======================================================================================================= 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: 8.5549359599999999 -7.8823013299999998 7.2755699999999993E-002 -7.8604040599999996 -8.4646433899999991 8.9781139999999995E-002 -3.9549122499999996 -4.2087755299999987 -11.200436830000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.633 11.552 12.602 63.168 90.576 90.221 In UNIT-cell, number of atoms: 8 total: 8 Inverse Matrix is: 6.2993662646766840E-002 -5.8629669988585022E-002 -6.0773575022214153E-005 -5.8499696171969207E-002 -6.3222449775125741E-002 -8.8678415939804646E-004 -2.6091110171878445E-004 4.4459364145310334E-002 -8.8927546799369081E-002 In SUPER-cell, number of atoms: 16 total: 16 POSCAR_STRCT atoms = 16 Too few atoms: 16 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: -3.9549122499999996 -4.2087755299999987 -11.200436830000001 -8.5549359599999999 7.8823013299999998 -7.2755699999999993E-002 7.8604040599999996 8.4646433899999991 -8.9781139999999995E-002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.602 11.633 11.552 90.221 116.832 89.424 In UNIT-cell, number of atoms: 8 total: 8 Inverse Matrix is: -6.0773575022214153E-005 -6.2993662646766840E-002 5.8629669988585022E-002 -8.8678415939804646E-004 5.8499696171969207E-002 6.3222449775125741E-002 -8.8927546799369081E-002 2.6091110171878445E-004 -4.4459364145310334E-002 In SUPER-cell, number of atoms: 16 total: 16 POSCAR_STRCT atoms = 16 Too few atoms: 16 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: 8.5549359599999999 -7.8823013299999998 7.2755699999999993E-002 -7.8604040599999996 -8.4646433899999991 8.9781139999999995E-002 -3.9549122499999996 -4.2087755299999987 -11.200436830000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.633 11.552 12.602 63.168 90.576 90.221 In UNIT-cell, number of atoms: 8 total: 8 Inverse Matrix is: 6.2993662646766840E-002 -5.8629669988585022E-002 -6.0773575022214153E-005 -5.8499696171969207E-002 -6.3222449775125741E-002 -8.8678415939804646E-004 -2.6091110171878445E-004 4.4459364145310334E-002 -8.8927546799369081E-002 In SUPER-cell, number of atoms: 16 total: 16 POSCAR_STRCT atoms = 16 Too few atoms: 16 < 50. Increasing radius from 13 to 14 Generating solid with radius = 14 *** Generate a supercell from the current unitcell *** The supercell is: -0.69453189999999998 16.346944720000000 -0.16253683999999999 -12.162582259999997 -4.4999465599999997 -11.191924110000000 -12.460427769999999 3.6264334699999994 11.217462270000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 16.362 17.130 17.154 88.111 76.376 103.051 In UNIT-cell, number of atoms: 8 total: 8 Inverse Matrix is: -2.1819963290909176E-003 -4.0581626595132106E-002 -4.0520853020109895E-002 6.0861072973547481E-002 -2.1654406406508746E-003 -1.2786564812528279E-003 -2.2099226521795776E-002 -4.4378272783903022E-002 4.4549274015466066E-002 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 14 to 15 Generating solid with radius = 15 *** Generate a supercell from the current unitcell *** The supercell is: 4.6000237100000003 -12.091076859999999 -11.127681130000001 -16.068074069999998 -8.7558144200000001 9.8293859999999997E-002 -4.6494441499999999 12.138169189999999 -11.362973670000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 17.064 18.299 17.265 95.939 98.139 84.328 In UNIT-cell, number of atoms: 8 total: 8 Inverse Matrix is: 1.8586889093089528E-002 -5.1518221771131183E-002 -1.8647662668111742E-002 -3.4609810704089361E-002 -1.9666282153622951E-002 3.3723026544691323E-002 -4.4576222336760341E-002 7.2026455134393719E-005 -4.4351324462608754E-002 In SUPER-cell, number of atoms: 56 total: 56 POSCAR_STRCT atoms = 56 Accepted radius = 15 with 56 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps ['Rb'] elements: ['Rb'] counts: [56] 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 = 1996.025670 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4133.262000 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 5716.109300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4861.449480 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 6316.739540 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 5479.222090 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 4725.083870 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2289.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2287.2743103304888 500 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 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 866.718495 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 876.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 878.32409467426339 250 0 1 1 500 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 125.0 K 125, 125, 1 Adaptive temp step = 100 125 Start running job (temp, id) 125 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -299.869614 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/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 --------------------------------------------- 125 | 1 | 0 | 1 250 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 125.55 K Uncertainty = 816.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 125.54530785937501 814.56780080544502 125 1 0 1 250 0 1 1 500 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 125.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K 125, 125, 4 Adaptive temp step = 100 125 Start running job (temp, id) 125 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -302.540930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 125 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -273.045299 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 125 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -249.071898 Converged! Now running full trajectory... Completed! ============================== 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 900.921876 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 889.599984 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 848.049176 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 125 | 4 | 0 | 4 250 | 2 | 2 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 383.83 K Uncertainty = 270.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 384.63180336439319 271.05625030756994 125 4 0 4 250 2 2 4 500 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 125.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 1 MD duplicate(s) at 375.00000000000000 K next job: 1 MD duplicate(s) at 375.00000000000000 K 125, 125, 4 Adaptive temp step = 100 125 250, 250, 4 Adaptive temp step = 100 250 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1767.883590 Converged! Now running full trajectory... Completed! ============================== 375, 375, 1 Adaptive temp step = 100 375 Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 125 | 4 | 0 | 4 250 | 2 | 2 | 4 375 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 314.58 K Uncertainty = 196.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 313.78123365103312 195.65605942436707 125 4 0 4 250 2 2 4 375 0 1 1 500 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 125.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 125, 125, 4 Adaptive temp step = 100 125 250, 250, 4 Adaptive temp step = 100 250 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1728.515360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1621.776510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1776.154160 Converged! Now running full trajectory... Completed! ============================== 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 125 | 4 | 0 | 4 250 | 2 | 2 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 246.42 K Uncertainty = 32.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 246.42321900093143 32.766987468991466 125 4 0 4 250 2 2 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 246.42321900093143 32.766987468991466 possibilities: current fit 0 246.42321900093143 32.766987468991466 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 125.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 312.50000000000000 K next job: 8 MD duplicate(s) at 250.00000000000000 K 125, 125, 4 Adaptive temp step = 100 125 250, 250, 4 Adaptive temp step = 100 250 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 312, 312, 4 Adaptive temp step = 100 312 Start running job (temp, id) 312 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1159.371975 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1186.359495 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1163.843520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1065.889528 Converged! Now running full trajectory... Completed! ============================== 250, 250, 8 Adaptive temp step = 100 250 Start running job (temp, id) 250 1400 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 834.508321 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1500 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 806.083098 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1600 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 869.380631 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1700 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 946.776829 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 125 | 4 | 0 | 4 250 | 4 | 4 | 8 312 | 0 | 4 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 243.96 K Uncertainty = 18.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 243.96146545331624 18.700701988635387 125 4 0 4 250 4 4 8 312 0 4 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 243.96146545331624 18.700701988635387 possibilities: current fit 0 243.96146545331624 18.700701988635387 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ----------- ------------ ---------- ------------------ --- 1000/1 -0.797140 0.125951 983.180580 116.470663 1213.097420 0.00000376 up 2.460e-04 125/1 -0.945486 0.015996 124.864193 94.104989 -203.867344 0.00000015 up 1.760e-07 125/2 -0.945376 0.016088 125.581262 94.121997 -197.030775 0.00000017 up 1.190e-06 125/3 -0.945239 0.015922 124.287597 94.115439 -188.097047 0.00000015 up 1.900e-07 125/4 -0.945344 0.016022 125.067096 94.127591 -192.834453 0.00000012 up 2.040e-07 1500/1 -0.762107 0.189033 1475.595580 118.945729 2679.320045 0.00000333 up 4.470e-04 2000/1 -0.733948 0.256663 2003.517850 123.971567 3215.156610 0.00000314 up 6.490e-04 250/1 -0.927052 0.032448 253.290603 96.015129 -8.244611 -0.00000072 down 5.070e-06 250/2 -0.918429 0.031960 249.478148 98.255981 -260.013071 -0.00000114 down 5.480e-06 250/3 -0.921664 0.032575 254.279834 97.911690 -363.509459 -0.00000234 down 2.910e-06 250/4 -0.927581 0.032203 251.374150 95.832641 24.942082 -0.00000099 down 2.910e-07 250/5 -0.906819 0.032193 251.299265 99.525217 -271.945322 0.00000039 up 1.890e-05 250/6 -0.926913 0.032341 252.458393 96.789646 -200.643696 -0.00000128 down 1.050e-06 250/7 -0.926954 0.032217 251.485959 96.196072 -44.012865 -0.00000130 down 2.660e-06 250/8 -0.926941 0.032154 250.994952 96.326756 -78.619931 -0.00000140 down 5.150e-06 312/1 -0.895765 0.039772 310.463391 101.602714 -262.997825 0.00000160 up 2.130e-05 312/2 -0.893230 0.040095 312.985573 102.584387 -442.304156 0.00000052 up 2.040e-05 312/3 -0.896470 0.040021 312.405503 101.972796 -468.212375 0.00000097 up 1.940e-05 312/4 -0.901242 0.039676 309.714923 101.581236 -495.559588 0.00000050 up 1.540e-05 375/1 -0.877303 0.047572 371.349107 105.742034 -447.694536 0.00000227 up 4.660e-05 375/2 -0.878312 0.047937 374.200596 105.464327 -446.607889 0.00000199 up 4.310e-05 375/3 -0.885545 0.047992 374.630622 104.456200 -493.805029 0.00000099 up 3.150e-06 375/4 -0.878171 0.048065 375.194175 105.514061 -445.916056 0.00000227 up 6.300e-05 500/1 -0.854988 0.063493 495.629109 110.012442 -210.658637 0.00000318 up 1.100e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 16 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 125 | 4 | 0 | 4 250 | 4 | 4 | 8 312 | 0 | 4 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 243.94 K Uncertainty = 18.77 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/28f8d664-9735-4d68-90e0-d5e71ceecfb1/Rb8/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 51 Total wall time = 1:15:30 Total seconds = 4530 Total GPU hours = 1.26 ====================================