======================================================================================================= 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 -13.405420303400000 0.0000000000000000 -6.1461700513000004 0.0000000000000000 7.9841929782000003 -8.0175500795999994 0.0000000000000000 -7.9841929782000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.405 10.076 11.315 97.292 90.000 90.000 In UNIT-cell, number of atoms: 4 12 36 total: 52 Inverse Matrix is: -0.0000000000000000 -7.0602920049116891E-002 -7.0602920049116891E-002 -7.4596691291087022E-002 0.0000000000000000 -0.0000000000000000 0.0000000000000000 7.0897891471982638E-002 -5.4349582221400641E-002 In SUPER-cell, number of atoms: 8 24 72 total: 104 POSCAR_STRCT atoms = 104 Accepted radius = 11 with 104 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [8, 24, 72] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 17844.675800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 2670.469500 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 6147.498618 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -10499.732010 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -3848.204570 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 5224.081720 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -11909.072126 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -3413.241400 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 7001.536270 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 3718.184765 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 6617.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.4735330096364 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 17629.847600 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 13844.517060 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 9375.973880 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = 7959.606850 New scale = 1.0700000000000003 ============================== Iteration 5 Current scale = 1.0700000000000003 Pressure = 5630.510070 New scale = 1.0800000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 10788.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10809.276440547310 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 16544.356780 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 9683.978590 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 2422.419300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 10879.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10864.297862100064 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -2370.785222 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -5170.414480 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 6252.119050 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -1135.565721 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 = -6124.222620 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 7623.834160 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 4672.879380 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 5824.223700 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -6711.701536 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -5503.414491 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = 1135.406660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 5982.309770 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -2736.233685 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0600000000000005 ============================== Iteration 1 Current scale = 1.0600000000000005 Pressure = -10242.841400 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -2873.883290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 2 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2039.59 K Uncertainty = 10631.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2039.5925144000000 10634.117267837899 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 2 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -12349.700820 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = -1936.454479 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 6000.284780 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 1342.748056 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: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 2759.752760 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 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 | 2 | 2 | 4 2200 | 0 | 1 | 1 2400 | 1 | 3 | 4 2600 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2020.02 K Uncertainty = 10642.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2020.0198088000006 10646.459159688489 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 2 2 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -11009.994880 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = -8369.183600 New scale = 1.0150000000000006 ============================== Iteration 3 Current scale = 1.0150000000000006 Pressure = 1193.506800 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: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 1039.536710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 8706.200830 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -665.139600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -204.059464 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: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -998.348687 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 123.086324 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 2826.439640 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 14 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 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1957.51 K Uncertainty = 164.15 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1956.9128561901045 164.57011499588438 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 2 2 4 2200 0 4 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 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: 1.0150000000000006 ============================== Iteration 1 Current scale = 1.0150000000000006 Pressure = 10792.362520 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = -9795.449750 Step reduced to 0.005 New scale = 1.0200000000000007 ============================== Iteration 3 Current scale = 1.0200000000000007 Pressure = 3963.691965 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = -4142.613431 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0200000000000007 ============================== Iteration 1 Current scale = 1.0200000000000007 Pressure = 6038.260670 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = -13409.309680 Step reduced to 0.005 New scale = 1.0250000000000008 ============================== Iteration 3 Current scale = 1.0250000000000008 Pressure = 3646.399060 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.06 K Uncertainty = 88.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.1740357036376 88.451823441697798 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 0 4 4 2400 1 3 4 2600 0 4 4 2800 0 1 1 current fit 1 2044.1740357036376 88.451823441697798 possibilities: current fit 1 2044.5649889221168 87.909061742923896 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 -7.575360 0.128643 1000.036729 15.605605 3665.031649 0.00000028 up 9.400e-08 P1 (1) 1500/1 -7.506836 0.192513 1496.538785 15.601119 5863.662975 -0.00000061 down 7.190e-08 P1 (1) 1750/1 -7.429649 0.224187 1742.762750 15.731829 1402.816535 -0.00000077 down 4.120e-09 P1 (1) 1875/1 -7.364781 0.239950 1865.303260 16.224406 149.007570 0.00000016 up 5.100e-07 P1 (1) 1875/2 -7.357156 0.238923 1857.316195 16.360882 -2326.816963 0.00000171 up 8.220e-07 P1 (1) 1875/3 -7.391689 0.242352 1883.971885 16.154943 -3942.119885 -0.00000610 down 6.500e-07 P1 (1) 1875/4 -7.419161 0.240931 1872.931085 15.993407 2899.575635 -0.00000561 down 5.730e-07 P1 (1) 2000/1 -7.351837 0.252232 1960.780105 16.503733 233.349781 0.00000098 up 2.370e-06 P1 (1) 2000/2 -7.312881 0.256238 1991.922940 17.066896 -1859.114175 -0.00000079 down 1.990e-06 P1 (1) 2000/3 -7.298797 0.257121 1998.785810 17.084154 -799.942508 -0.00000169 down 4.740e-06 P1 (1) 2000/4 -7.283680 0.256391 1993.108190 17.121860 3248.392545 -0.00000454 down 7.560e-06 P1 (1) 2200/1 -7.263639 0.285360 2218.306095 17.353221 968.225364 -0.00000094 down 1.280e-05 P1 (1) 2200/2 -7.249301 0.283210 2201.595280 17.440224 2477.426011 0.00000115 up 2.240e-05 P1 (1) 2200/3 -7.264455 0.284467 2211.363385 17.503461 -2798.572000 -0.00000019 down 1.030e-05 P1 (1) 2200/4 -7.259879 0.284150 2208.898440 17.603727 -1947.751504 -0.00001077 down 5.960e-06 P1 (1) 2400/1 -7.207178 0.306430 2382.101030 18.117285 8.660040 -0.00000312 down 2.730e-05 P1 (1) 2400/2 -7.168992 0.305089 2371.674100 17.934613 -3527.972556 0.00000590 up 4.980e-05 P1 (1) 2400/3 -7.184323 0.308624 2399.154825 18.877802 3195.574358 -0.00000620 down 3.820e-06 P1 (1) 2400/4 -7.133580 0.307265 2388.586080 18.525279 5143.443304 -0.00000108 down 2.380e-06 P1 (1) 2600/1 -7.101166 0.332145 2581.998270 18.705317 4480.371331 0.00000170 up 2.030e-05 P1 (1) 2600/2 -7.109690 0.335475 2607.886090 18.749205 6771.176376 -0.00000424 down 5.930e-05 P1 (1) 2600/3 -7.102748 0.334974 2603.991150 18.789161 2726.336350 -0.00000692 down 5.510e-06 P1 (1) 2600/4 -7.095728 0.336903 2618.983120 18.554428 4094.548278 0.00000173 up 1.040e-05 P1 (1) 2800/1 -7.014173 0.354584 2756.433175 19.992046 5132.486126 -0.00000310 down 9.920e-05 P1 (1) 500/1 -7.641330 0.065320 507.778289 15.664414 386.263561 -0.00000030 down 1.060e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 0 | 4 | 4 2400 | 1 | 3 | 4 2600 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.26 K Uncertainty = 88.18 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 80 Total wall time = 12:37:27 Total seconds = 45447 Total GPU hours = 12.62 ====================================