0 | 1 | 1 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 565.67 K Uncertainty = 49.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 565.70764245558371 49.821219837946117 300 8 0 8 500 5 3 8 625 1 3 4 687 4 4 8 750 1 7 8 875 0 1 1 1000 0 4 4 1500 0 2 2 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 687, 687, 4 Adaptive temp step = 100 687 687, 687, 4 Adaptive temp step = 100 687 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.0Pressure = 3218.051781 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 3591.181490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 5263.679790 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 2660.083370 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/846d2d88-7e5f-4ae0-87bf-1017bc6488d3/Na4S4O8/Dir_lammps/summary.out Collected 47 folders Wrote phase_pred.csv Label counts: solid = 19 liquid = 28 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 300 | 8 | 0 | 8 500 | 5 | 3 | 8 625 | 1 | 3 | 4 687 | 4 | 4 | 8 750 | 1 | 7 | 8 875 | 0 | 4 | 4 1000 | 0 | 4 | 4 1500 | 0 | 2 | 2 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 562.10 K Uncertainty = 46.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 561.77801459425370 46.865061663928330 300 8 0 8 500 5 3 8 625 1 3 4 687 4 4 8 750 1 7 8 875 0 4 4 1000 0 4 4 1500 0 2 2 2000 0 1 1 current fit 1 561.77801459425370 46.865061663928330 possibilities: current fit 1 562.11571186818492 46.737818032187860 possibilities: 300.00000000000000 16 0 16 1 567.52250700605350 43.032257259785361 500.00000000000000 10 6 16 1 556.83861265715768 39.674519296940268 500.00000000000000 10 6 16 1 556.59598934222367 39.820135552996035 625.00000000000000 2 6 8 1 555.01884426485162 44.008072715623456 625.00000000000000 4 4 8 1 584.59435041745951 45.111742964840921 687.00000000000000 8 8 16 1 581.89550054956806 46.965212017022637 687.00000000000000 4 12 16 1 540.96470742166616 41.492296595261436 750.00000000000000 2 14 16 1 556.62171020938206 44.113670852894785 750.00000000000000 4 12 16 1 573.27705392481505 48.779211132751747 875.00000000000000 0 8 8 1 559.18390358052204 44.093749891601576 875.00000000000000 0 8 8 1 559.03695608478574 44.167632369826556 1000.0000000000000 0 8 8 1 560.92809147986191 44.551738746473731 1000.0000000000000 0 8 8 1 560.72536416508410 44.576864271670971 1500.0000000000000 0 4 4 1 561.97977598907880 45.880477516366454 1500.0000000000000 0 4 4 1 562.05045832562189 45.901662229097042 2000.0000000000000 0 2 2 1 561.96427929679032 46.348198750118954 400.00000000000000 3 1 4 1 547.22158742210263 45.826450796718220 562.50000000000000 1 3 4 1 544.18962793474009 43.982405364477877 656.00000000000000 1 3 4 1 558.37252817704973 44.897367187122605 718.50000000000000 1 3 4 1 562.52959343866030 45.830763645655587 812.50000000000000 0 4 4 1 557.51643410302063 43.857978163550122 937.50000000000000 0 4 4 1 560.20389131258787 44.294138390233428 1250.0000000000000 0 4 4 1 561.92993089247614 44.848530792853332 1750.0000000000000 0 4 4 1 562.16410056049733 45.381305382621228 === Find next job to run === next job: 4 MD duplicate(s) at 300.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 687.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 16 MD duplicate(s) at 500.00000000000000 K 300, 300, 4 Adaptive temp step = 100 300 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 687, 687, 4 Adaptive temp step = 100 687 687, 687, 4 Adaptive temp step = 100 687 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 500, 500, 16 Adaptive temp step = 100 500 Start running job (temp, id) 500 1800 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -911.406714 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1900 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2584.390664 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2000 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 322.849659 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1065.584780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 2200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -146.001240 Converged! Now running full trajectory...